CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
5,739,590
|
COc1ccc(N2CCN(/C(=N\S(=O)(=O)c3ccccc3)Nc3nc(C)cc(C)n3)CC2)cc1
|
5,739,885
|
Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
|
5,739,922
|
COC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1
|
5,739,939
|
CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
|
5,740,001
|
CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
|
5,742,469
|
CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21
|
5,742,528
|
CCOC(=O)C1CCCN(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1
|
5,742,529
|
CN1/C(=C\C(=O)COC(=O)C2COc3ccccc3O2)C(C)(C)c2ccccc21
|
5,742,545
|
CC1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)CC(C)O1
|
5,748,487
|
CC(C)(CO)[C@H](O)C(=O)NCCCO
|
5,748,605
|
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
|
5,761,858
|
C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
|
5,769,217
|
C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
|
5,771,347
|
O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
|
5,771,352
|
COCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1
|
5,771,387
|
CCOCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1
|
5,771,392
|
CCn1nc(C)c(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2c(C)nn(CC)c2C)c1C
|
5,771,425
|
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
|
5,771,434
|
Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1
|
5,771,529
|
O=C(O)/C=C\c1cccc([Sb](=O)(O)O)c1
|
5,771,548
|
N=C(N)c1ccc(/C=C\c2ccc(C(=N)N)cc2)cc1
|
5,771,605
|
CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1
|
5,771,608
|
Cc1ccc([C@@]2(C)CC/C(=N/N=C3\CC[C@](C)(c4ccc(C)c(C)c4)c4cc(C)c(C)cc43)c3cc(C)c(C)cc32)cc1C
|
5,771,622
|
O=C(O)/C=C\C=C/c1ccc2c(c1)OCO2
|
5,771,623
|
CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C
|
5,795,962
|
Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1
|
5,800,609
|
Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
|
5,848,270
|
N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
|
5,854,182
|
CC(Cc1ccccc1)[n+]1cc(/N=C(\N)[O-])on1
|
5,899,558
|
C/C(CCc1c[nH]c2ccccc12)=N\O
|
6,005,448
|
Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
|
6,036,939
|
CCN(C)c1ccc(/C=N\n2nnnc2N)cc1
|
6,085,217
|
CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
|
6,093,161
|
O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1
|
6,093,246
|
COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3
|
6,105,572
|
O=c1cc(-c2ccccc2)[nH]c2nc(Cl)ccc12
|
6,321,253
|
CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
|
6,328,079
|
CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1
|
6,362,174
|
c1ccc(/N=C2\N=C(Nc3ccccn3)c3ccccc32)nc1
|
6,367,300
|
CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2
|
6,367,303
|
C[C@@H]1c2ccccc2Cn2cc3c(c21)C(=O)c1cccc(OP(=O)(O)O[CH-]c2ccccc2)c1C3=O
|
6,367,304
|
C[C@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)[O-]
|
6,400,925
|
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc2)nn1
|
6,400,926
|
OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
|
6,419,892
|
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12
|
6,419,900
|
COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC
|
6,419,938
|
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
|
6,449,251
|
COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2
|
6,463,628
|
CC(=O)c1c(C)c2c(n1CCN(C)C)CCCC2
|
6,509,749
|
CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCC1CCCO1
|
6,510,957
|
COc1cccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1OC
|
6,510,959
|
COc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
|
6,541,429
|
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl
|
6,546,955
|
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32
|
6,564,523
|
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@@]21C
|
6,602,531
|
COc1cc(CNC2CCCC2)cc(OC)c1OC
|
6,602,549
|
COc1ccc2nc(C)c(C(=O)OCCN(C)C)cc2c1
|
6,602,559
|
CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
|
6,602,565
|
c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
|
6,602,566
|
CN1CCN(c2nc(N3CCN(CCO)CC3)nc3ccccc23)CC1
|
6,602,572
|
CC(=O)c1sc(Nc2ccccn2)nc1C
|
6,602,583
|
CCc1cc2c(NCCN3CCCCC3)ncnc2s1
|
6,602,610
|
COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12
|
6,602,615
|
Cc1ccc(C)c(N2C(=O)CN=C2Nc2ccccc2Cl)c1
|
6,602,627
|
COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
6,602,634
|
Oc1ccc(CN2CCCCC2)nc1-c1ccccc1
|
6,602,706
|
N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)c1ccco1
|
6,602,732
|
CN1Cc2sc(N)c(C#N)c2CC1(C)C
|
6,602,743
|
CN1C(=O)c2c(sc3c2CC(C)(C)SC3)N2CCN=C12
|
6,602,757
|
CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C
|
6,602,767
|
c1ccc(N2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1
|
6,602,776
|
CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
|
6,602,785
|
COC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21
|
6,602,786
|
CN1CCC(OC(=O)COc2ccc(C(C)(C)C)cc2)CC1
|
6,602,787
|
Cc1ccc2c(c1)nc(NCCO)n2C
|
6,602,799
|
CCc1nc(N(CC)CC)c2oc3ccccc3c2n1
|
6,602,800
|
CCNc1nc(CC)nc2c1oc1ccccc12
|
6,602,809
|
COc1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2
|
6,602,824
|
CC(=O)c1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
|
6,602,826
|
CCc1nc(Nc2ccc3nccnc3c2)c2oc3ccccc3c2n1
|
6,602,834
|
O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
|
6,602,874
|
Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccccc4)CC3)ccc12
|
6,602,915
|
COc1ccc(OCCOCC(O)CN2CCOCC2)cc1
|
6,602,956
|
CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21
|
6,602,980
|
CCOc1cc(-c2nc3c(C)cccn3c2NCC2CCCO2)ccc1O.CNC
|
6,602,984
|
COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC
|
6,602,999
|
CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1
|
6,603,037
|
CSC1=Nc2sc3c(c2C2=NCCN12)CC(C)(C)OC3
|
6,603,038
|
CCN(CC)CCCC1(CN)OCCc2ccccc21
|
6,603,059
|
Cn1cc(C(=O)NCN2CCCCC2)c2ccccc21
|
6,603,139
|
Cc1ccc(-c2nc(CN(C)C)cc(CN(C)C)c2O)cc1
|
6,603,173
|
COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
|
6,603,206
|
Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
|
6,603,208
|
Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C
|
6,603,213
|
Cc1cc(C)n(CCO)c(=O)n1
|
6,603,223
|
COc1ccccc1Nc1ncnc2c1oc1ccccc12
|
6,603,244
|
CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12
|
6,603,268
|
c1ccc(-n2nnnc2SCc2cn3cccnc3n2)cc1
|
6,603,337
|
CC(C)(C)Sc1ccc(N)nc1
|
6,603,361
|
CCOc1c(C)cc(-c2ncccc2O)cc1C
|
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