smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1SC(=O)C(CC=C)=C1 | C=CCc1cn(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 156.21 | 42.6304 | 0.3521 | 4 | 1 | 18 | 48.02 |
CC(C)=CC1=CC(N)=CS1 | CC(C)=Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CC1(C)CNC2=NSC=C12 | CC1(C)CNc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCN2 | 154.238 | 43.6297 | 1.8462 | 3 | 1 | 20 | 24.92 |
OC1=CN2CCNC2=C1Cl | Oc1cn2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCN2 | 158.588 | 39.5965 | 1.2726 | 3 | 2 | 17 | 37.19 |
CC(C)(C)CNS(N)(=O)=O | CC(C)(C)CNS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 166.246 | 40.5649 | -0.1744 | 2 | 2 | 24 | 72.19 |
|
ClC1=CC(=O)NC=CC1=N | N=c1cc[nH]c(=O)cc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cc[nH]c(=O)cc1 | 156.572 | 37.9274 | 0.50777 | 2 | 2 | 15 | 56.71 |
NC=CS(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)C=CN | false | CCCC(C)(C)C(C)CC | 161.182 | 37.4512 | -0.4563 | 4 | 1 | 17 | 77.23 |
|
CN1CC(CS1(=O)=O)C#C | C#CC1CN(C)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 159.21 | 38.7398 | -0.489 | 2 | 0 | 19 | 37.38 |
COC(C)CN(N)C(N)=S | COC(C)CN(N)C(N)=S | true | CCC(C)CC(C)C(C)C | 163.246 | 44.1498 | -0.5594 | 3 | 2 | 23 | 64.51 |
|
C=C1NS(=O)(=O)CC11CC1 | C=C1NS(=O)(=O)CC12CC2 | false | CC1CC(C)(C)CC12CC2 | C=C1NS(=O)(=O)CC12CC2 | 159.21 | 37.7295 | 0.2133 | 2 | 1 | 19 | 46.17 |
O=C1C2CS(=O)(=O)CC1O2 | O=C1C2CS(=O)(=O)CC1O2 | true | CC1C2CC1CC(C)(C)C2 | O=C1C2CS(=O)(=O)CC1O2 | 162.166 | 32.3218 | -1.2487 | 4 | 0 | 16 | 60.44 |
CCC(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=C)CC | false | CCC(CC)C(C)(C)CC | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 |
|
O=S1(=O)CN=C(NO1)C#C | C#CC1=NCS(=O)(=O)ON1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNO1 | 160.154 | 34.2755 | -1.1598 | 5 | 1 | 14 | 67.76 |
NC1=C2C(Cl)=COC2=CO1 | Nc1occ2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cocc2o1 | 157.556 | 37.9024 | 2.2614 | 3 | 1 | 14 | 52.3 |
CCOC1=CNC(=S)NC1 | CCOC1=CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NC=CCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CC1=NSN=C1C(C)(C)O | Cc1nsnc1C(C)(C)O | false | CC1CCCC1C(C)(C)C | c1cnsn1 | 158.226 | 39.8908 | 1.07392 | 4 | 1 | 20 | 46.01 |
NCC1C2CNS(=O)(=O)C12 | NCC1C2CNS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 162.214 | 36.7449 | -1.5073 | 3 | 2 | 20 | 72.19 |
CCC(O)C1=C(Cl)C=CO1 | CCC(O)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 160.6 | 38.9688 | 2.3764 | 2 | 1 | 19 | 33.37 |
CN1NC2CC2(N)S1(=O)=O | CN1NC2CC2(N)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NNC2CC21 | 163.202 | 35.1419 | -1.8065 | 4 | 2 | 19 | 75.43 |
CC1(CO1)C1=C(Cl)C=CS1 | CC1(c2sccc2Cl)CO1 | false | CC1CCCC1C1(C)CC1 | c1csc(C2CO2)c1 | 174.652 | 42.633 | 2.6469 | 2 | 0 | 17 | 12.53 |
NN=C1ON2C=CSC2=C1 | NN=c1cc2sccn2o1 | false | CCC1CC2CCCC2C1 | N=c1cc2sccn2o1 | 155.182 | 37.2904 | 0.3682 | 5 | 1 | 15 | 55.93 |
CC1(C)CS(=O)(=O)C1C#C | C#CC1C(C)(C)CS1(=O)=O | false | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
CC1N(C=C)C=NS1(=O)=O | C=CN1C=NS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CNC=N1 | 160.198 | 38.9098 | 0.1496 | 3 | 0 | 18 | 49.74 |
OCC1=CC(=C)OS1(=O)=O | C=C1C=C(CO)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)O1 | 162.166 | 34.3136 | -0.2637 | 4 | 1 | 16 | 63.6 |
CS(=O)(=O)C(C=C)=CCO | C=CC(=CCO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.2096 | 0.0932 | 3 | 1 | 20 | 54.37 |
|
CC1=NCCCS(=O)(=O)N1 | CC1=NCCCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCN=CN1 | 162.214 | 39.5155 | -0.2721 | 3 | 1 | 20 | 58.53 |
CCC1=C(Cl)C(NC)=CO1 | CCc1occ(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
CNC1=CSC(COC)=N1 | CNc1csc(COC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.3737 | 1.3312 | 4 | 1 | 20 | 34.15 |
C=C1OCC2CN2S1(=O)=O | C=C1OCC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1OCC2CN2S1(=O)=O | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.38 |
NC1CC(=C)NS(=O)(=O)C1 | C=C1CC(N)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CCCS(=O)(=O)N1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CCC1=NSN(C=O)C1=N | CCc1nsn(C=O)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 157.198 | 37.4852 | 0.02477 | 5 | 1 | 17 | 58.74 |
C1CC2OC1C1=C2C=NS1 | c1nsc2c1C1CCC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1nsc2c1C1CCC2O1 | 153.206 | 37.915 | 2.0493 | 3 | 0 | 17 | 22.12 |
C=CCC1=CCS(=O)(=O)O1 | C=CCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CNC(=O)S(=O)(=O)N(C)C | CNC(=O)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 166.202 | 37.0625 | -0.7828 | 3 | 1 | 20 | 66.48 |
|
CN1C=CC(=NO)S1(=O)=O | CN1C=CC(=NO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1C=CNS1(=O)=O | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CNCCC1=C(N)N=CS1 | CNCCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 157.242 | 44.1571 | 0.4872 | 4 | 2 | 21 | 50.94 |
CCCN1N=C(N)SC1=O | CCCn1nc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ncs1 | 159.214 | 41.0774 | 0.297 | 5 | 1 | 19 | 60.91 |
ON=C1N=CC=C(Cl)C=N1 | ON=c1nccc(Cl)cn1 | false | CCC1CCCC(C)CC1 | N=c1nccccn1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
CC1(C)OCC2=C1N=NS2 | CC1(C)OCc2snnc21 | false | CC1(C)CCC2CCCC21 | C1OCc2snnc21 | 156.21 | 37.724 | 1.3034 | 4 | 0 | 18 | 35.01 |
CC1=CC(=NO1)S(C)(=O)=O | Cc1cc(S(C)(=O)=O)no1 | false | CC1CCC(C(C)(C)C)C1 | c1cnoc1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
CN1SC(=O)C2=C1NC=C2 | Cn1sc(=O)c2cc[nH]c21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2[nH]ccc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CCCC1=C(C)C=C(O)S1 | CCCc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CS(=O)(=O)NC1=CNN=C1 | CS(=O)(=O)Nc1cn[nH]c1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]c1 | 161.186 | 37.0542 | -0.2188 | 3 | 2 | 17 | 74.85 |
CC1C(N1C)S(=O)(=O)NN | CC1C(S(=O)(=O)NN)N1C | false | CCC(C)(C)C1C(C)C1C | C1CN1 | 165.218 | 37.2559 | -1.5605 | 4 | 2 | 21 | 75.2 |
CC1=CN(C=CO1)C(N)=S | CC1=CN(C(N)=S)C=CO1 | false | CC1CCCC(C(C)C)C1 | C1=COC=CN1 | 156.21 | 42.6064 | 0.8947 | 2 | 1 | 18 | 38.49 |
CC1OCC2=CSC(N)=C12 | CC1OCc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1COC2 | 155.222 | 41.9354 | 1.9215 | 3 | 1 | 19 | 35.25 |
COC(C)C1=CC(C)=NS1 | COC(C)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
C=CC1=NSN=C1C1CC1 | C=Cc1nsnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CC1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CCN(NCC=C)C(N)=S | C=CCNN(CC)C(N)=S | false | CCCCC(CC)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 |
|
OC12CC1S(=O)(=O)C1NC21 | O=S1(=O)C2NC2C2(O)CC21 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2CC2C2NC21 | 161.182 | 32.9863 | -1.7839 | 4 | 2 | 17 | 76.31 |
CNCC1=C(C)NC(=O)S1 | CNCc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 42.4404 | 0.46422 | 3 | 2 | 20 | 44.89 |
CN1C=C(CS1(=O)=O)C#N | CN1C=C(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 158.182 | 35.2458 | -0.33092 | 3 | 0 | 16 | 61.17 |
ON=CC1=C(C=NS1)C#C | C#Cc1cnsc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 39.4295 | 0.9325 | 4 | 1 | 14 | 45.48 |
C=C(NS(=O)(=O)C#C)C=O | C#CS(=O)(=O)NC(=C)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 |
|
CON(C)S(=O)(=O)C1CC1 | CON(C)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
NN=CC(O)C1=CSC=N1 | NN=CC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7532 | 0.121 | 5 | 2 | 17 | 71.5 |
CN=C1SC(C)=C2CCN12 | CN=c1sc(C)c2n1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 154.238 | 42.237 | 0.94462 | 3 | 0 | 20 | 17.29 |
C=COC1=NC(C=O)=CS1 | C=COc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
ClC1=COC(NCC#C)=C1 | C#CCNc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 155.584 | 41.0407 | 1.9781 | 2 | 1 | 16 | 25.17 |
C=CN1CCN(C=O)C1=S | C=CN1CCN(C=O)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 156.21 | 42.271 | 0.1888 | 2 | 0 | 18 | 23.55 |
C=CC1=C2C=CSC2=CO1 | C=Cc1occ2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
OC1COC2CC1S2(=O)=O | O=S1(=O)C2CC1C(O)CO2 | false | CC1CCC2CC1C2(C)C | O=S1(=O)C2CCOC1C2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CS(=O)(=O)C#CCNN=C | C=NNCC#CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 40.1715 | -0.8029 | 4 | 1 | 18 | 58.53 |
|
CC=CC(=C)C1=NC=CS1 | C=C(C=CC)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC(=CC#C)C1=NSN=N1 | C#CC=C(C)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
CC1=C2C(OC2=NS1)C=O | Cc1snc2c1C(C=O)O2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CO2 | 155.178 | 36.284 | 1.08392 | 4 | 0 | 15 | 39.19 |
COC(=C)C1CS(=O)(=O)N1 | C=C(OC)C1CS(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
OC1=CSC2=C1NOC=C2 | Oc1csc2c1NOC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2NO1 | 155.178 | 39.7255 | 1.7815 | 4 | 2 | 15 | 41.49 |
CC(=O)CC1=C(O)C=NS1 | CC(=O)Cc1sncc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
CNC(=S)N(N)CCCO | CNC(=S)N(N)CCCO | true | CCCCC(C)C(C)CC | 163.246 | 44.2539 | -0.9512 | 3 | 3 | 23 | 61.52 |
|
CS(=O)(=O)C(=C)C(O)C=O | C=C(C(O)C=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 36.0546 | -0.8955 | 4 | 1 | 18 | 71.44 |
|
NS(=O)(=O)NC1CC(=O)C1 | NS(=O)(=O)NC1CC(=O)C1 | true | CC1CC(CC(C)(C)C)C1 | O=C1CCC1 | 164.186 | 34.2719 | -1.489 | 3 | 2 | 18 | 89.26 |
OCC1=CCNNC(=S)N1 | OCC1=CCNNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCNN1 | 159.214 | 42.0409 | -1.1551 | 3 | 4 | 19 | 56.32 |
CC1=CC2=C(N=NS2)C1=C | C=C1C(C)=Cc2snnc21 | false | CC1CC2CCCC2C1C | C=C1C=Cc2snnc21 | 150.206 | 42.594 | 1.9682 | 3 | 0 | 16 | 25.78 |
NC(=S)N1C=CN=C1C=O | NC(=S)n1ccnc1C=O | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 155.182 | 39.7979 | -0.2127 | 4 | 1 | 15 | 60.91 |
CNC(=S)N(N)CCC=C | C=CCCN(N)C(=S)NC | false | CCCCC(C)C(C)CC | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 |
|
CS(=O)(=O)N(CCN)N=C | C=NN(CCN)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.218 | 40.1532 | -1.1777 | 4 | 1 | 21 | 75.76 |
|
CCNNC1=NSC(O)=C1 | CCNNc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 159.214 | 41.0782 | 0.7851 | 5 | 3 | 19 | 57.18 |
CNC(=S)N(C)C(=C)C#C | C#CC(=C)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 154.238 | 47.3937 | 0.5694 | 1 | 1 | 20 | 15.27 |
|
CC(=C)CC1=CSC(=O)S1 | C=C(C)Cc1csc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1sccs1 | 172.274 | 46.984 | 2.2884 | 3 | 0 | 18 | 17.07 |
CC(CN)=CC1=CSN=C1 | CC(=Cc1cnsc1)CN | false | CCC(C)CC1CCCC1 | c1cnsc1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CC1=CN2N=CC(Cl)=C2C1 | CC1=Cn2ncc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cn2nccc2C1 | 154.6 | 40.888 | 1.9534 | 2 | 0 | 17 | 17.82 |
ON1CC2=C(C=CS2)N=C1 | ON1C=Nc2ccsc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2ccsc2CN1 | 154.194 | 39.8005 | 1.6127 | 4 | 1 | 16 | 35.83 |
COCC1=NC=NS1(=O)=O | COCC1=NC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 162.17 | 36.7228 | -0.597 | 4 | 0 | 16 | 68.09 |
CC(C)(N)C1=CC=C(N)S1 | CC(C)(N)c1ccc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 156.254 | 45.9448 | 1.5241 | 3 | 2 | 22 | 52.04 |
CC=C(NS(N)(=O)=O)C#C | C#CC(=CC)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.198 | 38.8329 | -0.6835 | 2 | 2 | 18 | 72.19 |
|
CC1=CCC(=C)OS1(=O)=O | C=C1CC=C(C)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CC=CS(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CCN1CCC2=C1SC=N2 | CCN1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
C=CC1CC(=C)NS1(=O)=O | C=CC1CC(=C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)N1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
CCN(C)C(=S)NC=CC | CC=CNC(=S)N(C)CC | false | CCCCC(C)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 |
|
ON1CC=CCNS1(=O)=O | O=S1(=O)NCC=CCN1O | false | CC1CCCCCC1(C)C | O=S1(=O)NCC=CCN1 | 164.186 | 34.555 | -0.9182 | 3 | 2 | 18 | 69.64 |
CN1N2CC2C(=O)NC1=S | CN1C(=S)NC(=O)C2CN21 | false | CC1CC(C)C2CC2C1C | O=C1NC(=S)NN2CC12 | 157.198 | 38.9977 | -1.0679 | 3 | 1 | 17 | 35.35 |
CC(C)(C)C(=C)NC(N)=S | C=C(NC(N)=S)C(C)(C)C | false | CC(C)CC(C)C(C)(C)C | 158.27 | 48.5161 | 1.3794 | 1 | 2 | 24 | 38.05 |
|
CS(=O)(=O)C1=CCC(=O)O1 | CS(=O)(=O)C1=CCC(=O)O1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
C1ON=CCC2=NSC=C12 | C1=NOCc2csnc2C1 | false | C1CCC2CCCC2CC1 | C1=NOCc2csnc2C1 | 154.194 | 39.099 | 1.2016 | 4 | 0 | 16 | 34.48 |
OC1(COC1)C1=CC=CS1 | OC1(c2cccs2)COC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2COC2)c1 | 156.206 | 39.0348 | 0.9659 | 3 | 1 | 18 | 29.46 |
CC1C(O)C2CC2S1(=O)=O | CC1C(O)C2CC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CC21 | 162.21 | 36.2836 | -0.4473 | 3 | 1 | 20 | 54.37 |
CC1=COC(ON=C)=C1Cl | C=NOc1occ(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 38.632 | 2.23582 | 3 | 0 | 16 | 34.73 |
C(C1CCN1)C1=CSN=N1 | c1snnc1CC1CCN1 | false | C1CCC(CC2CCC2)C1 | c1snnc1CC1CCN1 | 155.226 | 40.0207 | 0.4425 | 4 | 1 | 19 | 37.81 |
CC1=CC=C(C1)S(O)(=O)=O | CC1=CC=C(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
Subsets and Splits