smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1nnc2nc(-c3ccccc3)nc(-c3ccccc3)n12 | 0 |
NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 | 0 |
S=c1[nH][nH]c2nc(=Nc3ccccc3)nc(Nc3ccccc3)n12 | 0 |
c1ccc(-c2nc(-c3ccccc3)n3c(-c4ccccc4)nnc3n2)cc1 | 0 |
O=P1(C(c2ccccc2)c2ccccc2)OC2CC(Cl)CC(C2)O1 | 0 |
O=C(Nc1ccc(C2=NCCN2)c(O)c1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)c(O)c2)cc1 | 1 |
S=C(NCCNC(=S)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCCCCCCCC=CCCCCCCCC(=O)N(C)N(C)C(=O)CCCCCCCC=CCCCCCCCC | 0 |
N#CC(C#N)=CN | 0 |
C1=Nc2ccccc2C1=Cc1c[nH]c2ccccc12 | 0 |
CC1=Nc2ccccc2C1=Cc1c(C)[nH]c2ccccc12 | 0 |
Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 | 0 |
C(=Cc1c[nH]c2ccccc12)c1ccc2ccccc2n1 | 0 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC | 0 |
Cn1c2c(c3ccccc31)CCN1CC3CCCCC3CC21 | 0 |
COC1=C(N)C(=O)c2ncccc2C1=O | 0 |
COC1=C(N)C(=O)C2=C(CCC(c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)N2)C1=O | 0 |
Nc1ncn(Cc2ccccc2)c2ncnc1-2 | 0 |
N=C(N)NS(N)(=O)=O | 0 |
CC12C=CC(=O)C=C1C(F)CC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | 0 |
NCCCS(=O)(=O)O | 0 |
CC1(C)COP(Oc2ccccc2)OC1 | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
COc1cccc2c(=O)c3c(n(C)c12)OC(C(C)C)C3 | 0 |
CC(C)=C1CCC(C)CC1=NNC(N)=S | 0 |
O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1 | 0 |
Fc1ccc(NC(=S)NN=Cc2c(Cl)cccc2Cl)cc1 | 0 |
NC(=S)NN=CNN=CNNC(N)=S | 0 |
CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O | 0 |
COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 | 0 |
CNNCc1ccc(C(=O)NC(C)C)cc1 | 0 |
COc1ccc2oc(=S)[nH]c2c1 | 0 |
O=S(=O)(O)CN(CCN(CS(=O)(=O)O)CS(=O)(=O)O)CS(=O)(=O)O | 0 |
CCOC1(OCC)CS(=O)(=O)C1c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC1(OCC)CS(=O)(=O)C1c1ccccc1 | 0 |
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O | 0 |
CCOC(=O)C(CC#N)(NC(C)=O)C(=O)OCC | 0 |
O=Nc1c(-c2ccccc2)nc2ncccn12 | 0 |
O=Nc1c(-c2ccc(Cl)cc2)nc2ncccn12 | 0 |
COc1ccc(-c2coc3c(OC)c(OC)c(OC)c(OC)c3c2=O)cc1 | 0 |
COc1cc(NCCN)c2ncsc2c1 | 0 |
CCCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12 | 0 |
OC1CC(c2ccccc2)Oc2ccccc21 | 0 |
Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7cc(Cl)ccc7Cl)c(N)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1 | 0 |
Nc1ncnc2c1S(=O)(=O)NCN2 | 0 |
CSc1nc(N)c2c(n1)NCNS2(=O)=O | 0 |
COS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O | 0 |
O=P(c1ccccc1)(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(P(OCCCCOP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | 0 |
CCS(=O)(=O)CCOP(=O)(c1ccccc1)c1ccccc1 | 0 |
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | 0 |
c1nc(SSc2ncnc3[nH]cnc23)c2nc[nH]c2n1 | 0 |
BrCC[N+]12CC[N+](CCBr)(CC1)C2 | 0 |
C1CNCCN1.Oc1cc(Cl)c(Cl)cc1Cl | 0 |
O=C(O)c1ccc2c[n+]3ccccc3cc2c1 | 0 |
C(=Cc1c[nH]c2ccccc12)c1nccc2ccccc12 | 0 |
Nc1cnnc(S)c1S | 0 |
Fc1cccc2c(S)cnnc12 | 0 |
Sc1cnnc2c(Cl)cccc12 | 0 |
Sc1cnnc2c(Br)cccc12 | 0 |
Fc1cccc2c(SCc3ccc(Cl)cc3Cl)cnnc12 | 0 |
Clc1ccc(CSc2cnnc3c(Br)cccc23)c(Cl)c1 | 0 |
[O-][n+]1c2c([n+]([O-])c3c4ccccc4ccc31)-c1cccc3cccc-2c13 | 0 |
CN(C)C(=Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N=C(Nc4ccccc4)N(C)C)cc3)cc2)cc1)Nc1ccccc1 | 0 |
N=C(N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)N)cc3)c(N)c2)cc1 | 1 |
O=C(Nc1ccc(C2=NCC(O)CN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCC(O)CN3)cc2)cc1 | 1 |
CN1CCN=C1c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1 | 0 |
CCc1c(O)nc2ccc(N)cc2c1C | 0 |
COc1ccc2c(c1)OC(=O)CC2c1ccc(OC)c(OC)c1 | 0 |
CC(C)N1CCOC12CCCC2 | 0 |
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 | 0 |
CN(C)CCCCC1c2ccccc2Sc2ccccc21.O=C(O)C(=O)O | 0 |
CCC1(CC2CCCN(C)C2)c2ccccc2Sc2ccccc21.O=C(O)C(=O)O | 0 |
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 | 0 |
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21 | 0 |
CNCCC=C1c2ccccc2CCc2ccccc21 | 0 |
ClCCC1OC(CCCl)OC(CCCl)O1 | 0 |
O=c1cc(-c2ccccc2)c2ccc(O)cc2o1 | 0 |
BrCc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12 | 0 |
CCOC(=O)CC(NCCSS(=O)(=O)O)C(=O)OCC | 0 |
O=S(=O)(O)SCCNCC(O)C(O)CNCCSS(=O)(=O)O | 0 |
c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1 | 0 |
Cc1c(C(c2[nH]c3ccccc3c2C)c2[nH]c3ccccc3c2C)[nH]c2ccccc12 | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccccc2O)cc1 | 0 |
c1ccc([PH](Cc2ccccc2C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
Oc1ccc2c(c1)CC[N+]1=C2CCC2CCCC21 | 0 |
COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1 | 0 |
COc1cc(N=Nc2c(O)nc3ccccc3c2O)c(OC)cc1N=Nc1ccccc1 | 0 |
Cc1cc(N=Nc2cc(S(=O)(=O)O)c(N)cc2N)ccc1N=Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1 | 0 |
Clc1cc(Cl)c2c(c1)[nH]c1nc3ccccc3nc12 | 0 |
Cc1cc2nc3[nH]c4ccccc4c3nc2cc1C | 0 |
Cc1ccc2[nH]c3nc4cc(C)c(C)cc4nc3c2c1 | 0 |
COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C=O)C15CC2)C43 | 0 |
COC(=O)C1CC23CCCN4CCC5(c6cccc(OC)c6N(C=O)C15CC2)C43 | 0 |
COc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)c(C)cc1N=Nc1cc(S(=O)(=O)O)c(NC(=O)c2ccc(N)cc2)cc1NC(C)=O | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.