CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
199
|
NCCCCN=C(N)N
|
1,054
|
Cc1ncc(CO)c(CO)c1O
|
1,329
|
CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
|
1,330
|
CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O
|
1,340
|
O=c1[nH]ccc2c(O)cccc12
|
1,365
|
C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
|
1,390
|
Cn1ccnc1
|
1,456
|
O=c1onc2cnc3ccccc3n12
|
1,676
|
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21
|
1,678
|
O=C(O)CC[N+](=O)[O-]
|
1,720
|
Nc1ccc2c3c(cccc13)C(=O)NC2=O
|
1,748
|
COc1ccc(CCN)cc1O
|
1,820
|
O=C(O)c1cc2cc(F)ccc2[nH]1
|
1,853
|
O=c1[nH]c2ccccc2c2ccccc12
|
1,908
|
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O
|
2,061
|
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
|
2,082
|
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
|
2,179
|
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
|
2,196
|
COc1ccc(C(=O)N2CCCC2=O)cc1
|
2,392
|
CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
|
2,435
|
Brc1c(NC2=NCCN2)ccc2nccnc12
|
2,446
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
|
2,471
|
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
|
2,477
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
2,708
|
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
|
2,733
|
O=c1[nH]c2cc(Cl)ccc2o1
|
2,753
|
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
|
2,764
|
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
|
2,794
|
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
|
3,055
|
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
|
3,108
|
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
|
3,136
|
COC1=C(OC)C(=O)c2ccccc2C1=O
|
3,151
|
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
|
3,213
|
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
|
3,277
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
|
3,293
|
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
|
3,332
|
O=C(O)Cc1ccc(-c2ccccc2)cc1
|
3,333
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
|
3,334
|
COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
|
3,344
|
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
|
3,450
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
|
3,512
|
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
|
3,564
|
COc1ccc2c3c([nH]c2c1)C(C)=NCC3
|
3,565
|
CC1=NCCc2c1[nH]c1cc(O)ccc21
|
3,639
|
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
|
3,676
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
|
3,698
|
Nc1cc(-c2ccncc2)c[nH]c1=O
|
3,715
|
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
|
3,797
|
CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
|
3,926
|
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
|
4,075
|
Nc1ccc(O)c(C(=O)O)c1
|
4,375
|
CNC(=O)c1cc2c(cn1)[nH]c1ccccc12
|
4,431
|
COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
|
4,628
|
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
|
4,629
|
C[N+](C)(C)CC#CCN1CCCC1=O
|
4,838
|
O=S(=O)(O)C1CCNCC1
|
4,849
|
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
|
4,893
|
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
|
4,909
|
CCC1(c2ccccc2)C(=O)NCNC1=O
|
4,913
|
CCN(CC)CCNC(=O)c1ccc(N)cc1
|
4,926
|
CN(C)CCCN1c2ccccc2Sc2ccccc21
|
4,939
|
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
|
4,943
|
CC(C)c1cccc(C(C)C)c1O
|
4,971
|
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
|
4,976
|
CNCCCC1c2ccccc2C=Cc2ccccc21
|
5,011
|
c1ccc2nc(N3CCNCC3)ccc2c1
|
5,013
|
CN1CCN(c2ccc3ccccc3n2)CC1
|
5,073
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
|
5,092
|
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
|
5,154
|
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
|
5,191
|
CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
|
5,230
|
CP(=O)(O)CCCN
|
5,265
|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
|
5,320
|
CC(=O)NS(=O)(=O)c1ccc(N)cc1
|
5,323
|
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
|
5,329
|
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
|
5,339
|
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
|
5,379
|
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
|
5,401
|
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
|
5,533
|
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
|
5,546
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
|
5,560
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
|
5,585
|
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
|
5,610
|
NCCc1ccc(O)cc1
|
5,639
|
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
|
5,745
|
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
|
5,853
|
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
|
6,088
|
CNCCc1c[nH]c2ccccc12
|
6,100
|
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
|
6,114
|
CC(=O)OC(C)C[N+](C)(C)C
|
6,199
|
O=c1ccc2cc3ccoc3cc2o1
|
6,234
|
N[C@@H]1CONC1=O
|
6,249
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
|
6,322
|
NC(N)=NCCC[C@H](N)C(=O)O
|
6,759
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
|
6,760
|
COc1ccc2c(OC)c3ccoc3nc2c1OC
|
8,515
|
O=C1c2ccccc2-c2n[nH]c3cccc1c23
|
8,588
|
CCn1c2ccccc2c2cc(N)ccc21
|
8,980
|
CN(C)CCOC(c1ccccc1)c1ccccc1
|
9,066
|
CN(C)CCN(Cc1ccccc1)c1ccccn1
|
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