Dataset Viewer
molecule_index
stringlengths 9
9
| smiles
stringlengths 7
106
| formula
stringlengths 4
18
| ir_image
imagewidth (px) 850
850
| mass_image
imagewidth (px) 850
863
| h-nmr_image
imagewidth (px) 856
882
| c-nmr_image
imagewidth (px) 846
872
| hsqc_image
imagewidth (px) 860
860
|
|---|---|---|---|---|---|---|---|
MOL_00001
|
Cc1ccc(C2CCCN(C(=O)OCc3ccccc3)C2)cc1N
|
C20H24N2O2
| |||||
MOL_00002
|
CCOC(=O)c1c(C)c[nH]c1CC(=O)NCC1(O)CCN(C)CC1
|
C17H27N3O4
| |||||
MOL_00003
|
CC(=O)c1cc(C#N)ccc1O
|
C9H7NO2
| |||||
MOL_00004
|
Cn1nc(C2CC2)cc1NC(=O)Nc1cccc(C#Cc2cnc(N)nc2)c1
|
C20H19N7O
| |||||
MOL_00005
|
O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3
|
C23H23NO2
| |||||
MOL_00006
|
CCOC(=O)C(C(=O)OCC)C(C)(C)c1ccccc1
|
C16H22O4
| |||||
MOL_00007
|
CCC(O)[C@@H](CC)NC(c1ccccc1)(c1ccccc1)c1ccccc1
|
C25H29NO
| |||||
MOL_00008
|
O=C(O)C1CC(c2ccc(OC(F)(F)F)cc2)CN(C(=O)N2CCSCC2)C1
|
C18H21F3N2O4S
| |||||
MOL_00009
|
O=C(CF)c1cccc(Br)c1F
|
C8H5BrF2O
| |||||
MOL_00010
|
CC1=NN(C)S(=O)(=O)c2c1cc(C)c(Cl)c2Cl
|
C10H10Cl2N2O2S
| |||||
MOL_00011
|
O=C(Nc1cccc2c1C(=O)N(Cc1cccc(CO)c1)C2=O)c1ccc(Cl)s1
|
C21H15ClN2O4S
| |||||
MOL_00012
|
CC(F)(F)c1ccc(C2CCCN3CCS(=O)(=O)N=C23)cc1
|
C15H18F2N2O2S
| |||||
MOL_00013
|
CC(=O)Oc1ccccc1C(=O)OCCSSCCO
|
C13H16O5S2
| |||||
MOL_00014
|
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC(C)(C)C)c1
|
C15H18O6
| |||||
MOL_00015
|
Cc1cc(-n2nc(C)c(C=O)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
|
C25H26N6O3
| |||||
MOL_00016
|
COCOc1ccccc1-c1cc(-c2cccc(C(=O)OC)c2)c(C#N)c(N)n1
|
C22H19N3O4
| |||||
MOL_00017
|
Cc1ccc2oc(C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C3CCCCC3)c(C)c2c1
|
C27H32N2O4
| |||||
MOL_00018
|
O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
|
C16H10ClNO2
| |||||
MOL_00019
|
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(C)(C)C(=O)N2
|
C17H17ClN2OS
| |||||
MOL_00020
|
CS(=O)(=O)Cn1ccc([N+](=O)[O-])n1
|
C5H7N3O4S
| |||||
MOL_00021
|
COCCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(COS(C)(=O)=O)nc3)n2)n1
|
C21H22N8O5S
| |||||
MOL_00022
|
CN(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
|
C10H20N2O4
| |||||
MOL_00023
|
CCOC(=O)C(C)(C)c1ccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)(C)C)cc2)cc1
|
C27H32N2O5
| |||||
MOL_00024
|
CC1CN([C@H](C)c2ccccc2)C[C@@]1(CF)NC(=O)OC(C)(C)C
|
C19H29FN2O2
| |||||
MOL_00025
|
CCOC(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
|
C17H17ClN2O4
| |||||
MOL_00026
|
Cc1cc(F)ccc1-c1cnc2nc(COc3ccc(F)cn3)cn2c1
|
C19H14F2N4O
| |||||
MOL_00027
|
CCCCC(=O)CC(=NOC)C(=O)OCC
|
C11H19NO4
| |||||
MOL_00028
|
CCOC(=O)C1CC(=O)NC1C
|
C8H13NO3
| |||||
MOL_00029
|
CC(=O)O[C@H]1CC[C@H](c2ncc3c(Cl)nccn32)CC1
|
C14H16ClN3O2
| |||||
MOL_00030
|
CCOC(=O)c1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
|
C21H18BrF2N3O4
| |||||
MOL_00031
|
CC1(C)CCC(C)(C)c2cc(C(=O)c3cccc(I)c3)ccc21
|
C21H23IO
| |||||
MOL_00032
|
CCOC(=O)C1CCCCN1C(=O)Nc1ccc(Cl)c2c1CC(C)O2
|
C18H23ClN2O4
| |||||
MOL_00033
|
Cc1c(C(=O)CC2CC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
|
C31H45NO
| |||||
MOL_00034
|
CC(C)(C)OC(=O)N1CCC[C@@H](Oc2cc(F)ccc2N)C1
|
C16H23FN2O3
| |||||
MOL_00035
|
CSc1ccc(CN2CCC(CNC(=O)CN)CC2)cc1
|
C16H25N3OS
| |||||
MOL_00036
|
C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)c(Br)c2n1C1CC1
|
C17H21BrFN3O2
| |||||
MOL_00037
|
CN1C(=NC(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21
|
C18H17ClN2O
| |||||
MOL_00038
|
Cc1cn(Cc2ccccc2C(F)(F)F)c(=O)n1C1CC1
|
C15H15F3N2O
| |||||
MOL_00039
|
Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
|
C24H21F2N5O
| |||||
MOL_00040
|
OCc1ccc(-n2cc(C(F)(F)F)cn2)cc1
|
C11H9F3N2O
| |||||
MOL_00041
|
COC(=O)CC(C)(C)CC(=O)O
|
C8H14O4
| |||||
MOL_00042
|
CN(C)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1
|
C18H15F3N6S
| |||||
MOL_00043
|
COc1cc(C)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
|
C23H24ClNO3
| |||||
MOL_00044
|
Cc1cc(C)c(Cc2nn(C(C)(C)C)cc2C(=O)O)c(C)c1
|
C18H24N2O2
| |||||
MOL_00045
|
CCCCCCCCCCCCCCCC(=O)C(Cl)C(=O)OC
|
C19H35ClO3
| |||||
MOL_00046
|
COC(=O)[C@@H]1CC[C@@H](C(=O)c2ccncc2F)CC1
|
C14H16FNO3
| |||||
MOL_00047
|
C[C@H](Oc1cc(C(=O)NC(C(=O)N(C)C)C(C)(C)C)ncc1C1CC1)C(F)(F)F
|
C20H28F3N3O3
| |||||
MOL_00048
|
COC(=O)CC1CCN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)CC1
|
C21H27N3O3
| |||||
MOL_00049
|
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
|
C21H23N7O2S
| |||||
MOL_00050
|
Cn1nc(Cl)n(-c2cccnc2Oc2cccc(Oc3ccccc3)c2)c1=O
|
C20H15ClN4O3
| |||||
MOL_00051
|
CN(C)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)c(N)c1
|
C17H18N4O2S
| |||||
MOL_00052
|
O=C(O)c1csc(COc2ccc(-c3cccc4cnccc34)cc2)n1
|
C20H14N2O3S
| |||||
MOL_00053
|
COc1cc(OCC(F)(F)C(F)(F)F)n(-c2cc(S(=O)CC(F)(F)F)c(C)cc2F)n1
|
C16H13F9N2O3S
| |||||
MOL_00054
|
O=C(O)c1ccc(NCCN2CCOCC2)cc1
|
C13H18N2O3
| |||||
MOL_00055
|
CCN1CCN(c2ccc(-n3cnc4cnc5ccc(Br)cc5c43)cc2F)CC1=O
|
C22H19BrFN5O
| |||||
MOL_00056
|
FC(F)Oc1ccc(C2=NN(C(=S)Nc3ccc(Cl)cc3)CC2c2ccccc2)cc1
|
C23H18ClF2N3OS
| |||||
MOL_00057
|
O=C1C(=S(=O)=O)C(C2CCCCC2)C(=O)N1c1ccccc1
|
C16H17NO4S
| |||||
MOL_00058
|
Cn1nnc2ccc(C(Cl)c3ccc(C4=NC(C)(C)CO4)cc3)cc21
|
C19H19ClN4O
| |||||
MOL_00059
|
CC(C)OC(=O)C(C(=O)OC(=O)C(C)(C)C)=C1SC=CS1
|
C14H18O5S2
| |||||
MOL_00060
|
CCCOC(=O)C=Nc1cc(Cl)ccc1C(=O)O
|
C12H12ClNO4
| |||||
MOL_00061
|
N#Cc1ccc(N=Nc2ccc(O)cc2)c(C#N)c1
|
C14H8N4O
| |||||
MOL_00062
|
Cc1ccc2c(c1)c1c(n2CC(CC(=O)N(C)C)c2ccncc2)CCN(C)C1
|
C24H30N4O
| |||||
MOL_00063
|
C[C@@H]1CN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CCN1
|
C17H18FN5
| |||||
MOL_00064
|
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(-c2ccsc2)c2ncnn12
|
C26H21N5OS
| |||||
MOL_00065
|
COc1ccc(CCN(C)CCOc2ccc(N)cc2Br)cc1OC
|
C19H25BrN2O3
| |||||
MOL_00066
|
CCCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCCCC1=O
|
C17H23NO4S
| |||||
MOL_00067
|
N#CC(NC1CCN(Cc2ccccc2)CC1)c1ccncc1
|
C19H22N4
| |||||
MOL_00068
|
CCc1cc2c(c(-c3ccccc3)c1)OC(CN=[N+]=[N-])C2
|
C17H17N3O
| |||||
MOL_00069
|
CC1CN[C@@H]([C@@H](C)O)CO1
|
C7H15NO2
| |||||
MOL_00070
|
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
|
C10H12F3N3O4
| |||||
MOL_00071
|
N#CC1c2ccccc2CCN1c1ccccc1
|
C16H14N2
| |||||
MOL_00072
|
CC(C)(C)N1NC(C(=O)O)C(=O)C1=O
|
C8H12N2O4
| |||||
MOL_00073
|
C=CCCC(C)C[C@@H](COC)C(NC(=O)OC(C)(C)C)C(=O)OCC
|
C19H35NO5
| |||||
MOL_00074
|
NC(=O)Cc1ccc(OC[C@@H]2CO2)cc1
|
C11H13NO3
| |||||
MOL_00075
|
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C2CCC2)CC1
|
C19H22ClN3O3S
| |||||
MOL_00076
|
CC(C)(C)OC(=O)Nc1ccc2ccc(C#N)cc2c1Br
|
C16H15BrN2O2
| |||||
MOL_00077
|
Cc1cc(Cc2ccccc2)c(CNC(=O)c2cccc3c2cnn3C(C)C)c(=O)[nH]1
|
C25H26N4O2
| |||||
MOL_00078
|
O=C(O)CN1C(=O)C2(NC(=O)NC2=O)c2ccccc21
|
C12H9N3O5
| |||||
MOL_00079
|
COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC
|
C22H24N4O3
| |||||
MOL_00080
|
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2F)C1
|
C19H28ClFN2O3
| |||||
MOL_00081
|
O=C(O)/C=C\c1ccccc1
|
C9H8O2
| |||||
MOL_00082
|
O=C(Cl)Cc1ccc(N2C(=O)C=CC2=O)cc1
|
C12H8ClNO3
| |||||
MOL_00083
|
CCOC(=O)CNC(=O)c1c(O)n(Cc2cccc(C#N)c2)c(=O)n(Cc2ccccc2)c1=O
|
C24H22N4O6
| |||||
MOL_00084
|
C[C@H](c1ccccc1)N1CCC(CC#N)C1
|
C14H18N2
| |||||
MOL_00085
|
CC(C)c1cccc2c1C(=O)N(CCl)S2(=O)=O
|
C11H12ClNO3S
| |||||
MOL_00086
|
CC(C)(C)OC(=O)Nc1ccc(CCCCF)c(C(F)(F)F)c1
|
C16H21F4NO2
| |||||
MOL_00087
|
Cc1cc2c(cc1C)C1(NC(=O)c3ccc4ncccc4c3)C(=O)c3c(N)cccc3C1(O)O2
|
C27H21N3O4
| |||||
MOL_00088
|
CCCc1cc(NN)nc(SCc2ccccc2)n1
|
C14H18N4S
| |||||
MOL_00089
|
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc4c(c3)OC[C@@H](CO)O4)cc12
|
C18H14ClNO5
| |||||
MOL_00090
|
NC(=O)c1cccc2ncoc12
|
C8H6N2O2
| |||||
MOL_00091
|
N#Cc1c(C2CC2)cc(OS(=O)(=O)C(F)(F)F)nc1SCC(N)=O
|
C12H10F3N3O4S2
| |||||
MOL_00092
|
COc1ccc(CNc2cccc(Cl)c2C(O)c2cccc(OC)c2OC)c(OC)c1
|
C24H26ClNO5
| |||||
MOL_00093
|
Cc1ccccc1-c1noc(-c2nnn(-c3ccccc3F)c2-c2ccncc2)n1
|
C22H15FN6O
| |||||
MOL_00094
|
COC(=O)c1ccnc2c(N)cccc12
|
C11H10N2O2
| |||||
MOL_00095
|
Nc1ccc2c(C(F)(F)F)nc(C(F)(F)F)nc2n1
|
C9H4F6N4
| |||||
MOL_00096
|
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
|
C23H37N5O5
| |||||
MOL_00097
|
O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1cc(Cl)c(Cl)s1
|
C13H7Cl3N2O2S3
| |||||
MOL_00098
|
CCOC(=O)C1CCc2c(C)c(OCOC)c(C)c(C)c2O1
|
C17H24O5
| |||||
MOL_00099
|
CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1CO
|
C13H23NO3
| |||||
MOL_00100
|
OCc1ccc2c(c1)CC(C(F)(F)F)O2
|
C10H9F3O2
|
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