Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,300 | 10.916245 | 10.916245 | 0.484721 | -0.807535 | 0.881078 | 230.263 | 216.151 | 230.094294 | 88 | 0 | 0.310186 | -0.496745 | 0.496745 | 0.310186 | 1.176471 | 1.823529 | 2.470588 | 16.46534 | 9.977605 | 2.130996 | -2.083501 | 2.246121 | -2.06481 | 5.859995 | -0.137858 | 2.359846 | 2.478964 | 560.39592 | 12.413849 | 9.805162 | 9.805162 | 8.113392 | 5.420872 | 5.420872 | 4.032444 | 4.032444 | 2.941891 | 2.941891 | 1.781186 | 1.781186 | -2.03 | 7,938.521015 | 11.455256 | 4.454043 | 2.228493 | 99.642137 | 9.84339 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 24.265468 | 35.392371 | 0 | 13.027704 | 14.637928 | 16.741754 | 0 | 0 | 0 | 12.841643 | 7.109798 | 41.961654 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 18.18563 | 4.794537 | 0 | 18.405095 | 36.398202 | 0 | 10.772448 | 0 | 46.53 | 11.887211 | 4.794537 | 0 | 0 | 0 | 22.085412 | 0 | 14.033535 | 36.398202 | 0 | 9.84339 | 5.144088 | 0 | 10.916245 | 11.041058 | 0.814969 | -0.489911 | 11.425673 | 0 | 1.687523 | 1.627022 | 0.214286 | 17 | 1 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 3 | 3 | 0 | 0 | 0 | 2 | 3.0365 | 66.5508 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
|
1,301 | 10.571485 | 10.571485 | 0.386574 | -1.790417 | 0.688068 | 166.176 | 156.096 | 166.062994 | 64 | 0 | 0.339595 | -0.478859 | 0.478859 | 0.339595 | 1.333333 | 1.833333 | 2.25 | 16.406807 | 9.965843 | 2.309712 | -2.170471 | 2.190699 | -2.31077 | 5.779307 | -0.15712 | 2.056216 | 3.060013 | 277.084939 | 9.190234 | 6.689427 | 6.689427 | 5.548547 | 3.562021 | 3.562021 | 2.743392 | 2.743392 | 1.752343 | 1.752343 | 0.886164 | 0.886164 | -1.35 | 460.592335 | 8.743897 | 2.948023 | 1.455396 | 70.276219 | 10.213055 | 0 | 5.601051 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 30.331835 | 12.487189 | 0 | 0 | 15.007592 | 5.969305 | 0 | 0 | 0 | 12.524788 | 0 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 16.18236 | 10.395588 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 57.53 | 11.570356 | 9.901065 | 0 | 0 | 5.563451 | 0 | 6.923737 | 30.331835 | 0 | 0 | 5.106527 | 0 | 0 | 10.571485 | 18.108207 | -1.403843 | -1.241944 | 8.294799 | 0 | 1.25463 | 0 | 0.222222 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 0.9787 | 43.6486 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C1=CC=CC=C1)(C(=O)O)O
|
1,302 | 11.171258 | 11.171258 | 0.34081 | -0.523059 | 0.338381 | 339.545 | 306.281 | 339.2232 | 132 | 0 | 0.322993 | -0.467831 | 0.467831 | 0.322993 | 1.043478 | 1.608696 | 2.173913 | 32.166492 | 10.066439 | 2.11875 | -2.072355 | 2.123939 | -2.334119 | 7.990108 | -0.141046 | 2.496158 | 3.895668 | 434.650567 | 17.664926 | 15.354137 | 16.170633 | 10.86228 | 8.221981 | 9.376681 | 6.126889 | 7.201804 | 3.473725 | 4.470913 | 1.954487 | 2.882956 | -1 | 66,245.524117 | 22 | 13.44 | 13.161458 | 145.977468 | 10.47053 | 6.041841 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 11.761885 | 0 | 34.947374 | 53.378235 | 11.505707 | 7.109798 | 9.5314 | 17.73119 | 0 | 0 | 5.733667 | 59.420076 | 18.615505 | 34.947374 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 30.626651 | 9.5314 | 0 | 53.378235 | 34.947374 | 0 | 0 | 0 | 52.32 | 6.041841 | 4.794537 | 0 | 5.969305 | 5.752854 | 31.43614 | 23.829111 | 11.761885 | 0 | 50.659872 | 5.733667 | 4.603876 | 1.662818 | 11.171258 | 0 | 9.931535 | 1.144927 | -0.523059 | 11.320408 | 8.654386 | 1.367184 | 0.631579 | 23 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 11 | 0 | 0 | 0 | 0 | 4.6391 | 102.7294 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(=CCCC(=CCCC(=CCSCC(C(=O)OC)N)C)C)C
|
1,303 | 11.534022 | 11.534022 | 0.017862 | 0.017862 | 0.31875 | 466.67 | 424.334 | 466.330777 | 186 | 0 | 0.247629 | -0.325895 | 0.325895 | 0.247629 | 0.617647 | 1.029412 | 1.470588 | 16.139516 | 9.909638 | 2.205044 | -2.256739 | 2.280364 | -2.276701 | 5.265938 | 0.438026 | 2.839502 | 0.995824 | 930.451082 | 23.589365 | 20.594307 | 20.594307 | 16.70351 | 13.615026 | 13.615026 | 10.139263 | 10.139263 | 7.548643 | 7.548643 | 5.688046 | 5.688046 | -2.18 | 61,348,549.365306 | 24.929175 | 13.053824 | 7.158888 | 202.907858 | 20.601534 | 0 | 0 | 11.118534 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 50.657664 | 75.582989 | 35.604272 | 0 | 0 | 0 | 0 | 20.601534 | 0 | 101.975184 | 13.089513 | 67.487835 | 0 | 0 | 21.752111 | 0 | 0 | 0 | 23.05747 | 12.841643 | 0 | 111.6483 | 33.854543 | 0 | 0 | 0 | 89.78 | 0 | 9.589074 | 0 | 11.118534 | 12.083682 | 50.160655 | 75.335119 | 12.132734 | 12.132734 | 20.601534 | 0 | 0 | 0 | 29.091889 | 7.424058 | 4.886308 | 0 | 8.1434 | 16.99584 | 2.125172 | 0 | 0.642857 | 34 | 4 | 6 | 2 | 0 | 2 | 0 | 2 | 2 | 4 | 4 | 6 | 13 | 0 | 0 | 0 | 4 | 4.8182 | 138.4248 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 |
C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
|
1,304 | 11.543575 | 11.543575 | 0.021247 | 0.021247 | 0.24273 | 494.724 | 448.356 | 494.362077 | 198 | 0 | 0.247629 | -0.325895 | 0.325895 | 0.247629 | 0.583333 | 0.972222 | 1.388889 | 16.13952 | 9.909794 | 2.205091 | -2.256298 | 2.280635 | -2.276393 | 5.265988 | 0.439573 | 2.88134 | 0.953089 | 960.229793 | 25.003578 | 22.00852 | 22.00852 | 17.70351 | 14.615026 | 14.615026 | 10.84637 | 10.84637 | 8.048643 | 8.048643 | 6.041599 | 6.041599 | -2.18 | 162,979,056.160974 | 26.87096 | 14.531812 | 8.170951 | 215.637742 | 20.601534 | 0 | 0 | 11.118534 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 63.499307 | 75.582989 | 35.604272 | 0 | 0 | 0 | 0 | 20.601534 | 0 | 114.816828 | 13.089513 | 67.487835 | 0 | 0 | 21.752111 | 0 | 0 | 0 | 23.05747 | 12.841643 | 0 | 124.489943 | 33.854543 | 0 | 0 | 0 | 89.78 | 0 | 9.589074 | 0 | 11.118534 | 12.083682 | 50.160655 | 88.176762 | 12.132734 | 12.132734 | 20.601534 | 0 | 0 | 0 | 29.120662 | 7.439035 | 4.912226 | 0 | 8.173004 | 19.879584 | 2.142156 | 0 | 0.666667 | 36 | 4 | 6 | 2 | 0 | 2 | 0 | 2 | 2 | 4 | 4 | 6 | 15 | 0 | 0 | 0 | 4 | 5.5984 | 147.6588 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 |
C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4
|
1,305 | 11.592046 | 11.592046 | 0.414158 | -0.753933 | 0.481942 | 259.306 | 238.138 | 259.153206 | 104 | 0 | 0.407798 | -0.443824 | 0.443824 | 0.407798 | 1.166667 | 1.722222 | 2.166667 | 16.566629 | 10.177982 | 2.2101 | -2.220929 | 2.061161 | -2.512425 | 5.850412 | -0.123376 | 2.136486 | 4.154055 | 311.900411 | 14.344935 | 11.365044 | 11.365044 | 8.152884 | 5.650275 | 5.650275 | 4.882711 | 4.882711 | 1.803331 | 1.803331 | 1.031997 | 1.031997 | -1.79 | 3,779.443183 | 16.21 | 6.827096 | 7.477903 | 106.63637 | 20.687229 | 11.642892 | 0 | 12.317275 | 0 | 6.09324 | 9.589074 | 4.794537 | 0 | 0 | 0 | 34.618686 | 0 | 6.165776 | 19.120475 | 18.410515 | 0 | 15.950366 | 0 | 52.427353 | 0 | 0 | 0 | 0 | 15.950366 | 4.794537 | 0 | 0 | 36.219182 | 14.325937 | 0 | 34.618686 | 0 | 0 | 0 | 0 | 96.53 | 29.809087 | 14.383612 | 0 | 0 | 6.410095 | 0 | 6.923737 | 27.694949 | 0 | 15.950366 | 4.736863 | 5.00916 | 0 | 33.140885 | 7.25791 | -0.618408 | -0.414158 | -0.753933 | -0.684515 | 8.31306 | 0 | 0.727273 | 18 | 3 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 7 | 5 | 0 | 0 | 0 | 0 | 0.1078 | 65.6361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(=O)NC(C)NC=O)NC(=O)OC(C)(C)C
|
1,306 | 11.818643 | 11.818643 | 0.003231 | -0.268374 | 0.33067 | 352.438 | 328.246 | 352.189926 | 136 | 0 | 0.305625 | -0.468979 | 0.468979 | 0.305625 | 1.038462 | 1.692308 | 2.269231 | 16.523039 | 9.882881 | 2.173158 | -2.171787 | 2.265357 | -2.135672 | 5.950276 | -0.140639 | 2.647613 | 2.164173 | 799.71341 | 19.104084 | 14.78867 | 14.78867 | 12.401086 | 8.34886 | 8.34886 | 6.165592 | 6.165592 | 4.356188 | 4.356188 | 2.823105 | 2.823105 | -3.15 | 557,364.835757 | 19.178398 | 8.802232 | 5.173333 | 152.733585 | 16.204198 | 11.67124 | 0 | 0 | 0 | 5.969305 | 15.613104 | 0 | 0 | 0 | 42.464569 | 35.952819 | 11.126903 | 13.530619 | 9.5314 | 17.640545 | 10.818567 | 0 | 11.467335 | 25.180371 | 7.109798 | 70.784743 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 24.750342 | 15.952222 | 10.818567 | 41.013355 | 48.530937 | 0 | 0 | 0 | 126.04 | 0 | 4.794537 | 0 | 29.979273 | 11.126903 | 23.968546 | 7.109798 | 6.066367 | 42.464569 | 0 | 27.022765 | 4.830648 | 0 | 11.818643 | 15.040599 | 14.449515 | -0.255514 | 14.954128 | 1.781159 | 0 | 1.380822 | 0.25 | 26 | 6 | 6 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 6 | 8 | 0 | 0 | 0 | 2 | 2.53424 | 102.6112 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)CC(CCC1=CC=C(C=C1)C(=N)N)C2=CC(=CC=C2)C(=N)N
|
1,307 | 12.751345 | 12.751345 | 0.123564 | -0.438215 | 0.755262 | 383.4 | 362.232 | 383.136887 | 146 | 0 | 0.342687 | -0.49284 | 0.49284 | 0.342687 | 1.071429 | 1.857143 | 2.607143 | 16.696966 | 9.859846 | 2.438662 | -2.372651 | 2.504098 | -2.355193 | 5.978352 | 0.00935 | 3.292373 | 1.633963 | 971.853548 | 19.413485 | 15.982125 | 15.982125 | 13.617724 | 9.205555 | 9.205555 | 7.170936 | 7.170936 | 5.771033 | 5.771033 | 4.421244 | 4.421244 | -2.93 | 4,826,094.921337 | 17.187648 | 6.306613 | 2.355447 | 162.244565 | 23.684315 | 11.667418 | 22.998047 | 6.792942 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 6.066367 | 42.794498 | 12.108208 | 20.261436 | 28.478852 | 5.969305 | 0 | 4.89991 | 0 | 18.566629 | 34.604966 | 46.519274 | 0 | 22.998047 | 18.947452 | 0 | 22.998047 | 0 | 45.474181 | 11.157685 | 0 | 39.19415 | 24.265468 | 0 | 0 | 0 | 66.46 | 12.073272 | 4.794537 | 0 | 12.834783 | 17.062475 | 35.591505 | 12.673249 | 7.109798 | 31.31314 | 4.89991 | 23.684315 | 27.795095 | 0 | 14.967903 | 0 | 3.536013 | 2.043232 | 7.646172 | 0.463006 | 1.088252 | 5.126994 | 0.380952 | 28 | 0 | 7 | 0 | 3 | 3 | 2 | 0 | 2 | 7 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 2.8732 | 99.3425 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
|
1,308 | 10.573556 | 10.573556 | 0.039352 | -1.316412 | 0.52964 | 173.168 | 162.08 | 173.068808 | 68 | 0 | 0.323198 | -0.481025 | 0.481025 | 0.323198 | 1.416667 | 2 | 2.25 | 16.372953 | 9.976697 | 2.440453 | -2.162796 | 2.32338 | -2.452678 | 5.810668 | -0.143773 | 2.330174 | 2.666323 | 227.446266 | 9.353371 | 6.486945 | 6.486945 | 5.455013 | 3.706416 | 3.706416 | 3.239252 | 3.239252 | 2.324732 | 2.324732 | 1.480637 | 1.480637 | -1.1 | 466.034754 | 8.991743 | 2.745629 | 1.402614 | 69.174475 | 15.946722 | 5.538925 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 0 | 19.262465 | 0 | 5.917906 | 19.802129 | 11.938611 | 0 | 0 | 11.651574 | 24.80139 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 27.690591 | 9.589074 | 5.917906 | 19.262465 | 0 | 0 | 0 | 0 | 100.62 | 23.395442 | 9.589074 | 0 | 12.841643 | 6.420822 | 0 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 21.03702 | 17.232887 | 4.150764 | -2.651921 | 0 | 0.647917 | 0 | 0 | 0.714286 | 12 | 4 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 1 | 0 | 1 | 1 | -0.3468 | 39.531 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(CC1C(=O)O)(C(=O)O)N
|
1,309 | 12.608812 | 12.608812 | 0.006249 | -0.35444 | 0.804197 | 339.391 | 318.223 | 339.147058 | 130 | 0 | 0.342687 | -0.49284 | 0.49284 | 0.342687 | 1.08 | 1.88 | 2.64 | 16.554895 | 9.864707 | 2.430933 | -2.371276 | 2.485904 | -2.354549 | 5.97815 | 0.009379 | 2.969195 | 1.841722 | 832.441021 | 17.551677 | 14.613222 | 14.613222 | 12.151397 | 8.392607 | 8.392607 | 6.465466 | 6.465466 | 5.191709 | 5.191709 | 3.980022 | 3.980022 | -2.53 | 811,519.631416 | 15.966483 | 6.078877 | 2.380662 | 146.658363 | 14.210589 | 11.667418 | 11.499024 | 0 | 0 | 5.969305 | 4.89991 | 4.794537 | 0 | 0 | 30.331835 | 30.661764 | 12.108208 | 20.261436 | 19.005126 | 5.969305 | 0 | 4.89991 | 0 | 18.566629 | 27.812023 | 58.652008 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 38.681238 | 11.157685 | 0 | 39.19415 | 36.398202 | 0 | 0 | 0 | 48 | 0 | 4.794537 | 0 | 18.115113 | 17.062475 | 18.52903 | 11.126903 | 14.219595 | 18.199101 | 30.146683 | 14.210589 | 16.591135 | 0 | 14.864852 | 0 | 3.867378 | 0.627501 | 12.122253 | 0.649606 | 0.928922 | 5.181686 | 0.35 | 25 | 0 | 5 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 0 | 5 | 3 | 0 | 0 | 0 | 4 | 3.1445 | 93.2195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC2=CC=CC=C2C1C3C4=C(C(=C(C=C4)OC)OC)C(=O)O3
|
1,310 | 11.543126 | 11.543126 | 0.304797 | -5.289286 | 0.282801 | 451.225 | 436.105 | 451.029415 | 158 | 0 | 0.480704 | -0.387419 | 0.480704 | 0.387419 | 1.068966 | 1.827586 | 2.551724 | 31.27025 | 10.128415 | 2.455734 | -2.172796 | 2.573153 | -2.33234 | 7.602407 | -0.050289 | 3.294776 | 1.538866 | 1,142.701189 | 20.974327 | 14.233714 | 16.022568 | 13.556262 | 7.956356 | 10.982098 | 6.109573 | 8.939234 | 4.175352 | 6.327068 | 2.955238 | 4.554403 | -1.77 | 3,243,561.615951 | 20.500664 | 7.177914 | 3.976541 | 160.539209 | 29.630153 | 24.639219 | 23.038956 | 0 | 0 | 15.645394 | 13.491541 | 24.082032 | 4.310631 | 0 | 0 | 0 | 12.393687 | 12.934202 | 47.594628 | 32.456449 | 0 | 23.91973 | 0 | 24.5398 | 6.606882 | 25.048327 | 0 | 0 | 0 | 0 | 0 | 15.645394 | 73.731801 | 22.701338 | 0 | 6.227901 | 25.048327 | 0 | 16.811055 | 0 | 210.99 | 46.792077 | 24.236563 | 0 | 0 | 16.811055 | 0 | 17.22174 | 16.794382 | 0 | 23.786314 | 14.523686 | 38.829184 | 0 | 39.095405 | 20.508803 | 1.230599 | 0 | 0 | 0.498749 | -0.798546 | -10.419751 | 0.416667 | 29 | 5 | 15 | 0 | 1 | 1 | 0 | 3 | 3 | 12 | 5 | 17 | 6 | 0 | 1 | 1 | 4 | -1.0755 | 91.108 | 0 | 2 | 2 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O
|
1,311 | 9.17537 | 9.17537 | 0.25287 | -1.011898 | 0.299663 | 163.173 | 150.069 | 163.084458 | 66 | 0 | 0.098982 | -0.393621 | 0.393621 | 0.098982 | 1.454545 | 2.090909 | 2.454545 | 16.344799 | 10.06474 | 2.36498 | -2.19361 | 2.102644 | -2.443767 | 4.937211 | -0.009765 | 2.320477 | 2.471522 | 131.750691 | 8.430721 | 6.012469 | 6.012469 | 5.163902 | 3.54955 | 3.54955 | 2.741894 | 2.741894 | 1.926449 | 1.926449 | 1.21486 | 1.21486 | -0.2 | 357.353392 | 8.892593 | 3.464719 | 1.68694 | 64.284928 | 25.742898 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 30.960622 | 20.42611 | 0 | 0 | 5.316789 | 0 | 24.35374 | 13.151638 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 57.931488 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 92.95 | 30.960622 | 5.106527 | 0 | 6.544756 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 15.319582 | 0 | 0 | 0 | 38.458194 | 0 | 0 | -0.615741 | -2.846759 | -0.162361 | 0 | 1 | 11 | 5 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 5 | 5 | 2 | 0 | 1 | 1 | 1 | -2.9668 | 36.8969 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(N1)C(CO)O)O)O
|
1,312 | 12.351551 | 12.351551 | 0.181782 | -4.956451 | 0.896748 | 259.227 | 247.131 | 259.082013 | 98 | 0 | 0.451705 | -0.345818 | 0.451705 | 0.345818 | 1.222222 | 1.777778 | 2.222222 | 19.413305 | 10.018836 | 2.430819 | -2.177018 | 2.193878 | -2.468256 | 5.920607 | -0.173222 | 2.264713 | 2.857979 | 428.698705 | 13.759149 | 9.621598 | 9.621598 | 8.303549 | 5.225031 | 5.225031 | 3.804842 | 3.804842 | 2.256026 | 2.256026 | 1.501991 | 1.501991 | -1.85 | 6,640.139293 | 14.21192 | 5.660092 | 4.195403 | 101.990568 | 5.316789 | 6.041841 | 0 | 5.90718 | 5.783245 | 6.176299 | 9.589074 | 0 | 13.171245 | 0 | 30.331835 | 5.563451 | 13.344559 | 0 | 22.76032 | 11.690425 | 0 | 5.316789 | 0 | 25.562698 | 0 | 35.895287 | 0 | 0 | 5.316789 | 13.171245 | 0 | 0 | 23.908564 | 16.009896 | 0 | 12.487189 | 30.331835 | 0 | 0 | 0 | 46.17 | 23.908564 | 22.76032 | 0 | 6.420822 | 5.563451 | 6.923737 | 0 | 30.331835 | 5.316789 | 0 | 0 | 37.054654 | 0 | 22.009987 | 2.026199 | 0.549861 | -2.615663 | 6.62545 | -5.138234 | 1.071079 | 0 | 0.333333 | 18 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 6 | 4 | 0 | 0 | 0 | 1 | 1.8652 | 58.8127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC(CC1=CC=CC=C1)C(=O)C(F)(F)F
|
1,313 | 14.132016 | 14.132016 | 0.02243 | -6.41365 | 0.126226 | 633.278 | 611.102 | 633.041394 | 222 | 0 | 0.479204 | -0.387419 | 0.479204 | 0.387419 | 1 | 1.615385 | 2.230769 | 31.264275 | 10.128388 | 2.560305 | -2.24729 | 2.686927 | -2.333005 | 7.64295 | -0.05053 | 3.325831 | 1.6195 | 1,344.490797 | 29.604084 | 19.145003 | 21.828285 | 17.690889 | 10.464517 | 15.149834 | 8.224877 | 13.510841 | 5.408943 | 9.721512 | 3.344436 | 6.355089 | -1.6 | 126,861,865.058202 | 31.9214 | 10.998569 | 6.832463 | 214.418296 | 40.257232 | 30.15592 | 17.692941 | 0 | 0 | 34.341457 | 18.220943 | 23.827615 | 17.56166 | 0 | 0 | 6.420822 | 12.841643 | 12.934202 | 74.614748 | 39.995962 | 0 | 19.519035 | 0 | 55.1295 | 12.340549 | 12.65464 | 0 | 0 | 5.733667 | 23.379523 | 0 | 23.014222 | 85.551753 | 27.266386 | 0 | 25.490366 | 12.65464 | 0 | 11.163878 | 0 | 269.9 | 84.750604 | 51.256683 | 0 | 16.981741 | 0 | 17.22174 | 0 | 0 | 0 | 23.786314 | 20.257354 | 104.041001 | 0 | 47.776939 | 20.571081 | -3.779444 | -0.02243 | 0 | -9.454664 | -1.146492 | -18.235991 | 0.666667 | 39 | 8 | 17 | 0 | 1 | 1 | 0 | 2 | 2 | 13 | 7 | 24 | 12 | 0 | 1 | 1 | 3 | 0.8803 | 118.1357 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N
|
1,314 | 2.475694 | 2.475694 | 1.156085 | 1.156085 | 0.609229 | 191.298 | 172.146 | 191.154275 | 76 | 0 | 0.096064 | -0.360232 | 0.360232 | 0.096064 | 1 | 1.571429 | 2.142857 | 15.368223 | 10.207515 | 2.233327 | -2.395827 | 2.162764 | -2.543979 | 5.455437 | -0.8903 | 2.189789 | 2.028415 | 282.449856 | 10.018662 | 9.109606 | 9.109606 | 6.673433 | 5.293629 | 5.293629 | 4.705542 | 4.705542 | 3.071831 | 3.071831 | 1.903461 | 1.903461 | -1.02 | 1,856.941328 | 9.531779 | 3.618016 | 2.07092 | 86.344863 | 9.382941 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.199101 | 12.132734 | 5.687386 | 40.27437 | 4.483031 | 5.687386 | 0 | 0 | 0 | 0 | 45.174279 | 30.331835 | 0 | 0 | 4.89991 | 5.687386 | 0 | 0 | 44.7574 | 0 | 0 | 0 | 30.331835 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 4.483031 | 31.866412 | 0 | 0 | 49.327089 | 0 | 1.156085 | 0 | 2.475694 | 0 | 1.367778 | 0 | 10.706314 | 0 | 4.845055 | 4.615741 | 0.5 | 14 | 0 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 2 | 1 | 0 | 1 | 1 | 2 | 1.583 | 60.4974 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1(CCN(CC1)C2=CC=CC=C2)C
|
1,315 | 5.39508 | 5.39508 | 0.854339 | 0.854339 | 0.522778 | 172.316 | 148.124 | 172.193949 | 74 | 0 | -0.007728 | -0.330474 | 0.330474 | 0.007728 | 0.416667 | 0.666667 | 0.916667 | 14.512585 | 10.084019 | 1.896693 | -1.995049 | 2.068733 | -1.978669 | 4.468448 | 0.572072 | 2.098391 | 2.727243 | 64.238831 | 9.071068 | 8.225768 | 8.225768 | 5.914214 | 5.316497 | 5.316497 | 3.405777 | 3.405777 | 2.158248 | 2.158248 | 1.349335 | 1.349335 | -0.08 | 488.925094 | 11.92 | 10.92 | 9.92 | 76.703511 | 11.467335 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38.52493 | 25.931156 | 0 | 0 | 0 | 0 | 0 | 0 | 11.467335 | 51.366573 | 13.089513 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 13.089513 | 0 | 0 | 51.366573 | 0 | 0 | 0 | 0 | 52.04 | 0 | 0 | 0 | 0 | 0 | 13.089513 | 51.366573 | 0 | 0 | 0 | 11.467335 | 0 | 0 | 0 | 0 | 10.790161 | 0 | 0 | 10.501161 | 1.708678 | 0 | 1 | 12 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 9 | 0 | 0 | 0 | 0 | 2.0246 | 55.0448 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
C(CCCCCN)CCCCN
|
1,316 | 4.346852 | 4.346852 | 0.977407 | 0.977407 | 0.49698 | 180.21 | 172.146 | 180.068748 | 66 | 0 | 0.096401 | -0.25396 | 0.25396 | 0.096401 | 0.642857 | 1.142857 | 1.642857 | 14.722563 | 10.123133 | 1.995481 | -1.997694 | 2.199644 | -1.826177 | 6.017736 | 1.374353 | 2.289327 | 2.610319 | 547.292517 | 9.380469 | 7.513229 | 7.513229 | 6.94949 | 4.534979 | 4.534979 | 3.215805 | 3.215805 | 2.344597 | 2.344597 | 1.67974 | 1.67974 | -1.96 | 3,408.807763 | 7.444412 | 2.771029 | 0.97292 | 81.234028 | 0 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 24.265468 | 12.132734 | 23.166136 | 11.033401 | 0 | 21.80585 | 0 | 9.967957 | 0 | 0 | 0 | 48.79189 | 0 | 0 | 0 | 0 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 48.79189 | 0 | 21.80585 | 0 | 25.78 | 0 | 0 | 0 | 0 | 0 | 21.80585 | 0 | 12.393687 | 12.132734 | 34.233425 | 0 | 0 | 0 | 8.693704 | 2.27537 | 1.954815 | 0 | 12.138704 | 3.604074 | 0 | 0 | 0 | 14 | 0 | 2 | 0 | 0 | 0 | 1 | 2 | 3 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 2.783 | 57.044 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
|
1,317 | 10.374309 | 10.374309 | 0.362825 | -1.128947 | 0.437786 | 304.345 | 288.217 | 304.109944 | 114 | 0 | 0.110195 | -0.389965 | 0.389965 | 0.110195 | 0.782609 | 1.478261 | 2.26087 | 16.360212 | 9.799608 | 2.342806 | -2.31901 | 2.413928 | -2.380352 | 6.233685 | -0.06817 | 2.577639 | 1.989427 | 1,037.250607 | 15.714814 | 12.399601 | 12.399601 | 11.147867 | 7.884475 | 7.884475 | 6.507285 | 6.507285 | 5.243148 | 5.243148 | 4.106965 | 4.106965 | -2.2 | 337,732.611 | 13.258377 | 4.417888 | 1.642586 | 132.29206 | 15.319582 | 12.207933 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42.464569 | 49.510615 | 6.420822 | 6.103966 | 15.319582 | 32.317345 | 0 | 0 | 0 | 24.732721 | 0 | 59.65784 | 0 | 0 | 0 | 0 | 0 | 0 | 27.527515 | 6.420822 | 0 | 17.230869 | 48.530937 | 0 | 32.317345 | 0 | 60.69 | 18.311899 | 15.319582 | 0 | 0 | 6.420822 | 21.899351 | 21.544897 | 0 | 6.066367 | 42.464569 | 0 | 0 | 0 | 0 | 37.355713 | 1.67568 | 0 | 16.548024 | -2.746084 | 0 | 0 | 0.2 | 23 | 3 | 3 | 1 | 0 | 1 | 4 | 0 | 4 | 3 | 3 | 3 | 0 | 0 | 0 | 0 | 5 | 2.8953 | 90.8234 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(C2=C1C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O)O)O
|
1,318 | 12.244352 | 12.244352 | 0.012407 | -0.620516 | 0.530647 | 256.213 | 248.149 | 256.037173 | 94 | 0 | 0.198027 | -0.507941 | 0.507941 | 0.198027 | 0.736842 | 1.421053 | 2.157895 | 16.304294 | 9.831155 | 2.327128 | -2.181952 | 2.379433 | -2.203516 | 6.29158 | 0.097563 | 2.387764 | 2.362771 | 745.741811 | 13.731686 | 9.544889 | 9.544889 | 9.002908 | 5.477786 | 5.477786 | 4.243991 | 4.243991 | 3.12072 | 3.12072 | 2.197089 | 2.197089 | -2.82 | 23,256.817767 | 11.280655 | 3.584707 | 1.414286 | 106.918296 | 15.319582 | 5.749512 | 23.065514 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 30.331835 | 16.690354 | 5.563451 | 24.908657 | 11.56649 | 0 | 0 | 0 | 0 | 0 | 52.585641 | 0 | 17.248535 | 0 | 0 | 17.248535 | 0 | 26.886072 | 0 | 0 | 31.84288 | 30.331835 | 0 | 0 | 0 | 94.83 | 23.065514 | 24.908657 | 0 | 28.003318 | 0 | 6.066367 | 24.265468 | 0 | 0 | 0 | 0 | 0 | 0 | 24.446094 | 28.548613 | -0.013537 | -2.27302 | 6.29185 | 0 | 0 | 0 | 0 | 19 | 3 | 5 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 3 | 5 | 0 | 0 | 0 | 0 | 3 | 1.5788 | 64.7434 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O
|
1,319 | 11.837346 | 11.837346 | 0.060922 | -0.754585 | 0.209073 | 400.6 | 356.248 | 400.318875 | 166 | 0 | 0.305765 | -0.461629 | 0.461629 | 0.305765 | 0.678571 | 1.107143 | 1.571429 | 16.586908 | 10.086691 | 2.155046 | -2.154221 | 2.105307 | -2.28024 | 5.69931 | -0.161117 | 2.692626 | 3.666109 | 370.004184 | 20.874186 | 18.385479 | 18.385479 | 13.633759 | 11.594919 | 11.594919 | 7.720096 | 7.720096 | 4.90087 | 4.90087 | 3.079761 | 3.079761 | -1.1 | 1,030,621.623112 | 26.9 | 20.629564 | 18.272028 | 172.112346 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 90.897334 | 12.841643 | 12.841643 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 122.684587 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 116.58062 | 0 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 25.152375 | 12.841643 | 38.52493 | 51.366573 | 0 | 0 | 13.847474 | 9.473726 | 10.355014 | 0 | 23.596351 | 9.328226 | 0 | -0.605673 | 0 | 15.987731 | 4.005019 | 0 | 0.913043 | 28 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 20 | 0 | 0 | 0 | 0 | 5.7151 | 113.1448 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 |
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
|
1,320 | 2.680556 | 2.680556 | 1.819444 | 1.819444 | 0.392481 | 60.1 | 52.036 | 60.068748 | 26 | 0 | -0.001497 | -0.26121 | 0.26121 | 0.001497 | 1 | 1.25 | 1.25 | 15.310752 | 11.392031 | 1.436216 | -1.81257 | 1.074842 | -2.207783 | 3.986188 | 0.689193 | 1.370951 | 1.974745 | 6 | 3.414214 | 3 | 3 | 1.914214 | 1.25 | 1.25 | 0.5 | 0.5 | 0.25 | 0.25 | 0 | 0 | -0.08 | 6.854753 | 3.92 | 2.92 | 1.92 | 26.174054 | 0 | 0 | 0 | 0 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 0 | 14.095344 | 0 | 0 | 0 | 0 | 0 | 10.851583 | 0 | 0 | 14.095344 | 0 | 0 | 0 | 10.851583 | 0 | 0 | 0 | 14.095344 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.06 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.095344 | 10.851583 | 0 | 0 | 0 | 0 | 0 | 5.361111 | 0 | 0 | 0 | 0 | 3.638889 | 1 | 4 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | -0.6598 | 18.1194 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNNC
|
1,321 | 11.688324 | 11.688324 | 0.063623 | -0.752608 | 0.336171 | 344.492 | 308.204 | 344.256274 | 142 | 0 | 0.305765 | -0.461629 | 0.461629 | 0.305765 | 0.791667 | 1.291667 | 1.791667 | 16.586896 | 10.121042 | 2.154323 | -2.153905 | 2.081257 | -2.280234 | 5.699283 | -0.161117 | 2.577426 | 3.728883 | 316.879008 | 18.045759 | 15.557052 | 15.557052 | 11.633759 | 9.594919 | 9.594919 | 6.305882 | 6.305882 | 3.90087 | 3.90087 | 2.372654 | 2.372654 | -1.1 | 143,897.702728 | 22.9 | 16.747149 | 14.489608 | 146.652577 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 65.214047 | 12.841643 | 12.841643 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 97.0013 | 13.213764 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 90.897334 | 0 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 25.152375 | 12.841643 | 38.52493 | 25.683286 | 0 | 0 | 13.847474 | 9.473726 | 10.231956 | 0 | 23.298307 | 9.234022 | 0 | -0.623402 | 0 | 10.62338 | 3.902403 | 0 | 0.894737 | 24 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 16 | 0 | 0 | 0 | 0 | 4.1547 | 94.6768 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 |
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
|
1,322 | 12.132615 | 12.132615 | 0.07091 | -0.774361 | 0.043997 | 621 | 548.424 | 620.537975 | 258 | 0 | 0.305765 | -0.461629 | 0.461629 | 0.305765 | 0.5 | 0.840909 | 1.227273 | 16.586952 | 10.077299 | 2.156031 | -2.154172 | 2.123897 | -2.280239 | 5.699434 | -0.161117 | 3.024891 | 3.57748 | 671.424126 | 32.187895 | 29.180162 | 29.180162 | 21.633759 | 18.894578 | 18.894578 | 12.646032 | 12.646032 | 8.217366 | 8.217366 | 5.307027 | 5.307027 | -1.62 | 2,555,365,886.088755 | 42.38 | 35.854529 | 33.276577 | 272.572214 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 140.884701 | 64.208216 | 12.841643 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 199.734446 | 13.213764 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 193.63048 | 24.30408 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 25.152375 | 12.841643 | 51.366573 | 115.574789 | 0 | 0 | 38.151555 | 9.473726 | 10.574789 | 0 | 24.186887 | 9.529754 | 0 | -0.607074 | 0 | 40.871417 | 4.110892 | 0 | 0.846154 | 44 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 34 | 0 | 0 | 0 | 0 | 11.5087 | 186.8288 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 0 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC
|
1,323 | 13.452345 | 13.452345 | 0.512316 | -1.925329 | 0.069523 | 770.605 | 740.365 | 770.133043 | 290 | 0 | 0.338454 | -0.504144 | 0.504144 | 0.338454 | 0.436364 | 0.672727 | 0.945455 | 16.623436 | 9.7969 | 2.518587 | -2.442106 | 2.426478 | -2.566378 | 5.936055 | -0.156756 | 3.104123 | 1.591631 | 2,054.037996 | 40.678551 | 27.897616 | 27.897616 | 25.671138 | 15.536578 | 15.536578 | 12.457537 | 12.457537 | 8.3194 | 8.3194 | 5.632347 | 5.632347 | -7.64 | 403,266,777,102.8379 | 38.587667 | 14.410121 | 7.914828 | 306.242292 | 80.225781 | 17.808984 | 75.098108 | 0 | 0 | 23.877221 | 0 | 19.178149 | 0 | 0 | 0 | 55.454674 | 12.841643 | 22.253806 | 99.403929 | 23.877221 | 0 | 0 | 0 | 43.67833 | 0 | 70.784743 | 0 | 68.994142 | 0 | 0 | 68.994142 | 0 | 109.0685 | 18.947452 | 0 | 61.197335 | 48.530937 | 0 | 0 | 0 | 347.96 | 151.879762 | 80.456477 | 0 | 0 | 36.398202 | 12.132734 | 6.923737 | 0 | 0 | 0 | 18.947452 | 22.399881 | 0 | 53.665299 | 118.76909 | -4.214395 | -16.978706 | 5.584973 | -6.876153 | 1.233344 | 0 | 0.2 | 55 | 12 | 20 | 1 | 0 | 1 | 4 | 0 | 4 | 20 | 12 | 20 | 8 | 1 | 0 | 1 | 5 | 2.5399 | 176.4106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(CC(C(C(C1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
|
1,324 | 11.588426 | 11.588426 | 0.316759 | -0.357685 | 0.538463 | 194.194 | 184.114 | 194.080376 | 74 | 0 | 0.331658 | -0.319561 | 0.331658 | 0.319561 | 1.142857 | 1.785714 | 2.428571 | 16.161252 | 10.494521 | 2.109662 | -2.035251 | 2.015228 | -2.368792 | 5.690764 | 0.697705 | 2.538688 | 3.221146 | 616.528592 | 10.455665 | 8.182701 | 8.182701 | 6.536581 | 4.107928 | 4.107928 | 3.233449 | 3.233449 | 2.304709 | 2.304709 | 1.531438 | 1.531438 | -1.85 | 1,876.090171 | 8.735233 | 2.567948 | 0.875774 | 79.028957 | 4.5671 | 5.647177 | 5.516701 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 0 | 0 | 21.143016 | 6.32732 | 0 | 11.163878 | 0 | 18.685277 | 21.143016 | 0 | 0 | 27.165405 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 18.685277 | 21.143016 | 0 | 0 | 15.916394 | 0 | 11.163878 | 0 | 61.82 | 0 | 9.589074 | 0 | 11.24901 | 11.163878 | 4.5671 | 17.942092 | 18.662444 | 0 | 4.983979 | 0 | 4.108333 | 0 | 27.077222 | 0 | 0.157407 | 0 | 0 | 1.519352 | 0 | 4.804352 | 0.375 | 14 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | -1.0293 | 51.196 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C=NC2=C1N(C(=O)N(C2=O)C)C
|
1,325 | 12.763533 | 12.763533 | 0.053853 | -0.905384 | 0.236527 | 582.698 | 540.362 | 582.30535 | 228 | 0 | 0.407621 | -0.444676 | 0.444676 | 0.407621 | 0.595238 | 0.952381 | 1.285714 | 16.55142 | 10.029205 | 2.248929 | -2.205525 | 2.079848 | -2.50594 | 5.932172 | -0.127706 | 2.960552 | 1.806804 | 1,066.888751 | 30.907202 | 24.683282 | 24.683282 | 20.027785 | 14.046002 | 14.046002 | 10.750691 | 10.750691 | 5.976442 | 5.976442 | 3.900213 | 3.900213 | -4.41 | 915,980,937.263825 | 33.794622 | 18.108773 | 13.779573 | 246.656547 | 30.74088 | 25.297446 | 5.783245 | 11.814359 | 0 | 12.18648 | 14.383612 | 9.589074 | 0 | 0 | 88.358619 | 35.804358 | 0 | 13.089513 | 33.446412 | 29.784085 | 0 | 21.267154 | 11.835812 | 65.834038 | 13.089513 | 71.790574 | 0 | 0 | 21.267154 | 9.589074 | 0 | 0 | 54.957279 | 37.071101 | 11.835812 | 51.663495 | 60.663671 | 0 | 0 | 0 | 151.93 | 41.867766 | 23.972686 | 0 | 38.139089 | 12.841643 | 11.126903 | 0 | 0 | 88.358619 | 21.267154 | 9.473726 | 10.42478 | 0 | 62.561226 | 10.149899 | 1.611231 | -1.381874 | 16.455709 | -0.825257 | 7.004285 | 0 | 0.451613 | 42 | 4 | 11 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 4 | 11 | 16 | 0 | 0 | 0 | 2 | 3.4701 | 157.0378 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
|
1,326 | 12.371508 | 12.371508 | 0.3161 | -0.322332 | 0.79354 | 284.319 | 268.191 | 284.127326 | 108 | 0 | 0.332214 | -0.332075 | 0.332214 | 0.332075 | 1.047619 | 1.714286 | 2.333333 | 16.161658 | 10.198915 | 2.156063 | -2.062821 | 2.170746 | -2.389826 | 5.749596 | 0.605514 | 2.943367 | 2.38639 | 903.053697 | 14.982763 | 11.959102 | 11.959102 | 10.168234 | 6.957242 | 6.957242 | 4.726287 | 4.726287 | 3.54089 | 3.54089 | 2.463249 | 2.463249 | -2.63 | 96,283.430064 | 13.357548 | 5.046701 | 1.993471 | 120.241022 | 4.983979 | 11.341105 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 30.331835 | 13.847474 | 18.652964 | 0 | 0 | 11.163878 | 0 | 19.102156 | 0 | 26.936987 | 0 | 51.16992 | 0 | 11.387856 | 11.24901 | 0 | 0 | 0 | 19.102156 | 13.089513 | 0 | 13.847474 | 39.92091 | 0 | 22.551734 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 30.077795 | 5.563451 | 9.134199 | 6.923737 | 37.255573 | 9.967957 | 0 | 2.738056 | 0 | 32.152689 | 0 | 1.027731 | 0.595512 | 9.534337 | 0 | 4.451676 | 0 | 0.266667 | 21 | 1 | 6 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 1 | 6 | 3 | 0 | 0 | 0 | 3 | 1.5931 | 81.3977 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3
|
1,327 | 12.60229 | 12.60229 | 0.230602 | -0.230859 | 0.921332 | 304.394 | 280.202 | 304.189926 | 120 | 0 | 0.332233 | -0.335868 | 0.335868 | 0.332233 | 1.090909 | 1.727273 | 2.363636 | 16.161708 | 10.09562 | 2.230319 | -2.088059 | 2.323262 | -2.396825 | 5.695913 | 0.555017 | 3.161096 | 2.232208 | 777.765319 | 15.68987 | 13.392342 | 13.392342 | 10.668234 | 8.40173 | 8.40173 | 6.193034 | 6.193034 | 4.515822 | 4.515822 | 3.42302 | 3.42302 | -1.85 | 167,190.384863 | 15.061393 | 6.103235 | 2.401273 | 128.732691 | 4.983979 | 11.341105 | 5.647177 | 0 | 5.559267 | 5.689743 | 13.928736 | 9.778516 | 0 | 0 | 26.689118 | 25.683286 | 19.007419 | 0 | 0 | 11.163878 | 0 | 19.102156 | 0 | 71.379823 | 0 | 26.662489 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 19.102156 | 13.089513 | 0 | 64.114715 | 9.589074 | 0 | 11.163878 | 0 | 72.68 | 0 | 9.589074 | 0 | 11.24901 | 30.171297 | 31.507691 | 17.408743 | 4.5671 | 13.847474 | 9.967957 | 0 | 2.995978 | 0 | 33.045222 | 0 | 0.561227 | 1.277505 | 0 | 6.246437 | 5.040298 | 0 | 0.6875 | 22 | 1 | 6 | 1 | 0 | 1 | 0 | 2 | 2 | 5 | 1 | 6 | 5 | 1 | 0 | 1 | 3 | 2.3639 | 86.4047 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3
|
1,328 | 12.691939 | 12.691939 | 0.227182 | -4.294127 | 0.613812 | 392.437 | 372.277 | 392.115441 | 144 | 0 | 0.332234 | -0.332075 | 0.332234 | 0.332075 | 1.037037 | 1.62963 | 2.185185 | 32.239784 | 10.195672 | 2.1755 | -2.087579 | 2.203036 | -2.396824 | 7.854218 | 0.482951 | 3.069462 | 2.223599 | 1,203.080115 | 19.76722 | 14.967924 | 15.784421 | 12.773405 | 8.587957 | 10.02802 | 6.174463 | 7.596001 | 4.181248 | 5.049132 | 2.934054 | 3.414075 | -2.72 | 1,142,674.940739 | 19.053024 | 7.122532 | 3.44977 | 154.599542 | 4.983979 | 11.341105 | 5.647177 | 0 | 15.677394 | 5.689743 | 18.481486 | 9.778516 | 8.417797 | 0 | 13.847474 | 37.107112 | 18.652964 | 4.895483 | 12.970547 | 21.282005 | 0 | 19.102156 | 0 | 44.674114 | 0 | 45.103553 | 0 | 11.387856 | 11.24901 | 0 | 0 | 0 | 32.072703 | 23.20764 | 0 | 26.689118 | 38.750026 | 0 | 22.551734 | 0 | 127.05 | 21.367137 | 18.006871 | 0 | 16.059361 | 37.319012 | 0 | 33.399668 | 0 | 13.847474 | 9.967957 | 4.55275 | 34.080331 | 0 | 32.459177 | 0 | 0.1967 | 0.335638 | 5.416678 | 1.342712 | 4.546224 | -4.294127 | 0.352941 | 27 | 2 | 9 | 0 | 0 | 0 | 1 | 2 | 3 | 7 | 2 | 10 | 6 | 0 | 0 | 0 | 3 | 1.62 | 100.4463 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
1,329 | 7.139529 | 7.139529 | 0.170382 | 0.170382 | 0.473564 | 282.438 | 264.294 | 282.097289 | 98 | 0 | 0.15056 | -0.378716 | 0.378716 | 0.15056 | 0.944444 | 1.388889 | 1.777778 | 32.167796 | 10.076954 | 1.989443 | -2.046895 | 2.115695 | -2.058519 | 8.134218 | 1.104841 | 2.283181 | 2.407428 | 385.043367 | 13.380469 | 10.109025 | 11.742018 | 8.575387 | 5.591423 | 7.56262 | 3.745376 | 6.018876 | 2.287996 | 3.726501 | 1.498346 | 2.613701 | -1.14 | 8,673.804947 | 14.919312 | 8.048449 | 6.560194 | 115.917759 | 11.467335 | 0 | 10.335304 | 0 | 0 | 0 | 10.818567 | 0 | 0 | 0 | 47.789238 | 23.968546 | 11.505707 | 0 | 0 | 33.859073 | 10.818567 | 0 | 11.467335 | 12.841643 | 11.505707 | 35.392371 | 0 | 0 | 11.467335 | 0 | 0 | 23.52377 | 21.841011 | 12.841643 | 10.818567 | 11.126903 | 24.265468 | 0 | 0 | 0 | 99.74 | 0 | 0 | 0 | 10.335304 | 0 | 24.34735 | 34.650673 | 0 | 6.066367 | 18.199101 | 22.285902 | 0 | 2.732121 | 0 | 14.619823 | 13.10104 | 1.668616 | 8.382492 | 1.829242 | 0 | 0 | 0.333333 | 18 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 6 | 6 | 0 | 0 | 0 | 1 | 2.02494 | 82.5942 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N
|
1,330 | 10.520648 | 10.520648 | 0.09287 | -0.09287 | 0.497428 | 224.344 | 200.152 | 224.176533 | 90 | 0 | 0.361938 | -0.392169 | 0.392169 | 0.361938 | 0.8125 | 1.25 | 1.75 | 16.279264 | 9.567999 | 2.610107 | -2.424539 | 2.525689 | -2.501687 | 5.077278 | -0.096631 | 2.359929 | 1.830771 | 203.119896 | 11.120956 | 9.990819 | 9.990819 | 7.787694 | 7.051876 | 7.051876 | 6.055544 | 6.055544 | 5.315105 | 5.315105 | 4.501408 | 4.501408 | -0.21 | 7,740.566269 | 10.913564 | 4.228575 | 1.579616 | 98.054473 | 5.106527 | 0 | 11.835812 | 0 | 0 | 6.103966 | 5.106527 | 0 | 0 | 0 | 12.841643 | 38.52493 | 11.835812 | 6.103966 | 10.213055 | 0 | 0 | 0 | 23.671624 | 57.470539 | 0 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 16.317021 | 0 | 29.775591 | 51.366573 | 0 | 0 | 0 | 0 | 43.13 | 0 | 5.106527 | 0 | 6.103966 | 23.671624 | 18.94561 | 38.52493 | 0 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 18.937963 | 0 | 1.729074 | 0 | 10.666296 | 0 | 0 | 0.928571 | 16 | 3 | 2 | 3 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 3 | 0 | 3 | 3 | 2.23029 | 63.7596 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC2C(C1)C(C3CCCCC3[C+]2[OH2+])O
|
1,331 | 10.49287 | 10.49287 | 0.13287 | -0.13287 | 0.629878 | 223.336 | 200.152 | 223.169256 | 90 | 0 | 0.299357 | -0.392494 | 0.392494 | 0.299357 | 0.8125 | 1.25 | 1.75 | 16.268959 | 9.57564 | 2.529822 | -2.449914 | 2.475174 | -2.516885 | 5.859121 | -0.028089 | 2.359929 | 1.859992 | 260.459929 | 11.120956 | 9.938033 | 9.938033 | 7.787694 | 7.025482 | 7.025482 | 6.025068 | 6.025068 | 5.27596 | 5.27596 | 4.463569 | 4.463569 | -0.37 | 7,740.566269 | 10.76324 | 4.137508 | 1.535444 | 97.421761 | 5.106527 | 0 | 0 | 0 | 5.783245 | 0 | 4.794537 | 0 | 0 | 0 | 25.683286 | 25.683286 | 11.835812 | 17.939778 | 9.901065 | 5.783245 | 0 | 0 | 23.671624 | 57.470539 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21.788276 | 0 | 23.671624 | 51.366573 | 0 | 0 | 0 | 0 | 41.63 | 0 | 9.901065 | 0 | 6.103966 | 23.671624 | 31.466531 | 25.683286 | 0 | 0 | 0 | 0 | 0 | 0 | 10.42287 | 10.49287 | 0 | 2.145463 | 0 | 9.27213 | 0 | 0 | 0.928571 | 16 | 2 | 2 | 3 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 3 | 0 | 3 | 3 | 2.5186 | 63.8456 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC2C(C1)C(C3CCCCC3C2=[OH+])O
|
1,332 | 11.679466 | 11.679466 | 0.032321 | -1.107369 | 0.321612 | 281.272 | 266.152 | 281.112404 | 108 | 0 | 0.298263 | -0.394649 | 0.394649 | 0.298263 | 1.3 | 2.05 | 2.7 | 16.337443 | 10.026678 | 2.419217 | -2.145211 | 2.303777 | -2.354302 | 5.79167 | 0.019553 | 2.93086 | 2.094265 | 695.668579 | 14.438793 | 10.368311 | 10.368311 | 9.524076 | 6.124262 | 6.124262 | 4.835803 | 4.835803 | 3.628692 | 3.628692 | 2.605994 | 2.605994 | -1.94 | 48,948.289047 | 13.062128 | 4.561075 | 1.793961 | 112.01438 | 36.337995 | 11.620667 | 0 | 5.948339 | 5.559267 | 0 | 4.794537 | 0 | 4.983979 | 0 | 0 | 0 | 11.760295 | 30.311231 | 15.319582 | 16.981741 | 0 | 20.268724 | 0 | 24.291614 | 12.340549 | 22.114099 | 0 | 0 | 16.609723 | 5.948339 | 0 | 0 | 55.128173 | 0 | 0 | 11.605292 | 10.991381 | 0 | 11.033401 | 0 | 160.28 | 29.850881 | 15.007592 | 0 | 18.071922 | 11.080152 | 0 | 6.196844 | 0 | 0 | 20.268724 | 10.840195 | 0 | 0 | 20.785578 | 31.930892 | 6.22044 | -0.032321 | -1.264624 | -0.66506 | -0.308238 | 0 | 0.454545 | 20 | 8 | 9 | 0 | 1 | 1 | 0 | 2 | 2 | 7 | 7 | 9 | 2 | 0 | 1 | 1 | 3 | -2.4396 | 69.8909 | 0 | 3 | 3 | 1 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C2=C(N1)C(=O)N=C(N2)N)C3C(C(C(N3)CO)O)O
|
1,333 | 8.984954 | 8.984954 | 0.126759 | -0.810185 | 0.323638 | 133.147 | 122.059 | 133.073893 | 54 | 0 | 0.098606 | -0.394649 | 0.394649 | 0.098606 | 1.444444 | 2.111111 | 2.333333 | 16.336097 | 10.147312 | 2.313233 | -2.111235 | 2.053896 | -2.353726 | 4.88993 | 0.029528 | 2.149739 | 2.411603 | 98.203897 | 6.853371 | 4.987905 | 4.987905 | 4.253219 | 2.958017 | 2.958017 | 2.255256 | 2.255256 | 1.592352 | 1.592352 | 0.954319 | 0.954319 | -0.16 | 137.583269 | 6.953122 | 2.616525 | 1.214155 | 53.125752 | 20.636371 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 24.856656 | 15.319582 | 0 | 0 | 5.316789 | 0 | 18.249774 | 13.151638 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 46.720994 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 72.72 | 12.207933 | 0 | 0 | 12.648723 | 6.544756 | 0 | 0 | 0 | 0 | 5.316789 | 15.319582 | 0 | 0 | 0 | 29.136944 | 0 | 0 | -0.347222 | -1.530417 | 0.240694 | 0 | 1 | 9 | 4 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 4 | 4 | 1 | 0 | 1 | 1 | 1 | -2.3277 | 30.8901 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(N1)CO)O)O
|
1,334 | 11.538633 | 11.538633 | 0.282582 | -1.062206 | 0.371334 | 266.257 | 252.145 | 266.101505 | 102 | 0 | 0.296455 | -0.394649 | 0.394649 | 0.296455 | 1.210526 | 2 | 2.684211 | 16.337435 | 10.026966 | 2.418431 | -2.143117 | 2.30003 | -2.354295 | 5.77887 | 0.019552 | 2.943194 | 2.060049 | 651.427758 | 13.56855 | 9.868311 | 9.868311 | 9.130229 | 5.908854 | 5.908854 | 4.616296 | 4.616296 | 3.544316 | 3.544316 | 2.525506 | 2.525506 | -1.74 | 35,227.092268 | 12.301818 | 4.422634 | 1.766797 | 106.674489 | 30.604328 | 11.620667 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 4.983979 | 0 | 0 | 0 | 11.760295 | 36.638551 | 15.319582 | 11.033401 | 0 | 20.268724 | 0 | 24.291614 | 6.606882 | 28.441419 | 0 | 0 | 10.876055 | 0 | 0 | 0 | 55.128173 | 0 | 0 | 11.605292 | 17.318701 | 0 | 11.033401 | 0 | 134.26 | 29.850881 | 15.007592 | 0 | 6.606882 | 16.596853 | 0 | 6.32732 | 6.196844 | 0 | 20.268724 | 5.106527 | 0 | 0 | 20.784189 | 31.860177 | 1.069001 | 0 | -1.169019 | 0.738233 | -0.282582 | 0 | 0.454545 | 19 | 6 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 6 | 6 | 8 | 2 | 0 | 1 | 1 | 3 | -2.0218 | 65.4785 | 0 | 3 | 3 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)CO)O)O
|
1,335 | 7.115732 | 7.115732 | 0.173961 | 0.173961 | 0.473564 | 282.438 | 264.294 | 282.097289 | 98 | 0 | 0.15056 | -0.378716 | 0.378716 | 0.15056 | 0.833333 | 1.166667 | 1.444444 | 32.167796 | 10.088676 | 1.978951 | -2.037001 | 2.106992 | -2.055632 | 8.134212 | 1.118538 | 2.300681 | 2.326132 | 364.043367 | 13.380469 | 10.109025 | 11.742018 | 8.575387 | 5.591423 | 7.56262 | 3.741922 | 6.015421 | 2.319574 | 3.758079 | 1.430274 | 2.545629 | -1.14 | 8,853.020304 | 14.919312 | 8.048449 | 6.560194 | 115.917759 | 11.467335 | 0 | 10.335304 | 0 | 0 | 0 | 10.818567 | 0 | 0 | 0 | 47.789238 | 23.968546 | 11.505707 | 0 | 0 | 33.859073 | 10.818567 | 0 | 11.467335 | 12.841643 | 11.505707 | 35.392371 | 0 | 0 | 11.467335 | 0 | 0 | 23.52377 | 21.841011 | 12.841643 | 10.818567 | 11.126903 | 24.265468 | 0 | 0 | 0 | 99.74 | 0 | 0 | 0 | 10.335304 | 0 | 24.34735 | 34.650673 | 0 | 0 | 24.265468 | 22.285902 | 0 | 2.735334 | 0 | 14.579387 | 13.065205 | 1.684263 | 8.422474 | 1.846672 | 0 | 0 | 0.333333 | 18 | 6 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 4 | 6 | 6 | 0 | 0 | 0 | 1 | 2.02494 | 82.5942 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N
|
1,336 | 12.38411 | 12.38411 | 0.327491 | 0.327491 | 0.344014 | 406.614 | 368.31 | 406.297317 | 160 | 0 | 0.133073 | -0.299692 | 0.299692 | 0.133073 | 0.7 | 1.033333 | 1.333333 | 16.137847 | 10.014625 | 2.173036 | -2.275158 | 2.213692 | -2.397929 | 5.784852 | -0.11853 | 2.710617 | 1.824083 | 773.936734 | 22.20046 | 19.233032 | 19.233032 | 14.175 | 10.762589 | 10.762589 | 9.184061 | 9.184061 | 5.826722 | 5.826722 | 3.681162 | 3.681162 | -2.49 | 2,970,923.15993 | 23.785682 | 10.512504 | 6.789332 | 182.684555 | 0 | 30.24753 | 0 | 0 | 0 | 0 | 13.760599 | 0 | 0 | 0 | 37.42334 | 60.386055 | 12.841643 | 28.190688 | 4.794537 | 17.158017 | 0 | 8.966062 | 0 | 25.683286 | 41.280201 | 84.967751 | 0 | 0 | 8.966062 | 11.374773 | 0 | 0 | 47.063446 | 17.63618 | 0 | 23.968546 | 73.840848 | 0 | 0 | 0 | 17.07 | 0 | 4.794537 | 0 | 0 | 18.624888 | 34.897218 | 22.501676 | 0 | 12.15204 | 89.879496 | 0 | 1.565779 | 0 | 12.38411 | 0 | 4.945534 | 0.327491 | 17.241685 | 6.708652 | 9.468782 | 8.691301 | 0.37037 | 30 | 0 | 3 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 3 | 12 | 0 | 0 | 0 | 2 | 5.3269 | 131.945 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C
|
1,337 | 12.673255 | 12.673255 | 0.028228 | -0.995662 | 0.207801 | 584.674 | 544.354 | 584.295848 | 228 | 0 | 0.407622 | -0.444676 | 0.444676 | 0.407622 | 0.571429 | 0.928571 | 1.261905 | 16.551484 | 10.03536 | 2.24805 | -2.21189 | 2.07656 | -2.584907 | 5.891903 | -0.123897 | 2.960552 | 1.806804 | 1,072.077613 | 30.907202 | 24.269069 | 24.269069 | 20.027785 | 13.631788 | 13.631788 | 10.334033 | 10.334033 | 5.655328 | 5.655328 | 3.662126 | 3.662126 | -4.81 | 915,980,937.263825 | 33.396736 | 17.790687 | 13.505065 | 244.966659 | 20.107303 | 25.297446 | 0 | 0 | 11.814359 | 18.217595 | 20.440657 | 25.235194 | 0 | 0 | 88.358619 | 35.804358 | 0 | 0 | 33.446412 | 30.031954 | 0 | 32.336743 | 11.835812 | 65.834038 | 0 | 71.790574 | 0 | 0 | 32.336743 | 14.383612 | 0 | 0 | 42.115636 | 32.276564 | 11.835812 | 51.663495 | 60.663671 | 0 | 0 | 0 | 175.99 | 42.115636 | 23.972686 | 0 | 37.891219 | 0 | 11.126903 | 0 | 24.265468 | 64.093151 | 32.336743 | 9.473726 | 10.359273 | 0 | 62.092941 | 4.995197 | 10.205104 | -1.314052 | 15.169707 | -1.032879 | 7.524709 | 0 | 0.413793 | 42 | 6 | 13 | 0 | 0 | 0 | 2 | 0 | 2 | 7 | 6 | 13 | 12 | 0 | 0 | 0 | 2 | 3.0302 | 153.9642 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
|
1,338 | 11.164259 | 11.164259 | 0.137593 | -0.177407 | 0.610213 | 161.16 | 154.104 | 161.047678 | 60 | 0 | 0.255444 | -0.507307 | 0.507307 | 0.255444 | 1.166667 | 2 | 2.75 | 16.255222 | 10.147495 | 1.992592 | -1.967387 | 2.194991 | -2.031291 | 5.862884 | 0.481362 | 2.071169 | 3.045081 | 473.157384 | 8.552042 | 6.242213 | 6.242213 | 5.787694 | 3.582431 | 3.582431 | 2.545169 | 2.545169 | 1.792163 | 1.792163 | 1.204616 | 1.204616 | -1.77 | 737.336179 | 6.91066 | 2.373364 | 0.870558 | 68.288471 | 10.090506 | 5.749512 | 0 | 0 | 5.559267 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 18.199101 | 11.583068 | 5.386224 | 5.106527 | 10.772448 | 0 | 4.983979 | 0 | 0 | 0 | 40.816116 | 0 | 5.749512 | 5.559267 | 0 | 5.749512 | 0 | 10.090506 | 0 | 0 | 0 | 35.256849 | 0 | 10.772448 | 0 | 53.09 | 0 | 9.901065 | 0 | 11.308779 | 10.772448 | 0 | 6.196844 | 24.265468 | 0 | 4.983979 | 0 | 0 | 0 | 13.699074 | 10.438935 | -0.177407 | 0.137593 | 6.550231 | 1.518241 | 0 | 0 | 0 | 12 | 2 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 0 | 2 | 1.2337 | 46.2335 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC2=C(C=CNC2=O)C(=C1)O
|
1,339 | 13.467476 | 13.467476 | 0.111483 | -1.095208 | 0.588601 | 378.509 | 344.237 | 378.240624 | 152 | 0 | 0.302603 | -0.45667 | 0.45667 | 0.302603 | 1.259259 | 1.888889 | 2.444444 | 16.594673 | 9.423656 | 2.712009 | -2.666241 | 2.648131 | -2.752373 | 5.855802 | -0.306818 | 2.485874 | 2.197032 | 669.614288 | 20.413849 | 17.502492 | 17.502492 | 12.305949 | 10.024376 | 10.024376 | 10.225047 | 10.225047 | 7.563277 | 7.563277 | 6.90789 | 6.90789 | -1.2 | 453,438.412017 | 20.532105 | 6.148226 | 2.889139 | 162.040307 | 14.580253 | 11.384296 | 6.103966 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 6.578936 | 33.268053 | 43.437005 | 13.344559 | 17.622923 | 24.169328 | 11.75255 | 0 | 0 | 22.665793 | 90.635744 | 0 | 12.654956 | 0 | 0 | 0 | 0 | 0 | 0 | 40.269112 | 19.0628 | 22.665793 | 67.22571 | 12.654956 | 0 | 0 | 0 | 72.83 | 40.712236 | 14.695602 | 0 | 23.536963 | 0 | 19.262465 | 6.923737 | 6.07602 | 13.847474 | 27.350147 | 9.473726 | 12.124103 | 0 | 25.361397 | 11.452796 | -2.506324 | -0.948392 | 0 | 2.939051 | 15.244036 | 0 | 0.818182 | 27 | 1 | 5 | 2 | 1 | 3 | 0 | 0 | 0 | 5 | 1 | 5 | 2 | 2 | 1 | 3 | 3 | 3.4342 | 101.9958 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1C(C2C(CCCC2(C3C1(OC(CC3=O)(C)C=C)C)C)(C)C)O
|
1,340 | 3.390868 | 3.390868 | 1.086529 | 1.086529 | 0.779645 | 212.296 | 196.168 | 212.131349 | 82 | 0 | 0.044629 | -0.368484 | 0.368484 | 0.044629 | 0.875 | 1.625 | 2.5 | 15.185555 | 10.079299 | 2.11627 | -2.299817 | 2.260766 | -2.431067 | 5.938172 | 0.59016 | 2.390503 | 2.077554 | 481.564253 | 10.794682 | 9.317093 | 9.317093 | 7.94949 | 5.884536 | 5.884536 | 4.235322 | 4.235322 | 3.224304 | 3.224304 | 2.389803 | 2.389803 | -1.54 | 9,581.134933 | 9.669383 | 4.142492 | 1.653369 | 95.876701 | 10.216698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.398202 | 11.452591 | 37.252636 | 0 | 0 | 16.459835 | 0 | 5.316789 | 0 | 0 | 31.078935 | 42.464569 | 0 | 0 | 10.216698 | 5.687386 | 0 | 0 | 26.179026 | 0 | 0 | 0 | 42.464569 | 0 | 10.772448 | 0 | 15.27 | 0 | 0 | 0 | 0 | 0 | 26.179026 | 16.459835 | 0 | 0 | 52.681268 | 0 | 0 | 0 | 2.471065 | 6.090343 | 1.37463 | 0 | 15.180572 | 0 | 4.38339 | 0 | 0.285714 | 16 | 1 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 1 | 2 | 1 | 0 | 1 | 1 | 3 | 2.2494 | 69.0307 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
|
1,341 | 11.495462 | 11.495462 | 0.143085 | -0.563426 | 0.579425 | 226.188 | 216.108 | 226.058971 | 86 | 0 | 0.330036 | -0.393567 | 0.393567 | 0.330036 | 1.375 | 2.1875 | 2.8125 | 16.683532 | 10.223394 | 2.583354 | -2.168458 | 2.433788 | -2.33757 | 5.022539 | -0.085602 | 2.955078 | 1.941277 | 521.120897 | 11.284093 | 8.198629 | 8.198629 | 7.702709 | 4.937546 | 4.937546 | 3.830397 | 3.830397 | 2.828423 | 2.828423 | 1.997179 | 1.997179 | -1.44 | 9,745.84596 | 9.762478 | 3.274291 | 1.327339 | 89.238087 | 14.580253 | 18.311899 | 6.227901 | 0 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 0 | 0 | 0 | 0 | 12.263211 | 6.606882 | 14.580253 | 0 | 0 | 9.551078 | 0 | 24.5398 | 6.606882 | 33.101295 | 0 | 0 | 11.24901 | 0 | 0 | 0 | 39.576387 | 9.473726 | 0 | 6.227901 | 21.852285 | 0 | 0 | 0 | 96.85 | 23.580878 | 9.589074 | 0 | 18.814815 | 0 | 0 | 16.83031 | 0 | 0 | 4.983979 | 14.580253 | 11.982734 | 0 | 24.525708 | 8.991008 | -0.989296 | 0 | 1.244463 | 0.055134 | -0.143085 | 0 | 0.555556 | 16 | 2 | 7 | 0 | 2 | 2 | 0 | 1 | 1 | 6 | 2 | 7 | 2 | 0 | 2 | 2 | 3 | -1.8063 | 50.9795 | 0 | 1 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN(C(=O)NC1=O)C2C3C(O3)C(O2)CO
|
1,342 | 5.366667 | 5.366667 | 0.819444 | 0.819444 | 0.548972 | 114.192 | 100.08 | 114.115698 | 48 | 0 | 0.010459 | -0.329199 | 0.329199 | 0.010459 | 1.25 | 1.875 | 2.375 | 15.136886 | 10.393584 | 2.079811 | -2.105352 | 2.042742 | -2.255285 | 4.646678 | 0.348642 | 2.185861 | 2.058405 | 57.548875 | 5.819991 | 5.267205 | 5.267205 | 3.931852 | 3.356932 | 3.356932 | 2.337423 | 2.337423 | 1.644011 | 1.644011 | 1.188805 | 1.188805 | -0.08 | 107.107191 | 6.046263 | 3.048034 | 1.456225 | 50.657855 | 10.633577 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.931156 | 13.089513 | 0 | 0 | 0 | 0 | 4.89991 | 5.733667 | 12.841643 | 26.179026 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 31.078935 | 0 | 0 | 12.841643 | 0 | 0 | 0 | 0 | 29.26 | 0 | 0 | 0 | 0 | 0 | 13.089513 | 25.931156 | 0 | 0 | 4.89991 | 5.733667 | 0 | 0 | 2.416667 | 0 | 5.366667 | 0 | 0 | 2.75 | 4.466667 | 0 | 1 | 8 | 2 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 2 | 0 | 1 | 1 | 1 | 0.0409 | 34.7284 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCN(C1)CCN
|
1,343 | 12.887597 | 12.887597 | 0.075549 | -0.075549 | 0.62721 | 352.865 | 331.697 | 352.134241 | 128 | 0 | 0.271974 | -0.33768 | 0.33768 | 0.271974 | 1.16 | 1.84 | 2.56 | 35.495692 | 10.022487 | 2.198757 | -2.235454 | 2.321791 | -2.34681 | 6.332225 | 0.073473 | 2.653749 | 2.199745 | 922.668042 | 17.974327 | 14.661249 | 15.417178 | 12.024076 | 8.444095 | 8.82206 | 6.230412 | 6.637612 | 4.66081 | 4.990398 | 2.821606 | 3.046842 | -2.39 | 515,474.812954 | 17.433592 | 7.238804 | 3.376537 | 152.804085 | 4.89991 | 5.693928 | 0 | 0 | 5.90718 | 0 | 4.794537 | 4.983979 | 0 | 0 | 60.989247 | 30.863517 | 29.061822 | 5.693928 | 4.794537 | 28.280568 | 0 | 9.883888 | 0 | 26.310137 | 7.047672 | 65.313865 | 0 | 11.257379 | 0 | 0 | 0 | 11.60094 | 28.880581 | 0 | 0 | 30.756761 | 54.597304 | 5.022633 | 22.029828 | 0 | 33.2 | 0 | 4.794537 | 0 | 11.949021 | 10.716561 | 28.45065 | 0 | 4.89991 | 68.568713 | 6.923737 | 16.584918 | 0 | 6.391171 | 19.325155 | 2.589534 | 2.015955 | -0.075549 | 17.544318 | 0.896024 | 4.10254 | 1.821964 | 0.238095 | 25 | 0 | 3 | 0 | 0 | 0 | 2 | 1 | 3 | 2 | 0 | 4 | 4 | 0 | 0 | 0 | 3 | 5.4257 | 104.0355 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
|
1,344 | 5.336473 | 5.336473 | 0.967037 | 0.967037 | 0.759229 | 192.262 | 176.134 | 192.126263 | 76 | 0 | 0.141655 | -0.494586 | 0.494586 | 0.141655 | 1.214286 | 1.928571 | 2.642857 | 16.46648 | 10.21307 | 2.128734 | -2.299454 | 2.26856 | -2.431549 | 5.581416 | 0.412756 | 2.300563 | 2.201926 | 295.093935 | 9.803119 | 8.49329 | 8.49329 | 6.915015 | 5.002892 | 5.002892 | 3.408897 | 3.408897 | 2.542853 | 2.542853 | 1.796761 | 1.796761 | -1.22 | 2,595.035253 | 9.339487 | 4.330313 | 1.823361 | 84.673524 | 14.953561 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 12.132734 | 26.179026 | 12.797184 | 4.736863 | 5.687386 | 0 | 5.316789 | 0 | 0 | 38.188733 | 24.265468 | 0 | 5.749512 | 14.953561 | 5.687386 | 5.749512 | 0 | 33.288823 | 0 | 0 | 0 | 24.265468 | 0 | 0 | 0 | 24.5 | 0 | 0 | 0 | 0 | 0 | 31.928537 | 5.687386 | 7.109798 | 12.132734 | 22.349432 | 4.736863 | 5.336473 | 0 | 2.356481 | 3.339468 | 1.205093 | 0.967037 | 8.186447 | 0 | 4.219091 | 1.723244 | 0.454545 | 14 | 1 | 3 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 1 | 3 | 2 | 0 | 1 | 1 | 2 | 1.1048 | 58.0767 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=CC=C1N2CCNCC2
|
1,345 | 10.889848 | 10.889848 | 0.003439 | -1.224118 | 0.508396 | 272.256 | 260.16 | 272.068473 | 102 | 0 | 0.338991 | -0.507939 | 0.507939 | 0.338991 | 0.9 | 1.6 | 2.3 | 16.367809 | 10.07423 | 2.086162 | -2.019135 | 2.248497 | -1.962809 | 5.915228 | 0.069343 | 2.406884 | 2.340972 | 688.658383 | 14.698306 | 10.315905 | 10.315905 | 9.469234 | 5.735303 | 5.735303 | 4.158191 | 4.158191 | 2.717474 | 2.717474 | 1.690037 | 1.690037 | -2.95 | 28,603.407631 | 13.480936 | 5.357135 | 2.892232 | 114.232178 | 20.42611 | 22.811987 | 0 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 18.218407 | 35.895287 | 5.563451 | 0 | 25.220647 | 18.121346 | 0 | 0 | 0 | 0 | 0 | 53.088557 | 0 | 17.248535 | 0 | 0 | 17.248535 | 0 | 26.395415 | 0 | 0 | 21.484892 | 36.398202 | 0 | 12.15204 | 0 | 97.99 | 5.969305 | 20.114119 | 0 | 22.811987 | 11.126903 | 0 | 42.474223 | 6.07602 | 0 | 0 | 5.106527 | 0 | 0 | 10.889848 | 37.227506 | 0.740902 | -1.524562 | 8.228372 | 3.104601 | 0 | 0 | 0 | 20 | 4 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 4 | 4 | 5 | 3 | 0 | 0 | 0 | 2 | 2.672 | 73.7657 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=CC2=C(C=CC(=C2)O)O)C(=O)O)O
|
1,346 | 6.058542 | 6.058542 | 0.678862 | 0.678862 | 0.523423 | 331.806 | 317.694 | 331.087625 | 116 | 0 | 0.160512 | -0.338169 | 0.338169 | 0.160512 | 0.708333 | 1.458333 | 2.25 | 35.495692 | 10.047216 | 2.103574 | -2.110101 | 2.306968 | -1.986944 | 6.30416 | 1.060204 | 2.627586 | 1.84196 | 999.79655 | 16.35516 | 12.777945 | 13.533874 | 11.809663 | 7.645597 | 8.023561 | 5.44417 | 5.880606 | 3.821889 | 4.056986 | 2.708391 | 2.898679 | -2.91 | 546,096.526797 | 14.667728 | 6.29996 | 2.817252 | 144.488134 | 5.316789 | 5.693928 | 5.817863 | 0 | 0 | 0 | 0 | 0 | 0 | 10.197364 | 72.264611 | 18.199101 | 27.04592 | 0 | 0 | 33.878637 | 0 | 10.197364 | 0 | 0 | 5.316789 | 83.885405 | 0 | 11.257379 | 5.316789 | 11.505249 | 0 | 11.60094 | 10.197364 | 0 | 0 | 0 | 78.862772 | 5.022633 | 22.029828 | 0 | 37.81 | 0 | 0 | 0 | 0 | 10.840496 | 27.717214 | 0 | 0 | 72.796405 | 21.580519 | 11.60094 | 0 | 6.058542 | 0 | 14.919681 | 2.812744 | 0.715322 | 25.771489 | 0 | 0 | 0 | 0 | 24 | 1 | 3 | 0 | 0 | 0 | 3 | 1 | 4 | 3 | 1 | 4 | 3 | 0 | 0 | 0 | 4 | 5.6938 | 99.7087 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl
|
1,347 | 9.10311 | 9.10311 | 0.28285 | 0.28285 | 0.736705 | 206.27 | 196.19 | 206.051384 | 72 | 0 | 0.164602 | -0.507967 | 0.507967 | 0.164602 | 1.285714 | 2 | 2.571429 | 32.11693 | 10.191339 | 1.983302 | -2.036529 | 2.120282 | -1.977049 | 7.796432 | 0.474684 | 2.561957 | 2.190768 | 421.941971 | 9.966255 | 7.460063 | 8.35449 | 6.75402 | 4.235307 | 4.68252 | 3.02159 | 3.42159 | 1.982767 | 2.355129 | 1.242767 | 1.446811 | -1.42 | 2,418.487529 | 9.147412 | 3.754814 | 1.904447 | 87.44152 | 9.673627 | 5.749512 | 5.156436 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 12.628789 | 12.132734 | 17.696186 | 18.938444 | 0 | 5.106527 | 12.628789 | 0 | 9.551078 | 0 | 11.701193 | 0 | 42.222607 | 0 | 5.749512 | 0 | 0 | 5.749512 | 12.628789 | 14.657606 | 6.544756 | 0 | 5.563451 | 41.815592 | 0 | 0 | 0 | 38.05 | 0 | 0 | 0 | 5.749512 | 5.156436 | 12.108208 | 0 | 18.329578 | 22.896677 | 17.612768 | 5.106527 | 1.926083 | 4.202044 | 4.008116 | 9.795772 | 1.1075 | 0.28285 | 7.097229 | 3.581286 | 0.721343 | 0 | 0.1 | 14 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 1.9257 | 56.6878 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1CN2C=CN=C2S)O
|
1,348 | 11.693908 | 11.693908 | 0.423381 | -4.826077 | 0.261138 | 340.181 | 327.077 | 340.030781 | 124 | 0 | 0.469171 | -0.387419 | 0.469171 | 0.387419 | 1.272727 | 1.909091 | 2.454545 | 31.204462 | 10.110575 | 2.503349 | -2.304968 | 2.371001 | -2.588564 | 7.458303 | -0.14993 | 2.627152 | 2.090419 | 526.51529 | 16.654336 | 10.856386 | 11.750813 | 10.098043 | 5.974766 | 7.505063 | 4.626472 | 5.865825 | 3.044288 | 3.529709 | 2.067656 | 2.408772 | -1.4 | 52,191.008036 | 16.961797 | 6.00625 | 3.495314 | 122.395024 | 24.736741 | 24.732721 | 6.227901 | 11.814359 | 0 | 13.853812 | 19.42961 | 14.259495 | 0 | 0 | 0 | 0 | 0 | 6.606882 | 48.209148 | 25.668171 | 0 | 10.216698 | 0 | 30.960622 | 6.606882 | 0 | 0 | 0 | 5.316789 | 4.794537 | 0 | 7.822697 | 73.891944 | 23.414733 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 182.93 | 63.235675 | 29.161715 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 5.316789 | 4.523747 | 14.523686 | 19.818361 | 0 | 51.930934 | 21.404764 | 0 | -1.761829 | -1.130503 | -7.020555 | -0.776206 | -4.826077 | 0.666667 | 22 | 5 | 12 | 0 | 2 | 2 | 0 | 0 | 0 | 8 | 5 | 13 | 4 | 0 | 2 | 2 | 2 | -2.9891 | 63.6724 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
|
1,349 | 14.169942 | 14.169942 | 0.079969 | -0.583854 | 0.636634 | 422.254 | 405.118 | 421.043732 | 136 | 0 | 0.320141 | -0.506783 | 0.506783 | 0.320141 | 1.346154 | 2.115385 | 2.769231 | 79.918731 | 9.999228 | 2.431479 | -2.106979 | 2.464682 | -2.312331 | 9.102983 | 0.098499 | 3.34532 | 1.674369 | 857.504977 | 18.844571 | 13.922518 | 15.508515 | 12.401086 | 8.139508 | 8.932506 | 6.042765 | 6.958441 | 4.2321 | 4.701185 | 2.795694 | 3.030236 | -2.48 | 1,029,462.035866 | 18.315246 | 7.408448 | 3.849066 | 157.506994 | 10.423316 | 17.384595 | 5.783245 | 0 | 0 | 6.031115 | 10.111326 | 14.168931 | 0 | 0 | 6.923737 | 46.616234 | 34.613583 | 5.563451 | 19.086017 | 33.562166 | 0 | 10.300767 | 0 | 31.725127 | 5.316789 | 51.879155 | 0 | 5.749512 | 10.633577 | 15.002815 | 5.749512 | 15.929944 | 27.946706 | 0 | 5.817221 | 41.604727 | 34.935031 | 0 | 0 | 0 | 91.32 | 11.848335 | 19.086017 | 0 | 41.040228 | 12.238684 | 4.47272 | 12.132734 | 25.253315 | 0 | 31.5475 | 0 | 14.959918 | 3.256295 | 27.921919 | 15.597352 | 0.189288 | -1.162743 | 5.06239 | 2.252186 | 1.673395 | 0 | 0.277778 | 26 | 3 | 6 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 3 | 8 | 5 | 1 | 0 | 1 | 3 | 3.9591 | 97.9237 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)Br)O
|
1,350 | 12.824503 | 12.824503 | 0.176082 | -3.455995 | 0.90341 | 291.376 | 274.24 | 291.104148 | 106 | 0 | 0.243286 | -0.31163 | 0.31163 | 0.243286 | 1.35 | 2.2 | 3 | 32.233427 | 10.168248 | 2.289963 | -2.308074 | 2.25144 | -2.507187 | 7.889686 | 0.310196 | 2.463893 | 2.093471 | 724.781365 | 14.164926 | 11.281944 | 12.098441 | 9.587354 | 6.651413 | 8.091476 | 5.071184 | 6.977541 | 3.59006 | 5.51335 | 2.572098 | 4.316109 | -1.5 | 45,035.041863 | 13.481559 | 5.121607 | 2.301713 | 118.222067 | 5.316789 | 0 | 0 | 10.023291 | 0 | 0 | 4.983979 | 8.417797 | 4.305216 | 0 | 12.132734 | 19.056471 | 48.842246 | 4.895483 | 8.417797 | 20.79574 | 0 | 14.605983 | 0 | 17.861062 | 19.634269 | 36.659155 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 43.383102 | 10.023291 | 0 | 6.923737 | 41.554639 | 0 | 10.772448 | 0 | 62.3 | 10.023291 | 8.417797 | 0 | 6.041841 | 24.529753 | 10.772448 | 0 | 34.898004 | 12.990104 | 10.300767 | 0 | 27.207903 | 0 | 4.409316 | 4.831036 | 0 | 0 | 7.247975 | 3.315947 | 3.693817 | -3.455995 | 0.357143 | 20 | 1 | 5 | 0 | 1 | 1 | 1 | 1 | 2 | 4 | 1 | 6 | 2 | 0 | 1 | 1 | 3 | 1.2172 | 77.9665 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
|
1,351 | 12.39482 | 12.39482 | 0.066004 | -0.360189 | 0.895262 | 308.341 | 292.213 | 308.127326 | 116 | 0 | 0.324359 | -0.331488 | 0.331488 | 0.324359 | 1.173913 | 2.086957 | 2.913043 | 16.162649 | 10.000318 | 2.40671 | -2.169709 | 2.438779 | -2.228006 | 6.045606 | 0.07762 | 3.123892 | 1.591103 | 775.417764 | 15.81119 | 12.451046 | 12.451046 | 11.237183 | 7.667703 | 7.667703 | 5.717484 | 5.717484 | 4.338113 | 4.338113 | 3.390908 | 3.390908 | -2.89 | 374,904.576472 | 13.750977 | 5.386841 | 2.319641 | 133.068738 | 10.216698 | 5.817863 | 0 | 0 | 5.90718 | 6.031115 | 10.111326 | 9.778516 | 0 | 0 | 12.132734 | 37.107112 | 29.555889 | 6.041841 | 9.589074 | 23.443543 | 0 | 9.883888 | 0 | 18.883484 | 17.178334 | 53.721949 | 0 | 0 | 10.633577 | 16.299786 | 0 | 0 | 28.366939 | 0 | 0 | 34.804924 | 42.595046 | 0 | 0 | 0 | 74.33 | 0 | 9.589074 | 0 | 17.980135 | 17.068701 | 24.949851 | 0 | 30.462312 | 17.032644 | 15.617556 | 0 | 0 | 0 | 30.548573 | 5.547807 | 2.328878 | 0.548546 | 10.506096 | 3.563997 | 0.789436 | 0 | 0.235294 | 23 | 2 | 6 | 0 | 2 | 2 | 1 | 1 | 2 | 3 | 2 | 6 | 2 | 0 | 1 | 1 | 4 | 3.0163 | 86.3319 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C1CC2C3=C(C=CC=C3NC(=O)NC4=CC=CC=N4)C(=O)N2C1
|
1,352 | 5.738752 | 5.738752 | 0.00716 | -0.131224 | 0.467139 | 211.656 | 201.576 | 211.062473 | 74 | 0 | 0.223276 | -0.369752 | 0.369752 | 0.223276 | 1.214286 | 1.928571 | 2.5 | 35.495691 | 10.311431 | 1.929293 | -1.956223 | 2.169256 | -2.258193 | 6.303647 | 1.380988 | 2.011035 | 2.917986 | 381.072958 | 10.552042 | 7.313844 | 8.069772 | 6.575387 | 3.770802 | 4.148767 | 2.486542 | 2.922978 | 1.295499 | 1.530596 | 0.83521 | 1.019739 | -1.75 | 1,087.970162 | 10.331633 | 4.476036 | 3.321243 | 86.274871 | 17.201002 | 0 | 5.959555 | 5.959555 | 0 | 0 | 0 | 4.992405 | 4.992405 | 0 | 17.667307 | 18.199101 | 5.022633 | 5.687386 | 0 | 29.207435 | 0 | 0 | 27.185812 | 0 | 0 | 29.288102 | 0 | 0 | 17.201002 | 5.687386 | 0 | 11.60094 | 11.919109 | 0 | 0 | 0 | 34.250278 | 5.022633 | 0 | 0 | 102.78 | 0 | 0 | 0 | 11.919109 | 10.71002 | 0 | 0 | 24.265468 | 0 | 9.984809 | 28.801942 | 0 | 5.738752 | 7.481714 | 0.572917 | 16.24887 | -0.138385 | 6.87391 | 0 | 0 | 0 | 0 | 14 | 6 | 5 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 3 | 6 | 1 | 0 | 0 | 0 | 1 | 0.5596 | 58.5442 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N
|
1,353 | 5.92178 | 5.92178 | 0.815771 | 0.815771 | 0.736535 | 196.681 | 183.577 | 196.076726 | 70 | 0 | 0.04261 | -0.368943 | 0.368943 | 0.04261 | 1.230769 | 2 | 2.692308 | 35.495691 | 10.235198 | 2.09094 | -2.289658 | 2.188147 | -2.430125 | 6.303747 | 0.589077 | 2.192369 | 2.138623 | 282.008164 | 9.096012 | 7.463006 | 8.218935 | 6.360173 | 4.573519 | 4.951483 | 3.216919 | 3.653355 | 2.290344 | 2.525441 | 1.595856 | 1.780385 | -0.73 | 1,420.655007 | 8.850148 | 3.985475 | 2.140664 | 83.498303 | 10.216698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.667307 | 18.199101 | 36.889045 | 0 | 0 | 17.288326 | 0 | 5.316789 | 0 | 0 | 31.078935 | 29.288102 | 0 | 0 | 10.216698 | 5.687386 | 0 | 11.60094 | 26.179026 | 0 | 0 | 0 | 24.265468 | 5.022633 | 0 | 0 | 15.27 | 0 | 0 | 0 | 0 | 0 | 31.201659 | 5.687386 | 0 | 18.199101 | 16.283065 | 11.60094 | 0 | 5.92178 | 2.349583 | 4.140204 | 1.230556 | 0 | 8.038719 | 0 | 4.263602 | 0 | 0.4 | 13 | 1 | 2 | 0 | 1 | 1 | 1 | 0 | 1 | 2 | 1 | 3 | 1 | 0 | 1 | 1 | 2 | 1.7496 | 56.5347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(CCN1)C2=CC(=CC=C2)Cl
|
1,354 | 12.628908 | 12.628908 | 0.04673 | -0.961305 | 0.245282 | 547.612 | 514.348 | 547.243084 | 210 | 0 | 0.407622 | -0.488891 | 0.488891 | 0.407622 | 0.725 | 1.35 | 2 | 16.547726 | 10.035556 | 2.229789 | -2.199461 | 2.149608 | -2.564334 | 5.954343 | -0.123732 | 2.968183 | 1.425079 | 1,270.175797 | 28.744065 | 22.308414 | 22.308414 | 19.295734 | 12.700484 | 12.700484 | 9.212808 | 9.212808 | 5.461777 | 5.461777 | 3.500411 | 3.500411 | -5.06 | 637,576,836.464983 | 29.495298 | 15.375565 | 10.364742 | 232.122717 | 14.790515 | 25.005117 | 0 | 0 | 11.814359 | 12.124355 | 20.440657 | 20.440657 | 0 | 0 | 80.577512 | 41.664732 | 5.563451 | 0 | 28.651875 | 23.938714 | 0 | 27.019954 | 5.917906 | 39.523901 | 0 | 101.619493 | 0 | 5.749512 | 31.756817 | 9.589074 | 5.749512 | 0 | 29.980555 | 22.745164 | 5.917906 | 41.753188 | 84.929139 | 0 | 0 | 0 | 146.89 | 29.980555 | 19.178149 | 0 | 18.08824 | 18.777215 | 11.126903 | 0 | 24.265468 | 74.511145 | 27.019954 | 9.473726 | 10.905064 | 0 | 49.477927 | 2.513304 | 10.8138 | -0.70168 | 23.307425 | -0.466687 | 4.150848 | 0 | 0.241379 | 40 | 5 | 11 | 0 | 0 | 0 | 3 | 0 | 3 | 6 | 5 | 11 | 10 | 0 | 0 | 0 | 3 | 3.5819 | 147.498 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC(C)CC(C(=O)NNC(=O)NNC(=O)C1=CC(=CC=C1)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
|
1,355 | 13.08319 | 13.08319 | 0.072874 | -3.834082 | 0.389312 | 481.618 | 450.37 | 481.203527 | 180 | 0 | 0.257602 | -0.389921 | 0.389921 | 0.257602 | 0.941176 | 1.647059 | 2.323529 | 32.233281 | 9.876066 | 2.233586 | -2.210162 | 2.281452 | -2.412053 | 7.88987 | -0.122932 | 2.854282 | 1.635588 | 1,168.919711 | 24.553831 | 19.386345 | 20.202842 | 16.258857 | 11.278587 | 12.76175 | 8.592472 | 10.306297 | 5.353696 | 6.692554 | 3.631152 | 4.648187 | -3.07 | 33,129,219.100879 | 25.551117 | 11.874373 | 7.214407 | 200.865975 | 10.423316 | 0 | 5.02596 | 5.90718 | 10.023291 | 0 | 4.794537 | 18.12387 | 0 | 0 | 74.511145 | 41.161816 | 19.286356 | 12.021872 | 18.318862 | 15.930471 | 0 | 15.022862 | 5.917906 | 37.316128 | 13.089513 | 84.5567 | 0 | 11.126903 | 10.038883 | 0 | 0 | 0 | 43.608962 | 14.817828 | 5.917906 | 31.749654 | 84.019208 | 0 | 11.126903 | 0 | 108.39 | 16.127258 | 18.318862 | 0 | 35.858465 | 6.420822 | 16.690354 | 12.263211 | 12.132734 | 54.597304 | 28.870336 | 0 | 26.858115 | 0 | 16.897188 | 12.931915 | 3.004799 | -0.307542 | 22.453084 | 0.94175 | 3.804774 | -3.834082 | 0.307692 | 34 | 3 | 7 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 3 | 8 | 11 | 0 | 0 | 0 | 3 | 3.3339 | 132.516 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)NCC(CNS(=O)(=O)C3=CC=CC=N3)O
|
1,356 | 13.681697 | 13.681697 | 0.0083 | -1.244131 | 0.137708 | 687.839 | 634.415 | 687.395562 | 272 | 0 | 0.243013 | -0.493586 | 0.493586 | 0.243013 | 1.020408 | 1.714286 | 2.326531 | 16.476911 | 9.957148 | 2.377561 | -2.326714 | 2.213912 | -2.590887 | 5.932286 | -0.13441 | 3.50551 | 1.797506 | 1,323.854498 | 36.249983 | 28.906137 | 28.906137 | 23.191687 | 17.115575 | 17.115575 | 13.430455 | 13.430455 | 9.197054 | 9.197054 | 6.111819 | 6.111819 | -4.24 | 27,485,824,668.59202 | 39.200869 | 18.502444 | 11.700534 | 287.154095 | 42.57788 | 23.875034 | 0 | 35.443078 | 0 | 0 | 33.667133 | 0 | 0 | 0 | 46.248505 | 61.760041 | 12.965578 | 31.215352 | 38.610613 | 35.443078 | 0 | 26.167064 | 23.303147 | 108.953871 | 19.696395 | 29.82892 | 0 | 5.749512 | 37.471352 | 0 | 5.749512 | 0 | 101.459081 | 35.188045 | 11.835812 | 71.78333 | 24.265468 | 0 | 0 | 0 | 235.28 | 78.177071 | 33.87375 | 0 | 37.829094 | 37.977555 | 5.563451 | 0 | 25.980209 | 30.880118 | 21.267154 | 16.204198 | 5.720381 | 0 | 78.544812 | 22.529674 | 11.674148 | -3.34836 | 2.584591 | 0.767558 | 8.027196 | 0 | 0.647059 | 49 | 9 | 15 | 0 | 3 | 3 | 1 | 0 | 1 | 9 | 7 | 15 | 13 | 0 | 1 | 1 | 4 | -0.771 | 180.4984 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 1 | 0 | 1 | 4 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 12 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2CC3=CC=C(C=C3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O
|
1,357 | 12.606527 | 12.606527 | 0.085648 | -4.346366 | 0.710201 | 212.174 | 205.118 | 212.056133 | 78 | 0 | 0.417922 | -0.305713 | 0.417922 | 0.305713 | 1.133333 | 1.866667 | 2.466667 | 19.413177 | 10.147068 | 2.329193 | -2.119422 | 2.328289 | -2.092027 | 5.421368 | -0.13703 | 2.689359 | 2.575906 | 445.941102 | 10.888905 | 7.569772 | 7.569772 | 7.088335 | 4.234033 | 4.234033 | 2.984862 | 2.984862 | 1.992024 | 1.992024 | 1.340121 | 1.340121 | -1.78 | 3,574.158453 | 9.762806 | 3.41638 | 1.856554 | 83.988826 | 4.5671 | 0 | 0 | 0 | 0 | 6.176299 | 0 | 4.983979 | 13.171245 | 0 | 12.132734 | 12.132734 | 12.393687 | 17.578158 | 13.171245 | 0 | 0 | 9.551078 | 0 | 6.176299 | 0 | 48.549927 | 0 | 5.687386 | 0 | 13.171245 | 0 | 0 | 9.551078 | 6.176299 | 0 | 5.563451 | 42.986475 | 0 | 5.687386 | 0 | 17.82 | 11.73975 | 13.171245 | 0 | 5.687386 | 0 | 6.066367 | 35.420841 | 6.066367 | 0 | 4.983979 | 0 | 39.155715 | 0 | 3.717341 | 0 | -0.578241 | 0 | 5.382601 | -0.094083 | 0 | 0 | 0.1 | 15 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 0 | 5 | 1 | 0 | 0 | 0 | 2 | 2.8911 | 48.566 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2
|
1,358 | 6.114086 | 6.114086 | 0.592091 | 0.592091 | 0.651856 | 308.809 | 287.641 | 308.129156 | 114 | 0 | 0.13765 | -0.496708 | 0.496708 | 0.13765 | 1.190476 | 2.047619 | 2.761905 | 35.495692 | 10.174429 | 2.026872 | -2.089117 | 2.282583 | -1.989279 | 6.317131 | 0.303316 | 3.00517 | 1.569774 | 529.078176 | 14.916003 | 12.295631 | 13.051559 | 10.292025 | 7.214544 | 7.592509 | 4.859538 | 5.266738 | 3.266454 | 3.561824 | 2.076714 | 2.3018 | -1.68 | 88,153.657723 | 15.704013 | 8.572231 | 5.307712 | 130.212229 | 14.040826 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 24.442583 | 24.974377 | 25.004811 | 25.066633 | 9.473726 | 11.60094 | 0 | 9.551078 | 0 | 32.228043 | 13.71668 | 41.942742 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 11.60094 | 23.267758 | 6.544756 | 0 | 25.683286 | 36.920108 | 5.022633 | 0 | 0 | 36.28 | 0 | 0 | 0 | 0 | 11.629515 | 30.885423 | 12.841643 | 13.176165 | 30.853741 | 9.551078 | 21.074666 | 12.894949 | 6.114086 | 4.026177 | 0.592091 | 0 | 1.460865 | 5.466814 | 10.210619 | 1.724493 | 1.621018 | 0.4375 | 21 | 0 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 5 | 9 | 0 | 0 | 0 | 2 | 4.1845 | 84.194 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 |
COC1=CC(=C(C=C1)OCCCCCCN2C=CN=C2)Cl
|
1,359 | 12.735718 | 12.735718 | 0.004601 | -3.902658 | 0.260436 | 540.642 | 508.386 | 540.204256 | 202 | 0 | 0.25154 | -0.457383 | 0.457383 | 0.25154 | 0.921053 | 1.552632 | 2.184211 | 32.233272 | 10.022951 | 2.234178 | -2.21116 | 2.220752 | -2.495207 | 7.891096 | -0.123337 | 2.910531 | 1.49658 | 1,286.162712 | 27.545395 | 21.202842 | 22.019338 | 18.135867 | 12.130893 | 13.614057 | 9.028878 | 10.795831 | 5.405268 | 6.844742 | 3.462248 | 4.535105 | -3.8 | 201,103,599.596443 | 28.766375 | 13.659739 | 8.943791 | 222.055846 | 20.476968 | 17.540864 | 0 | 15.930471 | 5.90718 | 0 | 14.573053 | 13.139892 | 0 | 0 | 32.046576 | 60.869664 | 31.046651 | 10.99945 | 27.850262 | 21.837651 | 0 | 20.339651 | 5.917906 | 37.309587 | 13.089513 | 84.687176 | 0 | 11.499024 | 20.092535 | 0 | 11.499024 | 0 | 55.557982 | 14.817828 | 5.917906 | 30.626285 | 84.019208 | 0 | 0 | 0 | 146.72 | 33.983458 | 23.113399 | 0 | 23.902902 | 23.483297 | 0 | 36.659155 | 24.265468 | 32.046576 | 20.339651 | 4.736863 | 33.259118 | 0 | 29.097766 | 15.571639 | 0.37098 | 0.326163 | 17.214325 | 2.160193 | 3.319141 | -3.902658 | 0.296296 | 38 | 4 | 10 | 0 | 0 | 0 | 2 | 1 | 3 | 7 | 4 | 11 | 13 | 0 | 0 | 0 | 3 | 2.474 | 142.1092 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C(=O)NCC(CNS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)O)NC(=O)C3=CC=NC=C3
|
1,360 | 13.398537 | 13.398537 | 0.047868 | -0.946312 | 0.321797 | 594.709 | 552.373 | 594.30535 | 232 | 0 | 0.407621 | -0.444676 | 0.444676 | 0.407621 | 0.767442 | 1.232558 | 1.72093 | 16.551455 | 10.024125 | 2.38648 | -2.251605 | 2.145719 | -2.525529 | 5.981235 | -0.133622 | 3.337023 | 1.56544 | 1,236.792027 | 31.354796 | 25.207846 | 25.207846 | 20.510948 | 14.577002 | 14.577002 | 11.522655 | 11.522655 | 6.804952 | 6.804952 | 4.681671 | 4.681671 | -4.41 | 2,166,809,291.13819 | 33.096443 | 16.285601 | 11.067589 | 252.22563 | 30.324001 | 31.339286 | 5.783245 | 11.814359 | 0 | 12.18648 | 14.383612 | 9.589074 | 0 | 0 | 88.358619 | 35.804358 | 6.544756 | 6.544756 | 33.446412 | 29.784085 | 0 | 20.850276 | 11.835812 | 71.875878 | 13.089513 | 71.790574 | 0 | 0 | 15.950366 | 9.589074 | 0 | 0 | 65.89903 | 37.071101 | 11.835812 | 51.663495 | 60.663671 | 0 | 0 | 0 | 143.14 | 42.126362 | 23.972686 | 0 | 43.922334 | 12.841643 | 11.126903 | 4.89991 | 0 | 88.358619 | 15.950366 | 9.473726 | 10.557774 | 0 | 65.706314 | 7.930697 | 1.612376 | -1.183801 | 15.538879 | -0.824762 | 7.495857 | 0 | 0.46875 | 43 | 3 | 11 | 0 | 1 | 1 | 2 | 0 | 2 | 7 | 3 | 11 | 13 | 0 | 1 | 1 | 3 | 3.5647 | 159.5291 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 5 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
|
1,361 | 12.024647 | 12.024647 | 0.03113 | -4.55902 | 0.071929 | 537.675 | 485.259 | 537.343054 | 214 | 0 | 0.305416 | -0.756117 | 0.756117 | 0.305416 | 0.805556 | 1.305556 | 1.777778 | 31.204695 | 10.044536 | 2.200881 | -2.27819 | 2.378802 | -2.373938 | 7.454022 | -0.87 | 2.771288 | 3.949922 | 623.555661 | 27.2884 | 23.465686 | 24.360113 | 16.949308 | 13.683546 | 15.14414 | 10.497229 | 11.908054 | 5.677348 | 6.641449 | 3.534206 | 4.262839 | -0.99 | 22,877,274.044465 | 35.01 | 20.998696 | 24.693276 | 218.953679 | 27.897663 | 19.75852 | 6.103966 | 0 | 7.822697 | 11.938611 | 14.154123 | 0 | 0 | 0 | 83.973597 | 6.420822 | 13.344559 | 27.749898 | 42.051785 | 19.761308 | 0 | 0 | 0 | 109.842944 | 47.508418 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 70.034026 | 32.675343 | 0 | 103.738977 | 0 | 0 | 0 | 0 | 111.19 | 32.472156 | 19.047534 | 0 | 19.634586 | 11.027787 | 19.262465 | 71.131953 | 0 | 21.143016 | 6.923737 | 18.52122 | 32.299865 | 0 | 35.262873 | 0 | 0 | -1.025416 | 0 | 15.147667 | 3.128818 | 1.158414 | 0.923077 | 36 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 10 | 24 | 0 | 0 | 0 | 0 | 5.1504 | 139.2349 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
|
1,362 | 12.036993 | 12.036993 | 0.03137 | -4.30902 | 0.071277 | 538.683 | 485.259 | 538.350331 | 214 | 0 | 0.472027 | -0.461628 | 0.472027 | 0.461628 | 0.805556 | 1.305556 | 1.777778 | 31.204695 | 10.044536 | 2.259976 | -2.240222 | 2.427697 | -2.370401 | 7.469339 | -0.869966 | 2.771288 | 3.949922 | 623.555661 | 27.2884 | 23.504651 | 24.399078 | 16.949308 | 13.700972 | 15.196417 | 10.518571 | 11.97208 | 5.687409 | 6.671632 | 3.540667 | 4.282223 | -0.99 | 22,877,274.044465 | 35.01 | 20.998696 | 24.693276 | 218.953679 | 18.850168 | 19.75852 | 6.103966 | 0 | 0 | 19.761308 | 18.636569 | 4.565048 | 0 | 0 | 83.973597 | 6.420822 | 13.344559 | 27.749898 | 42.051785 | 19.761308 | 0 | 0 | 0 | 109.842944 | 47.508418 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 74.927438 | 32.675343 | 0 | 103.738977 | 0 | 0 | 0 | 0 | 108.36 | 26.502851 | 19.047534 | 0 | 25.603891 | 11.027787 | 19.262465 | 71.131953 | 0 | 21.143016 | 6.923737 | 18.52122 | 32.709162 | 0 | 33.18295 | 0 | 0 | -0.989382 | 0 | 15.260742 | 3.339111 | 1.469639 | 0.923077 | 36 | 1 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 10 | 24 | 0 | 0 | 0 | 0 | 5.7824 | 141.4537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
|
1,363 | 12.671153 | 12.671153 | 0.074421 | -4.302895 | 0.524534 | 376.394 | 360.266 | 376.084141 | 136 | 0 | 0.33227 | -0.32124 | 0.33227 | 0.32124 | 1.153846 | 1.769231 | 2.307692 | 32.239784 | 10.190109 | 2.189848 | -2.060151 | 2.223806 | -2.387577 | 7.854218 | 0.482952 | 2.936368 | 2.297513 | 1,247.007713 | 19.22325 | 14.078274 | 14.894771 | 12.162921 | 7.515653 | 8.955716 | 5.712109 | 7.133646 | 4.082038 | 4.949922 | 2.767768 | 3.247789 | -2.98 | 598,596.32768 | 17.830575 | 6.074752 | 2.684569 | 147.754968 | 4.5671 | 5.824404 | 11.163878 | 0 | 15.677394 | 5.689743 | 18.481486 | 9.778516 | 8.417797 | 6.578936 | 6.07602 | 24.265468 | 26.203552 | 4.895483 | 12.970547 | 21.282005 | 0 | 18.685277 | 14.095344 | 11.44024 | 0 | 57.758509 | 0 | 11.387856 | 11.24901 | 0 | 0 | 0 | 31.655824 | 30.758227 | 0 | 0 | 51.404982 | 0 | 22.551734 | 0 | 116.19 | 21.367137 | 18.006871 | 0 | 22.604118 | 11.387856 | 4.5671 | 41.95626 | 11.614772 | 0 | 11.562914 | 4.55275 | 35.255233 | 0 | 29.133442 | 0 | -0.009007 | 0.379945 | 5.396299 | 1.4583 | 3.625787 | -1.156666 | 0.1875 | 26 | 1 | 9 | 0 | 0 | 0 | 1 | 2 | 3 | 8 | 1 | 10 | 4 | 0 | 0 | 0 | 3 | 0.5334 | 95.6626 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C
|
1,364 | 10.551111 | 10.551111 | 0.641204 | -0.904514 | 0.568482 | 143.186 | 130.082 | 143.094629 | 58 | 0 | 0.32317 | -0.479875 | 0.479875 | 0.32317 | 1.3 | 1.8 | 2.1 | 16.369238 | 9.827189 | 2.342353 | -2.278498 | 2.250594 | -2.486734 | 5.779667 | -0.1441 | 1.89074 | 2.563226 | 138.541533 | 7.612884 | 5.968346 | 5.968346 | 4.650482 | 3.673513 | 3.673513 | 3.021952 | 3.021952 | 2.171709 | 2.171709 | 1.396543 | 1.396543 | -0.57 | 173.948064 | 7.536045 | 2.580199 | 1.290265 | 60.218719 | 10.840195 | 5.538925 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 19.262465 | 12.841643 | 0 | 0 | 9.901065 | 5.969305 | 0 | 0 | 5.733667 | 37.643033 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 16.614758 | 4.794537 | 0 | 32.104108 | 0 | 0 | 0 | 0 | 63.32 | 11.508231 | 4.794537 | 0 | 0 | 12.841643 | 19.262465 | 0 | 0 | 0 | 0 | 10.840195 | 0 | 0 | 10.551111 | 8.6725 | 4.697801 | -0.840556 | 0 | 4.33581 | 0 | 0 | 0.857143 | 10 | 3 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 0.7326 | 37.6392 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(CC1)(C(=O)O)N
|
1,365 | 5.419259 | 5.419259 | 0.824074 | 0.824074 | 0.521411 | 134.142 | 128.094 | 134.059246 | 50 | 0 | 0.114932 | -0.321191 | 0.321191 | 0.114932 | 1.3 | 2.1 | 2.9 | 15.556613 | 10.308344 | 1.961537 | -1.870549 | 2.051933 | -2.08648 | 5.731951 | 0.786654 | 2.340585 | 2.931346 | 351.275303 | 6.974691 | 5.228392 | 5.228392 | 4.87701 | 2.932763 | 2.932763 | 2.022727 | 2.022727 | 1.37737 | 1.37737 | 0.886996 | 0.886996 | -1.58 | 367.471828 | 5.22418 | 1.698122 | 0.555846 | 57.218429 | 5.84267 | 11.033401 | 0 | 0 | 0 | 0 | 0 | 0 | 4.790806 | 5.098682 | 12.132734 | 17.346119 | 0 | 0 | 0 | 11.033401 | 0 | 15.102873 | 0 | 0 | 5.84267 | 24.265468 | 0 | 0 | 5.84267 | 0 | 0 | 0 | 15.102873 | 0 | 0 | 0 | 24.265468 | 0 | 11.033401 | 0 | 56.73 | 0 | 0 | 0 | 0 | 0 | 11.033401 | 4.790806 | 0 | 24.265468 | 10.312067 | 5.84267 | 0 | 0 | 1.259259 | 7.446389 | 1.673611 | 5.419259 | 7.534815 | 0 | 0 | 0 | 0 | 10 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 1 | 4 | 0 | 0 | 0 | 0 | 2 | 0.1451 | 37.6784 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)N=NN2N
|
1,366 | 10.726334 | 10.726334 | 0.039352 | -1.332037 | 0.566394 | 187.195 | 174.091 | 187.084458 | 74 | 0 | 0.323198 | -0.481025 | 0.481025 | 0.323198 | 1.384615 | 2 | 2.461538 | 16.372672 | 9.762144 | 2.410313 | -2.318536 | 2.304513 | -2.517678 | 5.801682 | -0.148965 | 2.038045 | 2.706114 | 240.298526 | 10.060478 | 7.194051 | 7.194051 | 5.955013 | 4.206416 | 4.206416 | 3.592806 | 3.592806 | 2.561295 | 2.561295 | 1.712754 | 1.712754 | -1.1 | 635.870142 | 9.984034 | 3.334194 | 1.976578 | 75.539417 | 15.946722 | 5.538925 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 6.420822 | 19.262465 | 0 | 5.917906 | 19.802129 | 11.938611 | 0 | 0 | 11.651574 | 31.222212 | 0 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 27.690591 | 9.589074 | 5.917906 | 25.683286 | 0 | 0 | 0 | 0 | 100.62 | 23.395442 | 9.589074 | 0 | 6.420822 | 19.262465 | 0 | 0 | 0 | 0 | 0 | 15.946722 | 0 | 0 | 21.342576 | 17.482887 | 4.235139 | -2.649005 | 0 | 1.505069 | 0 | 0 | 0.75 | 13 | 4 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 3 | 5 | 2 | 1 | 0 | 1 | 1 | 0.0433 | 44.148 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(CC(C1)(C(=O)O)N)C(=O)O
|
1,367 | 11.579295 | 11.579295 | 0.098119 | -4.284201 | 0.721291 | 299.351 | 286.247 | 299.061614 | 106 | 0 | 0.294714 | -0.354983 | 0.354983 | 0.294714 | 0.809524 | 1.47619 | 2.142857 | 32.239784 | 10.088474 | 2.158398 | -2.118559 | 2.31311 | -2.008719 | 7.856765 | 0.483963 | 2.469382 | 2.236542 | 884.548969 | 14.872033 | 11.022811 | 11.839308 | 10.054661 | 6.368749 | 7.808812 | 4.625926 | 6.015885 | 3.197173 | 4.093193 | 2.302678 | 3.038976 | -2.37 | 68,767.346298 | 13.605642 | 5.196882 | 2.742345 | 122.34866 | 5.316789 | 4.895483 | 0 | 0 | 10.118127 | 0 | 4.55275 | 0 | 8.417797 | 0 | 42.464569 | 29.651692 | 16.760997 | 0 | 12.970547 | 32.265348 | 0 | 0 | 0 | 4.895483 | 5.316789 | 66.730038 | 0 | 0 | 5.316789 | 11.374773 | 0 | 0 | 12.970547 | 10.118127 | 0 | 0 | 71.625521 | 0 | 10.772448 | 0 | 66.4 | 10.118127 | 12.970547 | 0 | 4.895483 | 11.07361 | 11.07361 | 6.066367 | 24.265468 | 36.398202 | 5.316789 | 0 | 32.580571 | 0 | -0.098119 | 4.403666 | 1.474135 | 0 | 19.673948 | 0 | 0 | -4.284201 | 0 | 21 | 2 | 4 | 0 | 0 | 0 | 3 | 0 | 3 | 3 | 2 | 5 | 3 | 0 | 0 | 0 | 3 | 3.8301 | 83.4873 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
|
1,368 | 12.229136 | 12.229136 | 0.1 | 0.1 | 0.74473 | 233.267 | 218.147 | 233.105193 | 90 | 0 | 0.253492 | -0.453595 | 0.453595 | 0.253492 | 1.058824 | 1.823529 | 2.647059 | 16.696715 | 10.089814 | 2.207791 | -2.262712 | 2.324812 | -2.350334 | 5.945871 | 0.072368 | 2.857738 | 1.807774 | 438.290757 | 11.664926 | 9.64665 | 9.64665 | 8.343337 | 6.033819 | 6.033819 | 4.420901 | 4.420901 | 3.262796 | 3.262796 | 2.309142 | 2.309142 | -1.71 | 17,466.494284 | 10.444363 | 4.277866 | 1.947639 | 100.122782 | 14.373636 | 0 | 11.499024 | 6.792942 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 37.461566 | 18.652964 | 0 | 14.268263 | 5.90718 | 0 | 4.89991 | 0 | 19.262465 | 19.882455 | 23.762553 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 30.689545 | 0 | 0 | 29.620454 | 18.199101 | 0 | 0 | 0 | 38.77 | 0 | 4.794537 | 0 | 12.700122 | 11.312963 | 31.680668 | 6.420822 | 12.132734 | 10.966277 | 0 | 9.473726 | 10.515168 | 0 | 14.14683 | 0 | 0.69088 | 1.496346 | 5.392101 | 3.441967 | 1.983375 | 0 | 0.461538 | 17 | 0 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 0 | 4 | 1 | 0 | 1 | 1 | 3 | 2.0414 | 62.3195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3
|
1,369 | 13.207818 | 13.207818 | 0.052732 | -4.127976 | 0.532004 | 419.459 | 398.291 | 419.115106 | 154 | 0 | 0.261891 | -0.496767 | 0.496767 | 0.261891 | 1.172414 | 1.827586 | 2.413793 | 32.233428 | 10.102011 | 2.429148 | -2.387135 | 2.264922 | -2.588991 | 7.887903 | -0.146498 | 2.74585 | 1.933768 | 978.763884 | 21.018297 | 15.685954 | 16.50245 | 13.86174 | 8.780829 | 10.220893 | 6.482361 | 8.372915 | 4.673524 | 6.528819 | 3.10858 | 4.656085 | -2.95 | 3,090,948.867634 | 20.775786 | 8.59828 | 4.391723 | 168.052428 | 9.636773 | 11.791353 | 0 | 15.930471 | 5.90718 | 0 | 14.796327 | 13.897894 | 4.305216 | 0 | 30.331835 | 29.82892 | 6.544756 | 25.094794 | 27.950987 | 21.837651 | 0 | 14.685222 | 0 | 23.902902 | 13.778489 | 60.160755 | 0 | 5.749512 | 10.21696 | 0 | 5.749512 | 0 | 54.464865 | 26.157122 | 0 | 11.984273 | 59.492787 | 0 | 0 | 0 | 116.25 | 21.972312 | 18.006871 | 0 | 30.436932 | 5.749512 | 9.868667 | 41.755272 | 0 | 30.331835 | 0 | 9.944116 | 32.380066 | 0 | 25.96247 | 9.034307 | 2.282356 | -0.868927 | 13.463313 | -0.380346 | -0.123069 | -2.666837 | 0.263158 | 29 | 2 | 9 | 0 | 1 | 1 | 2 | 0 | 2 | 6 | 2 | 10 | 6 | 0 | 1 | 1 | 3 | 0.9499 | 102.212 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)S(=O)(=O)N2CN(C(=O)CC2C(=O)NO)CC3=CC=CC=C3
|
1,370 | 11.246153 | 11.246153 | 0.011201 | -0.824369 | 0.782693 | 309.365 | 290.213 | 309.136493 | 118 | 0 | 0.307408 | -0.496743 | 0.496743 | 0.307408 | 1.173913 | 1.913043 | 2.565217 | 16.465363 | 10.08133 | 2.167966 | -2.088738 | 2.301299 | -2.045229 | 5.897955 | -0.135723 | 2.802908 | 2.165023 | 849.927271 | 16.396977 | 13.243939 | 13.243939 | 11.096555 | 7.512922 | 7.512922 | 5.589302 | 5.589302 | 4.172762 | 4.172762 | 3.001807 | 3.001807 | -2.75 | 213,604.033483 | 15.157461 | 6.164488 | 2.925381 | 134.483305 | 14.41049 | 5.749512 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 36.249741 | 23.141609 | 13.530619 | 14.637928 | 16.87223 | 0 | 4.5671 | 0 | 19.889315 | 7.109798 | 65.351768 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 22.75273 | 17.760115 | 6.923737 | 16.820831 | 48.530937 | 0 | 10.902925 | 0 | 51.46 | 5.969305 | 9.901065 | 0 | 6.420822 | 0 | 34.454573 | 5.563451 | 7.109798 | 43.32194 | 16.699834 | 4.736863 | 7.462016 | 0 | 11.246153 | 10.18042 | 4.051327 | -0.087333 | 15.988729 | 0.011201 | 2.697233 | 1.616921 | 0.210526 | 23 | 1 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 3 | 1 | 4 | 5 | 0 | 0 | 0 | 3 | 3.63372 | 90.1108 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O
|
1,371 | 9.965809 | 9.965809 | 0.378052 | -1.168722 | 0.527566 | 266.257 | 252.145 | 266.101505 | 102 | 0 | 0.165358 | -0.396821 | 0.396821 | 0.165358 | 1.315789 | 2.105263 | 2.789474 | 16.562519 | 10.128121 | 2.434053 | -2.158969 | 2.313344 | -2.326262 | 5.832443 | -0.051062 | 2.943194 | 2.035435 | 601.392752 | 13.56855 | 9.917439 | 9.917439 | 9.130229 | 5.826578 | 5.826578 | 4.453089 | 4.453089 | 3.283274 | 3.283274 | 2.249247 | 2.249247 | -1.74 | 35,227.092268 | 12.301818 | 4.422634 | 1.766797 | 107.626512 | 25.790113 | 23.8286 | 11.875078 | 0 | 0 | 0 | 4.5671 | 9.967957 | 0 | 0 | 0 | 6.066367 | 6.196844 | 18.621588 | 20.056445 | 16.851264 | 0 | 14.535057 | 0 | 24.5398 | 12.340549 | 18.590531 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 54.77342 | 4.736863 | 0 | 6.227901 | 18.590531 | 0 | 11.163878 | 0 | 126.65 | 24.5398 | 10.213055 | 0 | 6.606882 | 16.851264 | 0 | 17.091263 | 6.066367 | 0 | 9.967957 | 15.577058 | 6.914899 | 0 | 8.255488 | 28.775614 | 7.19693 | 0 | 1.622006 | -1.053552 | -0.378052 | 0 | 0.454545 | 19 | 5 | 8 | 0 | 1 | 1 | 0 | 2 | 2 | 8 | 4 | 8 | 2 | 0 | 1 | 1 | 3 | -1.375 | 64.9498 | 0 | 3 | 3 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=C2C(=C1N)N=CN2C3C(C(C(O3)CO)O)O
|
1,372 | 9.17537 | 9.17537 | 0.19787 | -1.158889 | 0.284553 | 163.173 | 150.069 | 163.084458 | 66 | 0 | 0.10855 | -0.394649 | 0.394649 | 0.10855 | 1.181818 | 1.818182 | 2.363636 | 16.36471 | 9.96724 | 2.349276 | -2.344919 | 2.089608 | -2.603287 | 4.909518 | -0.100512 | 2.010568 | 2.516424 | 129.750691 | 8.430721 | 6.012469 | 6.012469 | 5.163902 | 3.54955 | 3.54955 | 2.745848 | 2.745848 | 1.942262 | 1.942262 | 1.151781 | 1.151781 | -0.2 | 299.574652 | 8.892593 | 3.464719 | 1.68694 | 64.284928 | 25.742898 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 24.856656 | 20.42611 | 0 | 0 | 5.316789 | 0 | 24.35374 | 13.151638 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 57.931488 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 92.95 | 24.35374 | 5.106527 | 0 | 13.151638 | 0 | 0 | 0 | 0 | 0 | 5.316789 | 15.319582 | 0 | 0 | 0 | 38.618194 | 0 | 0 | -0.533889 | -3.20375 | -0.047222 | 0 | 1 | 11 | 5 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 5 | 5 | 1 | 0 | 1 | 1 | 1 | -2.9668 | 36.8969 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(C(C(N1)CO)O)O)O
|
1,373 | 13.260975 | 13.260975 | 0.210964 | -0.807997 | 0.308932 | 419.526 | 386.262 | 419.253255 | 166 | 0 | 0.407282 | -0.449844 | 0.449844 | 0.407282 | 1.233333 | 2 | 2.7 | 16.546823 | 10.042425 | 2.373814 | -2.28346 | 2.194129 | -2.553312 | 5.914619 | -0.139857 | 3.232235 | 2.022865 | 685.234112 | 21.769374 | 17.56297 | 17.56297 | 14.562081 | 10.568873 | 10.568873 | 7.208584 | 7.208584 | 4.954278 | 4.954278 | 3.45878 | 3.45878 | -2.65 | 5,624,141.195589 | 23.62721 | 12.815269 | 7.308383 | 177.217262 | 20.687229 | 12.083682 | 0 | 5.90718 | 5.90718 | 6.09324 | 15.014866 | 10.220329 | 0 | 0 | 30.331835 | 44.715232 | 19.510334 | 6.606882 | 19.120475 | 17.9076 | 0 | 21.068281 | 5.733667 | 51.111527 | 26.241151 | 35.895287 | 0 | 0 | 21.902039 | 4.794537 | 0 | 0 | 61.132342 | 20.746759 | 0 | 38.170475 | 30.331835 | 0 | 0 | 0 | 125.79 | 18.176922 | 14.383612 | 0 | 18.421241 | 32.475912 | 24.825916 | 0 | 11.823647 | 30.331835 | 16.168371 | 10.47053 | 4.96351 | 0 | 39.411358 | 2.65737 | 11.945759 | -0.531591 | 8.061628 | 2.71521 | 3.610088 | 0 | 0.571429 | 30 | 5 | 9 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 4 | 9 | 11 | 0 | 1 | 1 | 2 | 0.6945 | 113.2605 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
CCOC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NNCCCCN
|
1,374 | 12.109814 | 12.109814 | 0.192804 | -0.559546 | 0.046101 | 602.985 | 532.425 | 602.527411 | 250 | 0 | 0.305736 | -0.457435 | 0.457435 | 0.305736 | 0.55814 | 0.976744 | 1.465116 | 16.572492 | 10.045072 | 2.129559 | -2.153559 | 2.12913 | -2.268998 | 5.690545 | -0.154394 | 3.01279 | 3.560355 | 678.724493 | 31.317651 | 28.459994 | 28.459994 | 21.239912 | 18.221112 | 18.221112 | 11.946287 | 11.946287 | 7.656919 | 7.656919 | 4.907452 | 4.907452 | -1.65 | 1,752,219,816.054129 | 41.35 | 36.541131 | 34.707493 | 267.031486 | 14.580253 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 158.76796 | 51.366573 | 13.027704 | 13.213764 | 19.37479 | 5.969305 | 0 | 0 | 0 | 174.05116 | 19.820646 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 37.000445 | 14.268263 | 0 | 167.947193 | 48.608161 | 0 | 0 | 0 | 55.76 | 6.103966 | 9.901065 | 0 | 19.183069 | 13.027704 | 38.52493 | 109.153968 | 0 | 0 | 62.455635 | 9.473726 | 11.0642 | 0 | 12.109814 | 9.538859 | 0 | -0.254602 | 0 | 45.780329 | 5.2614 | 0 | 0.769231 | 43 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 33 | 0 | 0 | 0 | 0 | 11.5341 | 186.5008 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17 | 0 |
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,375 | 11.840226 | 11.840226 | 0.094793 | -4.317296 | 0.091752 | 495.682 | 441.25 | 495.368875 | 200 | 0 | 0.267672 | -0.756118 | 0.756118 | 0.267672 | 0.727273 | 1.212121 | 1.666667 | 31.204695 | 10.045074 | 2.164334 | -2.27758 | 2.378003 | -2.373395 | 7.454014 | -0.87 | 2.740321 | 3.532677 | 472.303715 | 24.840806 | 22.356296 | 23.250723 | 15.699619 | 13.21042 | 14.671013 | 10.118954 | 11.529779 | 5.709356 | 6.673457 | 3.43582 | 4.164454 | -0.01 | 7,119,370.370078 | 32.99 | 21.287213 | 24.903755 | 204.265692 | 27.897663 | 19.255605 | 0 | 0 | 7.822697 | 0 | 4.565048 | 0 | 0 | 0 | 90.394418 | 6.420822 | 13.71668 | 34.35678 | 32.462711 | 7.822697 | 0 | 0 | 0 | 102.919206 | 61.225098 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 71.812095 | 23.086269 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 77.05 | 13.926664 | 9.45846 | 0 | 13.213764 | 24.241551 | 6.420822 | 90.580479 | 0 | 21.143016 | 6.923737 | 18.52122 | 33.207464 | 0 | 11.840226 | 0 | 0 | 0 | 0 | 18.16407 | 3.813537 | 3.113591 | 1 | 33 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 8 | 25 | 0 | 0 | 0 | 0 | 5.7071 | 134.3379 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 |
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
|
1,376 | 11.951337 | 11.951337 | 0.034333 | -4.067296 | 0.090312 | 496.69 | 441.25 | 496.376152 | 200 | 0 | 0.471985 | -0.378663 | 0.471985 | 0.378663 | 0.727273 | 1.212121 | 1.666667 | 31.204695 | 10.045074 | 2.241748 | -2.23953 | 2.42712 | -2.370085 | 7.469331 | -0.869966 | 2.740321 | 3.532677 | 472.303715 | 24.840806 | 22.395261 | 23.289689 | 15.699619 | 13.227846 | 14.723291 | 10.140296 | 11.593805 | 5.719417 | 6.703639 | 3.442282 | 4.183838 | -0.01 | 7,119,370.370078 | 32.99 | 21.287213 | 24.903755 | 204.265692 | 18.850168 | 19.255605 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 90.394418 | 6.420822 | 13.71668 | 34.35678 | 32.462711 | 7.822697 | 0 | 0 | 0 | 102.919206 | 61.225098 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 76.705507 | 23.086269 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 74.22 | 7.822697 | 9.45846 | 0 | 19.31773 | 24.241551 | 6.420822 | 83.470681 | 7.109798 | 21.143016 | 6.923737 | 18.52122 | 33.616761 | 0 | 9.775929 | 0 | 0 | 0 | 0 | 18.277145 | 4.02383 | 3.445224 | 1 | 33 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 8 | 25 | 0 | 0 | 0 | 0 | 6.3391 | 136.5567 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 |
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC
|
1,377 | 10.796006 | 10.796006 | 0.182222 | -0.52394 | 0.24773 | 358.563 | 316.227 | 358.30831 | 150 | 0 | 0.302569 | -0.457638 | 0.457638 | 0.302569 | 0.8 | 1.24 | 1.64 | 16.571777 | 10.045073 | 2.096947 | -2.138588 | 2.12494 | -2.25809 | 5.656674 | -0.151501 | 2.595444 | 3.147807 | 281.069615 | 18.589729 | 16.770124 | 16.770124 | 12.201907 | 10.561132 | 10.561132 | 7.085124 | 7.085124 | 4.482238 | 4.482238 | 2.972148 | 2.972148 | -0.61 | 248,980.985944 | 24.39 | 19.711279 | 19.561013 | 155.22094 | 14.580253 | 6.103966 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 90.394418 | 6.420822 | 13.530619 | 13.213764 | 19.37479 | 5.969305 | 0 | 0 | 0 | 109.842944 | 19.820646 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37.000445 | 14.268263 | 0 | 103.738977 | 0 | 0 | 0 | 0 | 55.76 | 6.103966 | 4.794537 | 0 | 19.183069 | 6.606882 | 6.420822 | 90.394418 | 0 | 0 | 6.923737 | 14.580253 | 10.367228 | 0 | 10.796006 | 9.04324 | 0 | -0.375793 | 0 | 18.276173 | 4.393146 | 0 | 0.952381 | 25 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 19 | 0 | 0 | 0 | 0 | 5.4083 | 103.7708 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 |
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C
|
1,378 | 8.946573 | 8.946573 | 0.036944 | -0.165144 | 0.318171 | 330.553 | 288.217 | 330.313395 | 140 | 0 | 0.103415 | -0.393583 | 0.393583 | 0.103415 | 0.695652 | 1.130435 | 1.521739 | 16.530988 | 10.045074 | 2.037912 | -2.117644 | 2.12446 | -2.220629 | 4.523981 | -0.020479 | 2.576745 | 3.024377 | 205.063467 | 17.012379 | 15.861876 | 15.861876 | 11.346065 | 10.061132 | 10.061132 | 6.711394 | 6.711394 | 4.482941 | 4.482941 | 2.808729 | 2.808729 | -0.12 | 112,820.187203 | 22.88 | 19.925704 | 18.062815 | 144.694475 | 14.580253 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90.394418 | 6.420822 | 13.71668 | 13.213764 | 14.580253 | 0 | 0 | 0 | 0 | 102.919206 | 26.930443 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38.140937 | 9.473726 | 0 | 96.81524 | 0 | 0 | 0 | 0 | 38.69 | 0 | 0 | 0 | 12.710848 | 6.606882 | 13.027704 | 83.470681 | 7.109798 | 0 | 6.923737 | 14.580253 | 10.548339 | 0 | 0 | 8.946573 | 0 | 0 | 0 | 19.119847 | 3.610723 | 1.60785 | 1 | 23 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 19 | 0 | 0 | 0 | 0 | 5.4916 | 99.0138 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 |
CCCCCCCCCCCCCCCCOCC(CO)OC
|
1,379 | 12.106984 | 12.106984 | 0.150529 | -4.479461 | 0.273847 | 408.394 | 376.138 | 408.18886 | 158 | 0 | 0.471845 | -0.378644 | 0.471845 | 0.378644 | 0.961538 | 1.5 | 2.038462 | 31.204694 | 10.089464 | 2.298576 | -2.200139 | 2.430232 | -2.279779 | 7.469305 | -0.179825 | 2.54587 | 3.937686 | 381.486806 | 19.891059 | 15.632194 | 16.526621 | 12.199619 | 8.990477 | 10.485922 | 6.058642 | 7.571721 | 3.52844 | 4.554438 | 2.199272 | 2.78382 | -0.18 | 227,114.5277 | 25.82 | 14.825864 | 17.244694 | 153.508014 | 14.367138 | 12.710848 | 0 | 0 | 0 | 13.998996 | 9.047494 | 4.565048 | 13.171245 | 0 | 51.869489 | 6.420822 | 13.71668 | 13.213764 | 41.150925 | 7.822697 | 0 | 0 | 0 | 70.570575 | 33.537325 | 0 | 0 | 0 | 0 | 13.171245 | 0 | 7.822697 | 50.711002 | 23.086269 | 0 | 58.29031 | 0 | 0 | 0 | 0 | 74.22 | 33.316726 | 22.629705 | 0 | 6.606882 | 6.606882 | 26.372262 | 32.104108 | 0 | 0 | 16.184347 | 9.26061 | 66.575656 | 0 | 9.291949 | 0 | 0 | 0 | 0 | 3.451961 | 0.432852 | -3.363529 | 1 | 26 | 1 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 10 | 17 | 0 | 0 | 0 | 0 | 4.8546 | 92.0103 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 |
CCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC
|
1,380 | 12.425652 | 12.425652 | 0.080692 | -0.286296 | 0.668975 | 252.269 | 240.173 | 252.078644 | 94 | 0 | 0.197752 | -0.506868 | 0.506868 | 0.197752 | 0.894737 | 1.473684 | 2.105263 | 16.257277 | 9.815099 | 2.322171 | -2.19816 | 2.355581 | -2.21123 | 6.290113 | 0.097624 | 2.416846 | 2.395811 | 741.899532 | 13.731686 | 10.650462 | 10.650462 | 9.019745 | 6.036556 | 6.036556 | 4.793464 | 4.793464 | 3.7017 | 3.7017 | 2.466552 | 2.466552 | -2.42 | 24,458.476598 | 11.658106 | 3.785177 | 1.445729 | 110.059713 | 5.106527 | 5.749512 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 24.265468 | 31.040744 | 16.690354 | 5.563451 | 14.695602 | 11.56649 | 0 | 0 | 0 | 13.847474 | 0 | 63.712544 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 16.673017 | 0 | 13.847474 | 42.969783 | 30.331835 | 0 | 0 | 0 | 54.37 | 0 | 14.695602 | 0 | 22.879453 | 22.253806 | 5.563451 | 0 | 37.255573 | 6.923737 | 0 | 0 | 0 | 0 | 24.831582 | 10.164932 | 2.632748 | -0.571988 | 8.390332 | 0 | 3.552394 | 0 | 0.125 | 19 | 1 | 3 | 1 | 0 | 1 | 2 | 0 | 2 | 3 | 1 | 3 | 0 | 0 | 0 | 0 | 3 | 2.78444 | 70.8878 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2=C(C(=C1C)O)C(=O)C3=CC=CC=C3C2=O
|
1,381 | 9.747619 | 9.747619 | 0.287361 | 0.287361 | 0.32183 | 162.193 | 148.081 | 162.111676 | 66 | 0 | 0.096191 | -0.319702 | 0.319702 | 0.096191 | 1.636364 | 2.272727 | 2.727273 | 16.624718 | 10.408167 | 2.036624 | -2.18266 | 1.906285 | -2.339083 | 4.445891 | -0.236955 | 2.031631 | 3.348585 | 110.65554 | 8.690234 | 6.818423 | 6.818423 | 5.218744 | 3.399569 | 3.399569 | 2.188341 | 2.188341 | 1.286904 | 1.286904 | 0.636436 | 0.636436 | -0.72 | 245.827353 | 10.28 | 6.020359 | 4.65398 | 65.651825 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 5.207253 | 0 | 5.008913 | 4.907065 | 5.281223 | 20.01325 | 13.592428 | 5.285885 | 5.207253 | 0 | 0 | 15.606924 | 5.285885 | 6.420822 | 27.184857 | 4.907065 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 42.682246 | 0 | 4.907065 | 6.420822 | 5.285885 | 0 | 0 | 0 | 68.17 | 0 | 4.907065 | 0 | 5.281223 | 6.544756 | 12.965578 | 5.008913 | 7.047672 | 7.047672 | 10.602673 | 5.207253 | 0 | 0 | 9.747619 | 15.552535 | 0 | 0 | 0 | 0.846806 | 1.430672 | 3.422369 | 1 | 11 | 2 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 6 | 6 | 0 | 0 | 0 | 0 | -0.1847 | 40.5942 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CNCCCN(C)N(N=O)O
|
1,382 | 11.466142 | 11.466142 | 0.098514 | -0.152695 | 0.767801 | 205.213 | 194.125 | 205.073893 | 78 | 0 | 0.220485 | -0.492636 | 0.492636 | 0.220485 | 1.466667 | 2.266667 | 2.933333 | 16.468346 | 10.021388 | 2.104852 | -2.102558 | 2.251021 | -2.065219 | 5.684797 | 0.277151 | 2.267248 | 2.757476 | 503.880386 | 10.836499 | 8.280218 | 8.280218 | 7.25755 | 4.551662 | 4.551662 | 3.204656 | 3.204656 | 2.339486 | 2.339486 | 1.575033 | 1.575033 | -1.81 | 3,262.570561 | 9.733912 | 3.744478 | 1.592802 | 86.486355 | 14.827369 | 0 | 5.749512 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 23.762553 | 17.454223 | 13.71668 | 9.84339 | 0 | 0 | 4.983979 | 0 | 6.606882 | 7.109798 | 40.3132 | 0 | 16.876415 | 10.165653 | 0 | 5.749512 | 0 | 17.200303 | 6.606882 | 0 | 5.693928 | 29.190482 | 0 | 11.126903 | 0 | 62.32 | 0 | 4.794537 | 0 | 17.785184 | 5.693928 | 11.126903 | 13.176165 | 18.329578 | 0 | 4.983979 | 9.84339 | 4.944546 | 0 | 14.390389 | 9.118322 | 2.116611 | 0.288704 | 4.926806 | 1.694249 | -0.098514 | 1.452222 | 0.181818 | 15 | 2 | 4 | 1 | 1 | 2 | 0 | 0 | 0 | 3 | 2 | 4 | 2 | 0 | 0 | 0 | 2 | 0.9806 | 56.1595 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC2=C(NC=CC2=CC1=O)CO
|
1,383 | 12.302796 | 12.302796 | 0.218903 | -0.521417 | 0.831171 | 355.843 | 337.699 | 355.064507 | 124 | 0 | 0.339481 | -0.49598 | 0.49598 | 0.339481 | 1.391304 | 2.130435 | 2.782609 | 35.495692 | 10.164322 | 2.199473 | -2.177071 | 2.275405 | -2.186434 | 8.036155 | -0.11199 | 2.483839 | 2.175919 | 657.480363 | 16.982763 | 13.142821 | 14.715246 | 10.879918 | 7.16539 | 8.528953 | 5.185047 | 6.697419 | 2.961173 | 4.42308 | 1.955972 | 2.965778 | -1.66 | 112,786.167696 | 17.690087 | 7.745793 | 4.654204 | 143.911763 | 14.790515 | 10.664301 | 0 | 0 | 5.90718 | 5.969305 | 4.794537 | 4.794537 | 0 | 11.761885 | 11.60094 | 38.970313 | 11.44024 | 23.296933 | 19.0628 | 40.926696 | 0 | 0 | 0 | 26.875178 | 17.676524 | 39.449487 | 0 | 0 | 5.316789 | 5.687386 | 0 | 23.362825 | 30.340187 | 14.268263 | 0 | 31.1292 | 28.863403 | 5.022633 | 0 | 0 | 64.63 | 5.969305 | 9.589074 | 0 | 22.597231 | 22.95857 | 5.752854 | 17.828252 | 32.903946 | 0 | 5.316789 | 21.074666 | 10.517733 | 7.481583 | 24.857008 | 3.031042 | 0.692588 | 0.545256 | 4.700061 | -0.249623 | 5.868797 | 0 | 0.375 | 23 | 1 | 5 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 1 | 7 | 4 | 0 | 0 | 0 | 2 | 3.8386 | 91.7432 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
|
1,384 | 11.886221 | 11.886221 | 0.024142 | -0.479128 | 0.390953 | 315.822 | 297.678 | 315.069592 | 110 | 0 | 0.339482 | -0.470264 | 0.470264 | 0.339482 | 1.2 | 1.8 | 2.35 | 35.495692 | 10.172993 | 2.139677 | -2.101499 | 2.23954 | -2.116061 | 7.960548 | 0.037789 | 2.289964 | 2.993308 | 515.140522 | 15.284093 | 11.883888 | 13.534244 | 9.290601 | 6.241015 | 7.066193 | 4.679196 | 5.46897 | 2.078452 | 2.61345 | 1.364402 | 1.885391 | -1.2 | 16,194.622387 | 16.853191 | 7.547431 | 5.426676 | 129.093208 | 9.473726 | 0 | 0 | 5.229777 | 0 | 5.969305 | 0 | 9.786942 | 0 | 0 | 24.229729 | 45.89405 | 0 | 28.481404 | 14.268263 | 41.116198 | 0 | 0 | 4.992405 | 39.902882 | 0 | 28.785186 | 0 | 0 | 0 | 5.687386 | 0 | 24.229729 | 23.407015 | 9.473726 | 0 | 38.052937 | 23.191506 | 5.022633 | 0 | 0 | 47.89 | 5.969305 | 4.794537 | 0 | 23.001162 | 10.71002 | 0 | 0 | 32.046576 | 13.847474 | 17.621194 | 21.074666 | 10.433702 | 10.122692 | 16.040929 | 0.546844 | 0.794494 | -0.479128 | 4.814572 | -0.236699 | 7.295927 | 0 | 0.428571 | 20 | 0 | 4 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 6 | 4 | 0 | 0 | 0 | 1 | 4.2475 | 84.3055 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)C1=C(C=CC(=C1)N=C(OC(C)C)S)Cl
|
1,385 | 11.440762 | 11.440762 | 0.036574 | -3.745303 | 0.780112 | 244.297 | 236.233 | 243.997634 | 80 | 0 | 0.256992 | -0.297159 | 0.297159 | 0.256992 | 1.4 | 2.066667 | 2.666667 | 32.233133 | 10.247554 | 2.112743 | -1.976786 | 2.16707 | -2.117065 | 7.887716 | 0.597677 | 2.410329 | 2.883822 | 681.464961 | 11.215178 | 7.797856 | 9.430849 | 6.892865 | 4.022836 | 6.342553 | 3.100177 | 5.762688 | 2.075558 | 3.842851 | 1.352932 | 2.660901 | -1.18 | 2,388.636047 | 10.341599 | 3.156745 | 1.687824 | 89.951271 | 0 | 0 | 0 | 10.023291 | 4.742486 | 0 | 8.751198 | 13.556771 | 0 | 0 | 0 | 29.731588 | 7.047672 | 15.798408 | 8.417797 | 32.458703 | 0 | 3.956661 | 12.186646 | 4.895483 | 0 | 27.736124 | 0 | 0 | 9.88146 | 0 | 0 | 11.532487 | 12.374458 | 17.070963 | 0 | 0 | 27.889122 | 0 | 10.902925 | 0 | 82.16 | 10.023291 | 13.212334 | 0 | 9.63797 | 10.902925 | 11.532487 | 12.132734 | 17.0707 | 0 | 0 | 5.138974 | 23.650577 | 1.027305 | 11.404187 | 5.354805 | 0.705926 | 0 | 4.278079 | 0 | 0 | -2.004213 | 0.125 | 15 | 2 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 1 | 7 | 1 | 0 | 0 | 0 | 2 | 0.2474 | 58.4392 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1
|
1,386 | 2.339722 | 2.339722 | 1.087527 | 1.087527 | 0.630053 | 173.259 | 158.139 | 173.120449 | 68 | 0 | 0.016571 | -0.302366 | 0.302366 | 0.016571 | 1.153846 | 1.923077 | 2.538462 | 15.082593 | 9.999361 | 2.076754 | -2.214373 | 2.203034 | -2.231215 | 5.658546 | 0.369735 | 2.202475 | 2.187855 | 300.160332 | 9.096012 | 8.032636 | 8.032636 | 6.360173 | 4.79083 | 4.79083 | 3.607631 | 3.607631 | 2.556802 | 2.556802 | 1.685109 | 1.685109 | -1.08 | 1,444.823681 | 8.515232 | 3.753576 | 1.985313 | 79.685455 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.407855 | 24.60505 | 13.089513 | 0 | 0 | 5.573105 | 0 | 4.89991 | 0 | 6.420822 | 20.137185 | 41.971307 | 0 | 0 | 0 | 0 | 0 | 0 | 25.037095 | 0 | 0 | 11.984273 | 36.407855 | 0 | 5.573105 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 24.102134 | 0 | 0 | 48.355437 | 0 | 0 | 0 | 2.339722 | 0 | 2.883611 | 0 | 10.663001 | 3.513241 | 2.268805 | 2.164954 | 0.333333 | 13 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 2.4055 | 56.533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC(=CC1)C2=CC=CC=C2
|
1,387 | 13.18631 | 13.18631 | 0.02251 | -3.800922 | 0.717783 | 400.456 | 380.296 | 400.109293 | 146 | 0 | 0.298711 | -0.491926 | 0.491926 | 0.298711 | 1.107143 | 1.857143 | 2.607143 | 32.233428 | 10.140849 | 2.384165 | -2.241671 | 2.325612 | -2.385964 | 7.887739 | -0.113545 | 3.271657 | 1.576702 | 1,035.816504 | 19.888541 | 15.368496 | 16.184993 | 13.391884 | 9.055147 | 10.49521 | 6.908114 | 8.798668 | 5.188176 | 7.136005 | 3.663623 | 5.36943 | -2.71 | 3,249,370.271347 | 18.643951 | 7.030583 | 3.080423 | 163.113405 | 9.636773 | 12.356394 | 0 | 10.023291 | 11.690425 | 0 | 9.589074 | 8.417797 | 4.305216 | 0 | 18.199101 | 43.173479 | 13.592428 | 22.188162 | 22.743734 | 27.401102 | 0 | 4.305216 | 0 | 23.778968 | 25.09922 | 54.094388 | 0 | 5.749512 | 9.636773 | 5.687386 | 5.749512 | 0 | 50.654589 | 14.817828 | 0 | 23.199632 | 53.42642 | 0 | 0 | 0 | 83.99 | 21.713716 | 18.006871 | 0 | 23.107658 | 24.402476 | 6.420822 | 34.451899 | 0 | 30.331835 | 0 | 4.736863 | 33.564636 | 0 | 25.221722 | 0 | 0.559436 | -0.642393 | 13.245028 | 1.44871 | 0.656104 | -2.303242 | 0.3 | 28 | 0 | 7 | 0 | 2 | 2 | 2 | 0 | 2 | 5 | 0 | 8 | 5 | 0 | 1 | 1 | 4 | 2.0778 | 103.0333 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3COC4=CC=CC=C4)C(=O)C1=O
|
1,388 | 3.784722 | 3.784722 | 1.75 | 1.75 | 0.443216 | 82.106 | 76.058 | 82.053098 | 32 | 0 | 0.094279 | -0.340568 | 0.340568 | 0.094279 | 1.666667 | 2.5 | 2.666667 | 14.981561 | 10.920779 | 1.688301 | -1.762748 | 1.729558 | -1.757539 | 4.698177 | 0.913254 | 1.863826 | 3.049648 | 109.108506 | 4.405777 | 3.626478 | 3.626478 | 2.893847 | 1.813342 | 1.813342 | 1.228153 | 1.228153 | 0.636674 | 0.636674 | 0.325783 | 0.325783 | -0.79 | 33.548875 | 3.401939 | 1.124887 | 0.406543 | 36.435125 | 4.5671 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 0 | 19.441359 | 6.32732 | 0 | 0 | 0 | 9.551078 | 7.047672 | 0 | 0 | 18.721007 | 0 | 0 | 0 | 0 | 0 | 0 | 9.551078 | 7.047672 | 0 | 0 | 18.721007 | 0 | 0 | 0 | 17.82 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.524164 | 17.811615 | 4.983979 | 0 | 1.888889 | 0 | 3.784722 | 0 | 0 | 0 | 0 | 5.388889 | 0 | 1.9375 | 0.25 | 6 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0.4201 | 23.208 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C=CN=C1
|
1,389 | 11.723271 | 11.723271 | 0.134716 | -1.285525 | 0.468467 | 297.271 | 282.151 | 297.107319 | 114 | 0 | 0.350474 | -0.393567 | 0.393567 | 0.350474 | 1.428571 | 2.142857 | 2.761905 | 16.562578 | 10.12844 | 2.43565 | -2.160865 | 2.3104 | -2.328253 | 5.811339 | -0.05108 | 2.993306 | 2.123132 | 740.414554 | 15.309037 | 11.1182 | 11.1182 | 9.951596 | 6.268529 | 6.268529 | 4.891545 | 4.891545 | 3.651373 | 3.651373 | 2.369559 | 2.369559 | -2.01 | 77,014.770916 | 13.949621 | 4.771482 | 1.916519 | 117.582596 | 25.790113 | 29.646463 | 11.875078 | 0 | 0 | 5.689743 | 9.134199 | 9.778516 | 4.983979 | 0 | 0 | 0 | 7.047672 | 12.934202 | 20.056445 | 16.981741 | 0 | 19.102156 | 7.047672 | 24.5398 | 12.340549 | 16.811601 | 0 | 0 | 11.423411 | 5.817863 | 0 | 0 | 59.34052 | 11.784535 | 0 | 6.227901 | 11.121857 | 0 | 11.163878 | 0 | 148.65 | 36.836426 | 15.007592 | 0 | 16.981741 | 0 | 4.5671 | 17.942092 | 0 | 0 | 9.967957 | 15.577058 | 7.846784 | 0 | 19.62237 | 28.87621 | 5.656282 | 0.134716 | 0 | -3.158463 | -0.445745 | 1.467846 | 0.545455 | 21 | 5 | 10 | 0 | 1 | 1 | 0 | 2 | 2 | 10 | 4 | 10 | 2 | 0 | 1 | 1 | 3 | -2.6763 | 70.1908 | 0 | 3 | 3 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=C2C(=NC1=O)N(C=N2)C3C(C(C(O3)CO)O)O)N
|
1,390 | 11.85872 | 11.85872 | 0.094922 | -4.31965 | 0.069596 | 523.736 | 465.272 | 523.400175 | 212 | 0 | 0.267672 | -0.756118 | 0.756118 | 0.267672 | 0.685714 | 1.142857 | 1.571429 | 31.204695 | 10.038572 | 2.164496 | -2.27758 | 2.37808 | -2.373395 | 7.454016 | -0.87 | 2.788115 | 3.48554 | 500.553375 | 26.25502 | 23.77051 | 24.664937 | 16.699619 | 14.21042 | 15.671013 | 10.826061 | 12.236886 | 6.209356 | 7.173457 | 3.789374 | 4.518007 | -0.01 | 18,963,835.424252 | 34.99 | 23.13199 | 26.854431 | 216.995577 | 27.897663 | 19.255605 | 0 | 0 | 7.822697 | 0 | 4.565048 | 0 | 0 | 0 | 103.236062 | 6.420822 | 13.71668 | 34.35678 | 32.462711 | 7.822697 | 0 | 0 | 0 | 115.76085 | 61.225098 | 0 | 0 | 0 | 4.893412 | 0 | 0 | 7.822697 | 71.812095 | 23.086269 | 0 | 109.656883 | 0 | 0 | 0 | 0 | 77.05 | 13.926664 | 9.45846 | 0 | 13.213764 | 24.241551 | 6.420822 | 103.422122 | 0 | 21.143016 | 6.923737 | 18.52122 | 33.261921 | 0 | 11.85872 | 0 | 0 | 0 | 0 | 21.078892 | 3.82198 | 3.117375 | 1 | 35 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 8 | 27 | 0 | 0 | 0 | 0 | 6.4873 | 143.5719 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
|
1,391 | 11.969831 | 11.969831 | 0.034116 | -4.06965 | 0.070052 | 524.744 | 465.272 | 524.407452 | 212 | 0 | 0.471985 | -0.378663 | 0.471985 | 0.378663 | 0.685714 | 1.142857 | 1.571429 | 31.204695 | 10.038572 | 2.241846 | -2.23953 | 2.42718 | -2.370085 | 7.469333 | -0.869966 | 2.788115 | 3.48554 | 500.553375 | 26.25502 | 23.809475 | 24.703902 | 16.699619 | 14.227846 | 15.723291 | 10.847403 | 12.300912 | 6.219417 | 7.203639 | 3.795835 | 4.537391 | -0.01 | 18,963,835.424252 | 34.99 | 23.13199 | 26.854431 | 216.995577 | 18.850168 | 19.255605 | 0 | 0 | 0 | 7.822697 | 9.047494 | 4.565048 | 0 | 0 | 103.236062 | 6.420822 | 13.71668 | 34.35678 | 32.462711 | 7.822697 | 0 | 0 | 0 | 115.76085 | 61.225098 | 0 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 76.705507 | 23.086269 | 0 | 109.656883 | 0 | 0 | 0 | 0 | 74.22 | 13.926664 | 9.45846 | 0 | 13.213764 | 24.241551 | 6.420822 | 96.312324 | 7.109798 | 21.143016 | 6.923737 | 18.52122 | 33.671218 | 0 | 9.791086 | 0 | 0 | 0 | 0 | 21.195593 | 4.031983 | 3.449008 | 1 | 35 | 1 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 8 | 27 | 0 | 0 | 0 | 0 | 7.1193 | 145.7907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC
|
1,392 | 11.629646 | 11.629646 | 0.083345 | -0.767998 | 0.176849 | 398.584 | 356.248 | 398.303224 | 164 | 0 | 0.305416 | -0.461629 | 0.461629 | 0.305416 | 0.857143 | 1.392857 | 1.928571 | 16.586409 | 10.077713 | 2.131208 | -2.138297 | 2.100358 | -2.270614 | 5.690648 | -0.159283 | 2.67374 | 3.387394 | 405.796863 | 20.874186 | 18.125966 | 18.125966 | 13.595754 | 11.184088 | 11.184088 | 7.431317 | 7.431317 | 4.609181 | 4.609181 | 2.95684 | 2.95684 | -1.36 | 975,498.077756 | 26.64 | 20.376207 | 19.402925 | 171.422743 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 70.44235 | 32.104108 | 13.344559 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 109.842944 | 13.213764 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 103.738977 | 12.15204 | 0 | 0 | 0 | 72.83 | 12.073272 | 9.589074 | 0 | 19.183069 | 6.420822 | 25.683286 | 64.711132 | 0 | 0 | 19.075777 | 14.580253 | 9.839084 | 0 | 22.438186 | 9.031422 | 0 | -0.795757 | 0 | 20.073401 | 3.08033 | 0 | 0.826087 | 28 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 19 | 0 | 0 | 0 | 0 | 5.4911 | 113.0508 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C
|
1,393 | 4.233462 | 4.233462 | 0.538102 | 0.538102 | 0.476396 | 235.337 | 226.265 | 235.023789 | 76 | 0 | 0.210947 | -0.33483 | 0.33483 | 0.210947 | 1.333333 | 2.133333 | 2.8 | 32.133579 | 10.311511 | 1.955358 | -2.021416 | 2.15917 | -2.027149 | 7.968465 | 1.359537 | 2.714801 | 2.071338 | 436.955765 | 10.510225 | 7.791341 | 9.502265 | 7.343337 | 4.336469 | 5.663336 | 2.741114 | 4.037737 | 1.650759 | 2.527876 | 1.040259 | 1.840875 | -1.33 | 4,702.03512 | 10.196744 | 4.950279 | 3.071762 | 97.313702 | 5.316789 | 0 | 5.167652 | 5.131558 | 0 | 0 | 0 | 4.983979 | 4.992405 | 23.965575 | 18.199101 | 12.132734 | 17.264293 | 0 | 0 | 39.952172 | 0 | 4.983979 | 4.992405 | 0 | 5.316789 | 41.908742 | 0 | 0 | 5.316789 | 10.818945 | 0 | 23.965575 | 10.15163 | 0 | 0 | 0 | 46.901146 | 0 | 0 | 0 | 37.28 | 0 | 0 | 0 | 0 | 10.29921 | 5.687386 | 11.336786 | 6.196844 | 35.711898 | 27.921961 | 0 | 0 | 5.707773 | 8.231425 | 6.174115 | 0.960932 | 0 | 9.765958 | 1.715352 | 0 | 0 | 0 | 15 | 1 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 2 | 5 | 2 | 0 | 0 | 0 | 2 | 3.1725 | 68.2597 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)NC(=NC2=NC=CS2)S
|
1,394 | 13.117984 | 13.117984 | 0.143849 | -4.615176 | 0.661769 | 446.248 | 435.16 | 444.970744 | 136 | 0 | 0.434699 | -0.232505 | 0.434699 | 0.232505 | 1 | 1.576923 | 2.076923 | 79.918731 | 10.12654 | 2.349214 | -2.084045 | 2.332574 | -2.119603 | 9.102999 | -0.140889 | 3.002355 | 2.16067 | 1,043.839178 | 19.11252 | 12.904533 | 15.307026 | 12.05368 | 7.119994 | 9.459312 | 5.370184 | 7.847283 | 3.549606 | 5.007503 | 2.319747 | 3.09952 | -2.17 | 574,866.952209 | 18.616029 | 6.526114 | 3.814613 | 154.982588 | 0 | 0 | 5.693928 | 10.023291 | 0 | 6.176299 | 0 | 18.238574 | 18.269927 | 0 | 28.062678 | 42.464569 | 10.036171 | 16.276798 | 21.589042 | 25.953235 | 0 | 9.780485 | 5.138974 | 11.071782 | 0 | 64.763951 | 0 | 16.944766 | 5.138974 | 13.171245 | 0 | 15.929944 | 18.198282 | 16.19959 | 0 | 5.693928 | 63.965507 | 0 | 16.944766 | 0 | 77.98 | 21.893518 | 21.589042 | 0 | 16.276798 | 5.563451 | 15.22089 | 24.265468 | 24.265468 | 0 | 21.028626 | 5.138974 | 63.920093 | 3.273765 | -0.143849 | 8.68005 | -0.044756 | 0 | 12.748271 | -4.615176 | 0 | -3.901732 | 0.0625 | 26 | 2 | 5 | 0 | 0 | 0 | 2 | 1 | 3 | 4 | 1 | 10 | 3 | 0 | 0 | 0 | 3 | 3.968 | 93.0752 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br
|
1,395 | 12.271931 | 12.271931 | 0.014928 | -0.588839 | 0.04166 | 659.049 | 584.457 | 658.553625 | 272 | 0 | 0.305693 | -0.461727 | 0.461727 | 0.305693 | 0.510638 | 0.914894 | 1.404255 | 16.582296 | 10.038163 | 2.161158 | -2.167583 | 2.140997 | -2.259176 | 5.699639 | -0.159631 | 3.065249 | 3.757119 | 796.838728 | 34.309215 | 30.782456 | 30.782456 | 23.133759 | 19.694238 | 19.694238 | 12.987645 | 12.987645 | 8.373054 | 8.373054 | 5.389003 | 5.389003 | -2.14 | 10,773,416,305.23774 | 44.86 | 38.309357 | 36.54256 | 290.287834 | 14.580253 | 12.710848 | 0 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 165.188781 | 51.366573 | 25.869347 | 0 | 24.169328 | 11.938611 | 0 | 0 | 0 | 193.313625 | 13.213764 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 187.209658 | 48.608161 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 31.573196 | 19.262465 | 44.945751 | 102.733146 | 0 | 0 | 62.455635 | 9.473726 | 10.842504 | 0 | 24.446003 | 9.346229 | 0 | -0.558326 | 0 | 46.688014 | 4.402243 | 0 | 0.761905 | 47 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 35 | 0 | 0 | 0 | 0 | 12.231 | 200.4918 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CCO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,396 | 12.126523 | 12.126523 | 0.086322 | -0.797172 | 0.042851 | 645.022 | 572.446 | 644.537975 | 266 | 0 | 0.305777 | -0.461629 | 0.461629 | 0.305777 | 0.5 | 0.891304 | 1.369565 | 16.586956 | 10.038182 | 2.154787 | -2.152871 | 2.138733 | -2.280115 | 5.699708 | -0.161084 | 3.057409 | 3.657452 | 781.722393 | 33.602108 | 30.075349 | 30.075349 | 22.633759 | 19.194238 | 19.194238 | 12.657938 | 12.657938 | 8.125614 | 8.125614 | 5.192725 | 5.192725 | -2.14 | 6,761,952,110.806423 | 43.86 | 37.319179 | 34.727811 | 283.922892 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 165.188781 | 51.366573 | 12.841643 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 186.892803 | 13.213764 | 48.608161 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 180.788837 | 48.608161 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 31.573196 | 12.841643 | 44.945751 | 102.733146 | 0 | 0 | 62.455635 | 9.473726 | 10.550698 | 0 | 24.193133 | 9.531814 | 0 | -0.654521 | 0 | 45.985234 | 4.060308 | 0 | 0.756098 | 46 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 34 | 0 | 0 | 0 | 0 | 11.8409 | 195.8748 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
1,397 | 12.13128 | 12.13128 | 0.067481 | -0.772703 | 0.043997 | 621 | 548.424 | 620.537975 | 258 | 0 | 0.305765 | -0.461629 | 0.461629 | 0.305765 | 0.522727 | 0.909091 | 1.386364 | 16.586952 | 10.038182 | 2.156145 | -2.154231 | 2.141952 | -2.28024 | 5.699435 | -0.161117 | 3.024891 | 3.56359 | 671.424126 | 32.187895 | 29.180162 | 29.180162 | 21.633759 | 18.894578 | 18.894578 | 12.657938 | 12.657938 | 8.24795 | 8.24795 | 5.348295 | 5.348295 | -1.62 | 2,555,365,886.088755 | 42.38 | 35.854529 | 33.276577 | 272.572214 | 14.580253 | 6.606882 | 6.103966 | 0 | 0 | 11.938611 | 9.589074 | 0 | 0 | 0 | 160.147166 | 44.945751 | 12.841643 | 6.606882 | 24.169328 | 11.938611 | 0 | 0 | 0 | 199.734446 | 13.213764 | 24.30408 | 0 | 0 | 0 | 0 | 0 | 0 | 36.362868 | 19.0628 | 0 | 193.63048 | 24.30408 | 0 | 0 | 0 | 72.83 | 6.103966 | 14.695602 | 0 | 25.152375 | 12.841643 | 51.366573 | 115.574789 | 0 | 0 | 38.151555 | 9.473726 | 10.580238 | 0 | 24.191757 | 9.530844 | 0 | -0.600832 | 0 | 40.861755 | 4.102903 | 0 | 0.846154 | 44 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 1 | 5 | 34 | 0 | 0 | 0 | 0 | 11.5087 | 186.8288 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC
|
1,398 | 6.076435 | 6.076435 | 0.178581 | -0.178581 | 0.743612 | 281.363 | 262.211 | 281.164046 | 108 | 0 | 0.16397 | -0.382965 | 0.382965 | 0.16397 | 1.047619 | 1.714286 | 2.333333 | 15.344259 | 10.077497 | 2.231118 | -2.191132 | 2.322499 | -2.230216 | 5.978328 | 0.366514 | 2.804123 | 2.351351 | 793.885667 | 15.198306 | 12.752956 | 12.752956 | 9.876029 | 6.944474 | 6.944474 | 6.254772 | 6.254772 | 3.454428 | 3.454428 | 2.355774 | 2.355774 | -2.43 | 64,999.576077 | 13.548364 | 4.54759 | 2.243747 | 123.381293 | 5.733667 | 17.839111 | 5.647177 | 0 | 0 | 0 | 0 | 14.64976 | 5.098682 | 0 | 29.82892 | 27.694949 | 5.563451 | 10.925149 | 0 | 16.851264 | 0 | 19.748442 | 0 | 33.233874 | 5.733667 | 36.15624 | 0 | 11.257379 | 5.733667 | 5.817863 | 0 | 0 | 19.748442 | 5.538925 | 6.923737 | 26.334663 | 30.592788 | 0 | 22.290781 | 0 | 69.62 | 0 | 0 | 0 | 5.538925 | 5.817863 | 22.290781 | 11.890772 | 0 | 4.681803 | 61.928374 | 10.832349 | 1.912266 | 0 | 8.501275 | 5.571499 | 9.732328 | 0.463958 | 8.237717 | 1.486615 | 8.344341 | 0 | 0.3125 | 21 | 2 | 5 | 0 | 0 | 0 | 1 | 2 | 3 | 5 | 1 | 5 | 1 | 0 | 0 | 0 | 3 | 3.13892 | 84.9044 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)C
|
1,399 | 12.794984 | 12.794984 | 0.360122 | -0.411875 | 0.278988 | 523.682 | 482.354 | 523.327088 | 206 | 0 | 0.320323 | -0.496602 | 0.496602 | 0.320323 | 0.973684 | 1.657895 | 2.263158 | 16.475643 | 10.041197 | 2.183874 | -2.211829 | 2.347002 | -2.428332 | 5.964457 | 0.243479 | 2.883571 | 1.902867 | 1,200.778186 | 27.708532 | 23.642991 | 23.642991 | 18.149041 | 13.119628 | 13.119628 | 10.082212 | 10.082212 | 6.030159 | 6.030159 | 4.006772 | 4.006772 | -3.66 | 172,117,059.348612 | 28.904245 | 13.22921 | 8.173431 | 225.10127 | 25.007213 | 17.316886 | 5.647177 | 5.948339 | 0 | 6.031115 | 5.316789 | 14.762494 | 4.983979 | 0 | 13.847474 | 77.009677 | 35.296568 | 14.219595 | 14.268263 | 28.830718 | 0 | 25.168634 | 0 | 52.999254 | 51.032198 | 30.462312 | 0 | 22.625927 | 25.424092 | 16.560739 | 11.499024 | 0 | 71.820506 | 0 | 0 | 47.460329 | 30.462312 | 0 | 22.160304 | 0 | 113.53 | 5.538925 | 4.794537 | 0 | 6.031115 | 34.475854 | 49.970345 | 0 | 26.482806 | 38.970313 | 44.665707 | 14.457704 | 10.907455 | 0 | 29.051366 | 9.871122 | 1.538907 | 2.134097 | 7.08233 | 3.861133 | 14.110885 | 3.192705 | 0.5 | 38 | 3 | 10 | 0 | 0 | 0 | 1 | 2 | 3 | 8 | 3 | 10 | 12 | 0 | 0 | 0 | 3 | 5.1629 | 153.2921 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 |
CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C
|
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