molecule_index
stringlengths 8
8
| smiles
stringlengths 9
86
| formula
stringlengths 5
15
| 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
863
| hsqc_image
imagewidth (px) 860
860
|
|---|---|---|---|---|---|---|---|
MOL_0001
|
COc1nc2ccccc2cc1C(=O)O
|
C11H9NO3
| |||||
MOL_0002
|
CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C
|
C25H24FNO6
| |||||
MOL_0003
|
CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CC2CC2)c(=O)c2ccc(Br)cc12
|
C26H25BrN2O4
| |||||
MOL_0004
|
CCCCNC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
|
C10H21NO5
| |||||
MOL_0005
|
O=C(NCC1CC1)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C1CC1
|
C25H28N8O2
| |||||
MOL_0006
|
COc1cc2c(Oc3ccc4cc(C)[nH]c4c3)ncnc2cc1OCCCN1CCOCC1
|
C25H28N4O4
| |||||
MOL_0007
|
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)CCC=Cc1ccc(OCc2ccccc2)cc1
|
C29H35NO4
| |||||
MOL_0008
|
CNCCC(CC1CCCCC1)Oc1cccc2sccc12
|
C19H27NOS
| |||||
MOL_0009
|
CN(C)/C=C/C(=O)c1sccc1NC(=O)Cc1cccc2ccccc12
|
C21H20N2O2S
| |||||
MOL_0010
|
CC1(C)OC(=O)C(=CC(=O)N(Cc2ccc(F)cc2)c2ccc(Cl)cc2)O1
|
C20H17ClFNO4
| |||||
MOL_0011
|
OCC/C(=C(/c1ccccc1)c1ccc(OCCOCc2ccccc2)cc1)c1ccccc1
|
C31H30O3
| |||||
MOL_0012
|
C/C=C(/C(=O)O)c1nsc(NC(=O)OC(C)(C)C)n1
|
C11H15N3O4S
| |||||
MOL_0013
|
C#Cc1cc(C(=O)Oc2ccc(CC(=O)OCC)cc2)cc2c1OC(C)(C)CC2(C)C
|
C26H28O5
| |||||
MOL_0014
|
Cc1cccc2c(=O)c3cccc(C)c3oc12
|
C15H12O2
| |||||
MOL_0015
|
CN(CC1CCCCN1)[C@@H]1CC[C@@H](O)CC1
|
C13H26N2O
| |||||
MOL_0016
|
C=Cc1c(Cl)cnc2ccc3c(c12)OCCO3
|
C13H10ClNO2
| |||||
MOL_0017
|
O=c1ssc(N2CCc3ccccc3CC2)c1Cl
|
C13H12ClNOS2
| |||||
MOL_0018
|
CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1
|
C21H25ClO3
| |||||
MOL_0019
|
CC#Cc1cc(C=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
|
C13H15NO5
| |||||
MOL_0020
|
Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1
|
C21H26F2N4O2S
| |||||
MOL_0021
|
CC(C)(C)OC(=O)N1CCN2C(=O)c3c(Cl)cccc3OCC2C1
|
C17H21ClN2O4
| |||||
MOL_0022
|
CCOC(=O)[C@H](Cc1cccc(OC[C@H](O)COc2ccc(Cl)cc2Cl)c1)OC(C)C
|
C23H28Cl2O6
| |||||
MOL_0023
|
CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
|
C19H19N3O2
| |||||
MOL_0024
|
CC1(C)CC(Cc2ccc(Cl)nn2)CC(C)(C)N1
|
C14H22ClN3
| |||||
MOL_0025
|
COc1cc(/C=C2\CC[C@@H]3CC=C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
|
C27H24F3N3O2
| |||||
MOL_0026
|
CCc1cc(F)ccc1N(C)c1cc2c(cn1)ncn2C
|
C16H17FN4
| |||||
MOL_0027
|
Nc1nnc(N2CCOCC2)c(-c2ccccc2)n1
|
C13H15N5O
| |||||
MOL_0028
|
O=C(Cc1ccsc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
|
C18H20Cl2N2O2S
| |||||
MOL_0029
|
Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=N)N)cc1
|
C24H33N3O6
| |||||
MOL_0030
|
Cc1cc(N)cc(C)c1SC[N+](=O)[O-]
|
C9H12N2O2S
| |||||
MOL_0031
|
CC#C[C@@H](CC(=O)OCC)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
|
C15H15F3O5S
| |||||
MOL_0032
|
CCOC(=O)c1nc2scc(-c3cccc(C)c3)c2c(=O)[nH]1
|
C16H14N2O3S
| |||||
MOL_0033
|
COC(=O)c1cccc2c3noc(C)c3c(=O)n(C3CCCC(CNC(=O)c4ccccc4)C3)c12
|
C27H27N3O5
| |||||
MOL_0034
|
C=CCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
|
C19H17NO4S
| |||||
MOL_0035
|
CCOC(=O)C(C)(C)Oc1ccc(C(C)=O)c(F)c1
|
C14H17FO4
| |||||
MOL_0036
|
O=C(C(Cl)Cl)N1CCSC1c1ccccc1
|
C11H11Cl2NOS
| |||||
MOL_0037
|
CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2)[C@@H](OC(=O)C(C)(C)C)C1
|
C21H28FNO4
| |||||
MOL_0038
|
FC1NCc2ccccc21
|
C8H8FN
| |||||
MOL_0039
|
CCOC(=O)C(F)(F)c1ccc(F)cc1OC(C)C
|
C13H15F3O3
| |||||
MOL_0040
|
CC(C)(C)c1ccc(COc2ccc(F)cc2C(=O)O)cc1
|
C18H19FO3
| |||||
MOL_0041
|
CCCCC(CC)C(=O)N(CC(=O)OCC)CC(=O)OCC
|
C16H29NO5
| |||||
MOL_0042
|
COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1N
|
C14H19NO2S
| |||||
MOL_0043
|
COc1cnc2c(Sc3ccc(N)cc3)ccnc2c1
|
C15H13N3OS
| |||||
MOL_0044
|
O=C(O)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
|
C16H9F6NO3
| |||||
MOL_0045
|
COc1ccc(Br)cc1S(=O)(=O)NC(C)(C)CO
|
C11H16BrNO4S
| |||||
MOL_0046
|
Cc1cccc(CC2CCCN2C(=O)c2c(C(F)F)nn(C)c2F)c1
|
C18H20F3N3O
| |||||
MOL_0047
|
O=C1C=C(c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)OC1
|
C14H14ClNO4S
| |||||
MOL_0048
|
CC1(CN)CCCN1C1CCCCC1
|
C12H24N2
| |||||
MOL_0049
|
Cc1ccccc1C(=O)c1ccc(Nc2ccccc2CN)cc1Cl
|
C21H19ClN2O
| |||||
MOL_0050
|
CCOC(=O)c1[nH]c2c(-c3cnccc3C)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1
|
C28H29ClN2O3
| |||||
MOL_0051
|
CC(C(=O)O)C(C#N)c1ccccc1
|
C11H11NO2
| |||||
MOL_0052
|
COC(CO)(C(=O)c1ccccc1)c1ccccc1
|
C16H16O3
| |||||
MOL_0053
|
CCOC(=O)c1ccc2c(Cc3ccccc3)c(C)[nH]c2c1
|
C19H19NO2
| |||||
MOL_0054
|
COC(=O)C(CN1C(=O)c2cc3ccccc3cc2C1=O)C(C)=O
|
C18H15NO5
| |||||
MOL_0055
|
CC[C@@H](c1cccc(OC)c1)[C@@H](C)C(=O)N(C)C
|
C15H23NO2
| |||||
MOL_0056
|
O=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1
|
C21H18Cl2FNO4
| |||||
MOL_0057
|
CS(=O)(=O)OCc1ccc2ccc(C=O)cc2c1
|
C13H12O4S
| |||||
MOL_0058
|
CCOc1cc2oc(=O)ccc2cc1OCCCN1CCN(c2ccccc2)CC1
|
C24H28N2O4
| |||||
MOL_0059
|
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)N(CC(O)CO)C2=O
|
C15H25N3O6
| |||||
MOL_0060
|
COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N(C)[C@@H](C)c3ccccc3)nc2c1
|
C20H18F3N3O5S
| |||||
MOL_0061
|
C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
|
C10H10N4O2
| |||||
MOL_0062
|
CCOC(=O)CCNC(=O)c1ccc(NC(c2oc3ccc(F)cc3c2C)C2CCCC2)cc1
|
C27H31FN2O4
| |||||
MOL_0063
|
CCC(C(=O)N(C)C)n1cc(C)c(-c2ccccc2C)n1
|
C17H23N3O
| |||||
MOL_0064
|
COC(=O)C1CC(O)CN(C(=O)OC(C)(C)C)C1
|
C12H21NO5
| |||||
MOL_0065
|
CCC(=O)NC1CSc2sccc2C1
|
C10H13NOS2
| |||||
MOL_0066
|
O=C(O)Cc1sc(C(c2ccccc2)C2CCCCC2)nc1-c1ccc(Cl)cc1
|
C24H24ClNO2S
| |||||
MOL_0067
|
C[C@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(F)c1
|
C19H21ClFNO
| |||||
MOL_0068
|
O=Cc1cc(Cl)c2c(c1)OCCCO2
|
C10H9ClO3
| |||||
MOL_0069
|
Cc1[nH]c(=O)[nH]c1C(=O)N(C)C
|
C7H11N3O2
| |||||
MOL_0070
|
O=C(CCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NO
|
C19H25N3O3
| |||||
MOL_0071
|
CC(C)CC(=O)Nc1c(N)nc(-n2nc(Sc3ccccc3F)c3ccccc32)nc1N
|
C22H22FN7OS
| |||||
MOL_0072
|
N#CCNC(=O)[C@H](CC1CCCCC1)Nc1ccnc(F)n1
|
C15H20FN5O
| |||||
MOL_0073
|
COC(=O)C(C)C(C)=O
|
C6H10O3
| |||||
MOL_0074
|
O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CC4)cc3)cc12
|
C19H16ClNO2
| |||||
MOL_0075
|
CC[C@@H](C)Nc1cc(NS(=O)(=O)c2ccccc2C#N)nc(SCc2ccccc2)n1
|
C22H23N5O2S2
| |||||
MOL_0076
|
C#CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1
|
C30H39FN2O2
| |||||
MOL_0077
|
Nc1ccccc1C(=O)OCCCCCCOC(=O)c1ccccc1N
|
C20H24N2O4
| |||||
MOL_0078
|
BrCc1csc(-c2ccccc2)n1
|
C10H8BrNS
| |||||
MOL_0079
|
CCC[C@H](NCCc1cccc(F)c1F)C(=O)Nc1cc(-c2ccccc2)n[nH]1
|
C22H24F2N4O
| |||||
MOL_0080
|
O[C@H]1CCCC[C@@H]1c1cn[nH]c1
|
C9H14N2O
| |||||
MOL_0081
|
CN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)OC(C)(C)C
|
C21H25F3N2O6S2
| |||||
MOL_0082
|
Cc1cc2c(O)nc(O)nc2[nH]1
|
C7H7N3O2
| |||||
MOL_0083
|
CC(=O)c1cc(Cn2ccnc2)ccc1O
|
C12H12N2O2
| |||||
MOL_0084
|
CC(C)SC1CCC(=O)N1S(=O)(=O)c1ccccc1
|
C13H17NO3S2
| |||||
MOL_0085
|
O=C(O)[C@@H](O)CC1CCC1
|
C7H12O3
| |||||
MOL_0086
|
OCC(O)c1ccc(Cl)s1
|
C6H7ClO2S
| |||||
MOL_0087
|
CNC(=O)c1ccc(-c2ccc3oc(C4CCN(C(=O)OC(C)C)CC4)nc3c2)cc1F
|
C24H26FN3O4
| |||||
MOL_0088
|
CC(C)(C)c1ccc(CNCCc2cc(Cl)cc(C3CC3)c2)cc1
|
C22H28ClN
| |||||
MOL_0089
|
CCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
|
C24H26ClNO3
| |||||
MOL_0090
|
O=C(O)CCC1CCCNC1
|
C8H15NO2
| |||||
MOL_0091
|
CCOP(=O)(OCC)C(=O)Oc1ccc(OC)cc1
|
C12H17O6P
| |||||
MOL_0092
|
Clc1nccc(N2CC3CCC(C2)O3)n1
|
C10H12ClN3O
| |||||
MOL_0093
|
CCCCC(=O)NC(NC(=O)CCCC)c1ccc(N(CC)CC)cc1
|
C21H35N3O2
| |||||
MOL_0094
|
CC(=O)c1c(C)cc(Sc2ccc(C)cc2)cc1C
|
C17H18OS
| |||||
MOL_0095
|
Cc1nn(Cc2ccccc2)c2cccc(Cl)c2c1=O
|
C16H13ClN2O
| |||||
MOL_0096
|
CCOC(=O)C(Br)c1ccc(S(=O)(=O)Cl)cc1
|
C10H10BrClO4S
| |||||
MOL_0097
|
CCOC(=O)c1ccc(C#Cc2cnc(C#N)c(Cl)c2)c(C)c1
|
C18H13ClN2O2
| |||||
MOL_0098
|
O=c1cc(C(F)(F)F)[nH]c2c(I)cccc12
|
C10H5F3INO
| |||||
MOL_0099
|
Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(CC(=O)O)Cc4ccccc4)C3)c(C)o2)cc1
|
C28H34N2O4
| |||||
MOL_0100
|
CCN(CC)CCN(C)C(=O)c1ccc(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]1
|
C27H30N4O2
|
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