smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Br.NC(=O)NC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | 0 |
CC(=O)NC(=O)NC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | 0 |
Br.NC1NCCC(=O)N1CCc1c[nH]c2ccccc12 | 0 |
Nc1c(Cl)c([N+](=O)[O-])cc2c1OCCCCO2 | 0 |
O=[N+]([O-])c1cc2c(c3nonc13)OCCCCO2 | 0 |
C=CCC1(Sc2ccccn2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1 | 0 |
CC1OCC(O)C(C2OC(c3ccccc3)=NC2CO)O1 | 0 |
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1 | 0 |
COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(OC)c(Br)c(=O)o1 | 0 |
COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(C)cc2c1C(=O)C=CC2=O | 0 |
COc1ccc2c(ccc3[nH]c4c(C)cnc(NCCCN)c4c32)c1 | 0 |
Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3ccccc3c12.O=C(O)C=CC(=O)O | 0 |
COc1ccc2ccc3[nH]c4c(C)cnc(NCCCN(C)C)c4c3c2c1.O=C(O)C=CC(=O)O | 0 |
COc1ccc2c(ccc3[nH]c4c(C)cnc(NCCCN(C)C)c4c32)c1.CS(=O)(=O)O | 0 |
Cc1cc2nc3c(C#N)c(C)c(CCCl)c(Cl)n3c2cc1C | 0 |
Cc1nc2ccc(Cl)cc2c2c1CCS2 | 0 |
COc1cc(OC)c2nc(C)c3c(c2c1)SCC3 | 0 |
Cc1nc2ccc(Cl)cc2c2c1CCN2c1ccc(F)cc1 | 0 |
N=C(N)n1nc2c(c1O)CCCC2 | 0 |
Cc1cc(O)nc(-n2nc(C)c(CCO)c2O)n1 | 0 |
CCOC(=O)Cc1cc(O)nc(-n2nc(C)c(CCO)c2O)n1 | 0 |
Cc1nn(-c2nc(O)c3c(n2)CCC3)c(O)c1CCO | 0 |
Cc1nn(-c2nc(O)c3c(n2)CCCC3)c(O)c1CCO | 0 |
Cc1nn(-c2nc(O)cc(-c3ccccc3)n2)c(O)c1CCO | 0 |
CCOC(=O)c1cnc(-n2nc(C)c(CCO)c2O)nc1O | 0 |
Cc1nn(-c2ncc(C#N)c(O)n2)c(O)c1CCO | 0 |
Cc1nc2[nH]nnn2c(=O)c1CCO | 0 |
CSc1nc(C)c2c(n1)N(c1ccc(Cl)cc1)CC2 | 0 |
Cc1nc2ccccc2c(-n2cccn2)c1CCn1cccn1 | 0 |
Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1 | 0 |
Cc1ccc2cc(NC(=O)CBr)c3ccc(C)nc3c2n1 | 0 |
CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12 | 0 |
Cc1ccc2cc(N)c3ccc(C)nc3c2n1 | 0 |
Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C | 0 |
Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1 | 0 |
Cc1ccc2cc([N+](=O)[O-])c3ccc(C)nc3c2n1 | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)n(C)c1.[NaH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | 1 |
O=C1OC(=C(Cl)c2c3ccccc3cc3ccccc23)c2ccccc21 | 0 |
CC1CCCC1=C(I)C(=O)c1ccccc1 | 0 |
CCOC(=O)NN(C(=O)OCC)C(=C(C1=CCCCC1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)C1=CCCCC1)N(NC(=O)OCC)C(=O)OCC | 0 |
c1ccc(-c2nc(-c3ccccc3SSc3ccccc3-c3nc(-c4ccccc4)nn3-c3ccccc3)n(-c3ccccc3)n2)cc1 | 0 |
COC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1 | 0 |
OCCNCNc1nc(NCNCCO)nc(N(CNCCO)CNCCO)n1 | 0 |
NC1C(CO)CNC1CO | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1cc[n+]2c(c1)-c1cccc[n+]1[Pd-2]21NCCN1 | 0 |
CC[N+]1(CC)CCN[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])O | 0 |
CCN1CCN(CC)[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])O | 0 |
CCN1CCN[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-] | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(OC)cc4)cc3c2)cc1 | 0 |
CC(=O)N(C(=O)CC(=O)NN)c1ccc(Cl)cc1 | 0 |
CC1=NN(C(=O)CC(=O)NC(=O)C=Cc2ccccc2)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)N(C(=O)CC(=O)NN=Cc1ccc(Br)c(N(CCC#N)CCC#N)c1)c1ccc(Cl)cc1 | 0 |
O=C(CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)NN=Cc1cc(N=Nc2ccccc2Cl)ccc1O | 0 |
O=C(CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)NN=Cc1ccccc1O | 0 |
NNC(=O)CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1 | 0 |
NNC(=O)CC(=O)N(C(=O)C=Cc1ccccc1)c1ccc(Cl)cc1 | 0 |
CC(=O)N(CC(=O)C(=O)NNc1ccoc1)c1ccc(Cl)cc1 | 0 |
O=C(CC(=O)N(C(=O)C=Cc1ccccc1)c1ccc(Cl)cc1)N1N=C(c2ccccc2)C(N=Nc2cccc([N+](=O)[O-])c2)C1=O | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1)CC2 | 0 |
NC(=O)c1ncn(C2C=CC(CP(=O)(O)O)C2)c1N | 0 |
NC(=O)c1ncn(C2CCC(CP(=O)(O)O)C2)c1N | 0 |
Nc1ncnc2c1ncn2C1C=CC(CP(=O)(O)O)C1 | 0 |
Nc1ncnc2c1ncn2C1CCC(CP(=O)(O)O)C1 | 0 |
Nc1ncnc2c1nnn2C1C=CC(CP(=O)(O)O)C1 | 0 |
Nc1ncnc2c1nnn2C1CCC(CP(=O)(O)O)C1 | 0 |
Nc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | 0 |
CNc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | 0 |
CN(C)c1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | 0 |
Nc1nc(O)c2ncn(C3C=CC(COS(N)(=O)=O)C3)c2n1 | 0 |
Nc1ncnc2c1ncn2C1CCC(COS(N)(=O)=O)C1 | 0 |
Nc1ncnc2c1nnn2C1C=CC(COS(N)(=O)=O)C1 | 0 |
C#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 | 1 |
C#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1 | 1 |
O=C(O)c1c(O)ccc(O)c1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)c3c(O)ccc(O)c3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
Cn1ccc2c(c1=O)C(=O)OC2(C)C | 0 |
NC(CS[Ag])C(=O)O.O=[N+]([O-])O | 0 |
CC(=O)NC(CS[Ag])C(=O)O.O=[N+]([O-])O | 0 |
NCC(CS)C(=O)NC(CS)C(=O)NC(CS)C(=O)NCCNc1ccc(NCCNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CN)CS)c2c1C(=O)c1c(O)ccc(O)c1C2=O | 0 |
O=NN1CCCS1(=O)=O | 0 |
Cc1cn(C2CC(N(C)O)C(CO)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(NO)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC3C(CON3C)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC3C(COC(C)(C)N3O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC3C(COC(c4ccccc4)N3O)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(ON)C(CO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(C)N(CCO)O2)c(=O)[nH]c1=O | 0 |
CC12CCC(CC(=O)C1=C(Br)I)C2(C)C | 0 |
CN(C)C=Nn1c2ccccc2c2ccccc21 | 0 |
FC1=C2CCCCCC2SC1(F)F | 0 |
N#CCCC1C(C#N)C2CC1C1C3C=CC(C3)C21 | 0 |
C=C(Br)CN(C(C)=O)C1CCCCC1 | 0 |
CC12CCCCC1=C(F)C(F)(F)S2 | 0 |
CN(C)C=Nc1nnn[nH]1 | 0 |
CN=CN(C)c1c2ccccc2nc2ccccc12 | 0 |
CC(C)(C)NC(=O)CCC1C(C(=O)NC(C)(C)C)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | 0 |
FC(F)(F)C1(C(F)(F)F)C2CCC3(CC(F)(F)C(F)(F)S3)C1C2 | 0 |
CN(C)C=Nc1cccc2c1NSN2 | 0 |
CN(C)C=NCc1ccc2c(c1)OCO2 | 1 |
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