CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
662,173
|
CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21
|
662,176
|
CCOc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
|
662,178
|
Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCC3
|
662,181
|
O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1
|
662,184
|
COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1
|
662,192
|
CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1
|
662,202
|
CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
|
662,204
|
COc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
|
662,206
|
CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1
|
662,228
|
N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1
|
662,231
|
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccn2)CC1)CC3
|
662,252
|
CCc1nc(N)c(C#N)c(-c2ccncc2)c1C
|
662,254
|
O=C(NCCN1CCOCC1)c1ccc(=O)oc1
|
662,258
|
CCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12
|
662,264
|
CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
|
662,265
|
CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21
|
662,276
|
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
|
662,282
|
Brc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)o1
|
662,285
|
Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
|
662,287
|
CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
|
662,288
|
CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
|
662,304
|
COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1OC
|
662,306
|
COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
|
662,307
|
CC(C)Cn1nc(NC(=O)C(C)(C)C)c2cc3ccccc3nc21
|
662,312
|
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3
|
662,320
|
COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
|
662,321
|
Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCOC(C)C)c3nc12
|
662,323
|
COc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1
|
662,334
|
CCc1nc(N)c(C#N)c(-c2cccn2C)c1C
|
662,345
|
CCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC
|
662,367
|
N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N
|
662,374
|
Cn1c(SCc2ccccc2Cl)nnc1-c1cnccn1
|
662,388
|
CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12
|
662,393
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
662,395
|
O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2
|
662,400
|
COCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
|
662,412
|
CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1
|
662,418
|
CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
|
662,425
|
COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
|
662,429
|
O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCCCCC2)C1
|
662,443
|
CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
|
662,451
|
CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1
|
662,466
|
CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
|
662,504
|
CCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)cc4OC)nn23)c1
|
662,521
|
CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21
|
662,528
|
Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
|
662,532
|
O=C(NCCN1CCCCC1)c1ccc(=O)oc1
|
662,547
|
O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccc2)CC1
|
662,549
|
CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
|
662,558
|
CCCCn1c(O)c(/C(C)=N/CCc2ccccc2)c(=O)[nH]c1=O
|
662,561
|
COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21
|
662,574
|
CN(C)c1ccc(/N=C/c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1
|
662,578
|
CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
|
662,586
|
Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)c(Cl)c1
|
662,595
|
N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
|
662,617
|
COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21
|
662,637
|
COc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1
|
662,656
|
CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
|
662,661
|
CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1
|
662,669
|
CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21
|
662,680
|
Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
|
662,688
|
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC
|
662,691
|
COc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nc(NS(C)(=O)=O)nn21
|
662,694
|
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C)c3nc12
|
662,695
|
C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
|
662,697
|
COC(=O)c1[nH]c2cc(OC)ccc2c1N
|
662,708
|
CCc1nc(N)c(C#N)c(-c2cccnc2)c1C
|
662,718
|
COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1
|
662,721
|
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC
|
662,744
|
COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1
|
662,746
|
CC1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1
|
662,793
|
Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1
|
662,817
|
CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1
|
662,818
|
Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1
|
662,835
|
CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3
|
662,839
|
COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
|
662,848
|
Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1
|
662,859
|
CCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
|
662,870
|
COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC
|
662,874
|
COc1cc(OC)c(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC
|
662,877
|
N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2
|
662,880
|
CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
|
662,899
|
CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12
|
662,905
|
COc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC
|
662,908
|
COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
|
662,910
|
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccn1
|
662,942
|
COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
|
662,948
|
Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
|
662,949
|
Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)C3CC3)c3nc4ccccc4nc23)cc1
|
662,964
|
COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
|
662,968
|
CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21
|
662,982
|
Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3
|
663,003
|
Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
|
663,015
|
N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N
|
663,016
|
COc1ccc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC
|
663,019
|
Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1ccco1
|
663,020
|
CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
|
663,040
|
Cc1sc(-n2c(C)ccc2C)c(C#N)c1C
|
663,048
|
CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12
|
663,092
|
CC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O
|
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