CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,421,505
|
CN(CCc1ccccn1)c1ncnc2[nH]ncc12
|
2,421,577
|
COC(=O)CCc1c(C)c(C(=O)c2ccco2)c2ccccn12
|
2,421,766
|
CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1c(C)nn2CCC#N
|
2,425,419
|
Cc1cc(Nc2nc3ccccc3[nH]c2=O)n(-c2ccccc2)n1
|
2,426,510
|
Cc1cc(=O)n2c(ccc3ccccc32)c1C#N
|
2,426,514
|
Cc1cc(=O)n2nc(-c3ccccc3)sc2c1C#N
|
2,426,783
|
COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
|
2,431,454
|
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)CC1
|
2,431,792
|
CCn1c(C)nc2cc(C(=O)n3cc(C(=O)c4cc(F)ccc4O)cn3)ccc21
|
2,432,301
|
Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCCO2
|
2,432,389
|
COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1
|
2,432,730
|
O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1
|
2,434,169
|
O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccco1
|
2,434,303
|
O=C(COC(=O)C1CCC1)NCc1ccccc1Cl
|
2,434,526
|
Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1
|
2,435,404
|
CN1/C(=C\C(=O)COc2ccc3c(c2)OCO3)C(C)(C)c2ccccc21
|
2,437,446
|
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1
|
2,437,467
|
COC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12
|
2,439,735
|
NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2
|
2,453,350
|
O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)c1ccco1
|
2,517,496
|
CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
|
2,524,516
|
Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C
|
2,525,248
|
CC(C)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
|
2,525,358
|
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1
|
2,529,074
|
CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c1C
|
2,531,505
|
Cc1csc(OCc2ccc(C#N)cc2)n1
|
2,533,120
|
CCC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
|
2,536,158
|
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C
|
2,536,750
|
Cc1occc1-c1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)n1C
|
2,539,613
|
Cc1noc(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C
|
2,540,827
|
Cc1nc(COC(=O)c2ccc(CO)cc2)cs1
|
2,541,537
|
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
|
2,545,610
|
CN1C(=O)N(S(=O)(=O)c2ccc(F)c(F)c2F)C(=O)C1(C)C
|
2,545,985
|
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1
|
2,546,146
|
O=C(COC(=O)c1cccnc1Nc1ccccc1F)NCc1ccc2c(c1)OCO2
|
2,553,127
|
CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
|
2,554,133
|
Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1
|
2,555,145
|
Cc1ccc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)cc(=O)n2c1
|
2,555,366
|
Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1
|
2,560,737
|
O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1
|
2,562,124
|
c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1
|
2,562,136
|
c1ccc(-c2nc(-c3ccco3)cs2)nc1
|
2,562,343
|
COc1ccc(CCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1OC
|
2,566,577
|
c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1
|
2,566,737
|
Cc1sc2nc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)[nH]c(=O)c2c1C
|
2,566,755
|
CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1
|
2,570,052
|
CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12
|
2,570,762
|
COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12
|
2,570,844
|
O=C(OCC(=O)N1CCc2ccccc21)C1=COCCO1
|
2,576,673
|
CCCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)n[nH]c1=O
|
2,589,315
|
CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
|
2,594,257
|
CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1
|
2,594,659
|
Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1
|
2,595,529
|
COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)c1
|
2,597,119
|
Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1
|
2,610,835
|
Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
|
2,610,946
|
Cc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1
|
2,614,043
|
CC(C)CCNC(=O)NC(=O)COc1ncnc2sccc12
|
2,618,685
|
CCCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CC
|
2,620,816
|
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1
|
2,620,848
|
Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1
|
2,621,589
|
COCCn1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
2,634,087
|
COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12
|
2,666,714
|
CC(C)n1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O
|
2,672,846
|
CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
|
2,673,220
|
CCCn1nc(C(=O)Nc2cc(C(=O)OC)ccc2C)c2ccccc2c1=O
|
2,677,903
|
COC(=O)c1ccc(OC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1
|
2,690,181
|
O=c1[nH]c(CN2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCC3
|
2,695,565
|
CCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12
|
2,697,490
|
COc1ccc2c(CN(C)c3ccccc3)cc(=O)oc2c1
|
2,723,643
|
COc1ccc2c3c([nH]c2c1)C(C)=NCC3
|
2,728,645
|
CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1
|
2,737,129
|
[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2
|
2,763,819
|
Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
|
2,764,765
|
COC(=O)c1sc2cnccc2c1N
|
2,771,075
|
Cc1cccn2c(N)c(-c3ccccc3)nc12
|
2,771,981
|
Cc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
|
2,792,486
|
O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2
|
2,792,622
|
Cc1ccsc1C1C2=C(CCCC2=O)Nc2ncnn21
|
2,793,015
|
CC1(CC(=O)O)C(=O)N=C2C=CC=CN21
|
2,794,423
|
NC1=CC(=O)c2cccc3cccc1c23
|
2,828,336
|
COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21
|
2,829,724
|
O=C(CC1Nc2ccccc2NC1=O)Nc1ccccc1
|
2,837,549
|
CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2
|
2,838,665
|
CCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
|
2,842,739
|
OC(COc1ccccc1)CSc1ncn[nH]1
|
2,845,069
|
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccsc1
|
2,845,070
|
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccnc1
|
2,851,869
|
CCNCC1(c2ccc(OC)c(OC)c2)CCCC1
|
2,853,413
|
OC(CN1CCOCC1)C12CC3CC(CC(C3)C1)C2
|
2,859,008
|
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1
|
2,859,057
|
CC1=CC(C)C2C(=O)N(CCCN(C)C)C(=O)C2C1
|
2,859,408
|
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1
|
2,861,871
|
Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2
|
2,862,333
|
CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1
|
2,862,590
|
CCC1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
|
2,862,968
|
CCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCCS4)CO1
|
2,864,661
|
CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(CC(C)(C)CC2=O)N1
|
2,868,738
|
O=C(CCN1CCCCC1)c1ccc2c(c1)OCCO2
|
2,871,846
|
CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1
|
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