smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC=C(Br)c1ccc2c(c1)OCO2 | 0 |
CCOC(=O)C(C)(NC(=O)c1ccc(NCc2ccc3nc(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)c3c2)cc1)C(=O)OCC | 0 |
O=C1CC(=O)N2C(=O)CC(=O)N12 | 0 |
CC1(C)C(=O)N2C(=O)CC(=O)N2C1=O | 0 |
CN1NC(c2ccccc2)=C(C#N)C(=O)CC1c1cccs1 | 0 |
CN1NC(c2ccccc2)=C(C#N)C(=O)CC1c1ccccc1 | 0 |
C=CCNC(=Nc1cccc(C(=O)O)c1)S[Au].[NaH] | 0 |
N[Ru-4](N)(N)(N)(N)[I-].[I-] | 0 |
Cc1noc2c1CC(=O)c1ccccc1OC2 | 0 |
CCCCCCCCCCCCCC(=O)CBr | 0 |
CC(=O)Nc1n[n+]([O-])c2cc(C)ccc2[n+]1[O-] | 0 |
Nc1nnc2ccc(Cl)cc2[n+]1[O-] | 0 |
Cc1cc[n+]2c(c1)-c1cc(C)cc[n+]1CC2.[Br-] | 0 |
CC(C)(C)c1cc[n+](C[n+]2ccc(C(C)(C)C)cc2)cc1.[I-] | 0 |
[O-][n+]1nc(N2CCOCC2)nc2ccccc21 | 0 |
Nc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] | 0 |
C=CCOc1ccc(N)c([N+](=O)[O-])c1 | 0 |
Cc1cc2nc(N)n[n+]([O-])c2cc1C | 0 |
Cl.Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O | 0 |
NC(=O)c1csc(C2OC(COP(=O)(O)CP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)n1 | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(N=[N+]=[N-])cc2)C1c1ccccc1C(F)(F)F | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])CC2 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccc(N=[N+]=[N-])cc1)CC2 | 0 |
NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
COc1cc(C2OC(=O)C3C(c4ccc(O)c(OC)c4)OC(=O)C23)ccc1O | 0 |
COc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OC | 1 |
Cc1c2c(cc3c1C(=O)C(=O)C1=C3OCC1C)C(C)(C)CCC2 | 0 |
CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O | 0 |
COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34.Cl | 0 |
COC(=O)C1(COCc2ccccc2)CCCC2OC21 | 0 |
NC(C(=O)O)C(O)C(=O)O | 0 |
O=c1c2ccccc2c(=O)n2n1P(Cl)CP2Cl | 0 |
NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl | 0 |
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH] | 0 |
CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1 | 0 |
COC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)OC(c1ccccc1)(C(C)(C)C)N2 | 0 |
CCCCCCCCCCC#CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | 0 |
CSc1ccc(C=C2CNCC(=Cc3ccc(SC)cc3)C2=O)cc1.Cl | 0 |
COC1(OC)C=NN=C2NC=CN21 | 0 |
CCCCCCCCCCC=CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | 0 |
CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CN(C)CCSc1cccc(-c2cc(-c3cccc(SCCN(C)C)c3)ncn2)c1 | 1 |
CN(C)CCSc1ccc(-c2ccc(-c3ccc(SCCN(C)C)cc3)nn2)cc1 | 1 |
CN(C)CCNCc1ccc(-c2cccc(-c3ccc(CNCCN(C)C)cc3)n2)cc1 | 1 |
CN(C)CCSc1cccc(-c2cc(-c3cccc(SCCN(C)C)c3)nc(SCCN(C)C)n2)c1 | 0 |
Cc1cnc(SCCN(C)C)nc1-c1ccc(-c2nc(SCCN(C)C)ncc2C)s1 | 0 |
CN(C)CCSc1cccc(-c2cc(-c3cccs3)nc(SCCN(C)C)n2)c1 | 0 |
CN(C)CCNc1nc(-c2cccs2)cc(-c2cccs2)n1 | 0 |
Cc1cnc(SCCN(C)C)nc1-c1cccs1 | 0 |
Cc1cnc(SCCN2CCN(C)CC2)nc1-c1cc2ccccc2s1 | 0 |
CN(C)CCSc1nccc(-c2cc3ccccc3s2)n1 | 0 |
CN1CCN(CCSc2nccc(-c3cc4ccccc4s3)n2)CC1 | 0 |
CN(C)CCSc1nnc(-c2cccs2)c2ccccc12 | 0 |
CN(C)CCSc1nc(-c2cccs2)c2ccccc2n1 | 0 |
CN1CCN(CCSc2nnc(-c3ccc4ccccc4c3)c3ccccc23)CC1 | 0 |
CN1CCN(CCSc2nnc(-c3cc4ccccc4s3)c3ccccc23)CC1 | 0 |
CCCCCCCCCCCCC(Br)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH] | 0 |
Nc1nc(O)c2ncn(C3CCC(CO)O3)c2n1 | 1 |
N.[N-]=[N+]=[N+]=C1CC(n2ccc(=N)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O | 1 |
COc1cc(C=C2Cc3ccccc3C2=O)ccc1O | 0 |
O=C1C=CSc2ccccc2N1 | 0 |
COC1=Nc2ccccc2S(=O)(=O)C=C1 | 0 |
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 0 |
CS(=O)(=O)c1nc(NCCc2ccccc2)c2cnn(C3CCCCO3)c2n1 | 0 |
[O-][n+]1cn[n+]([O-])c2ccccc21 | 0 |
[Cl-].c1ccc(-c2cc[n+]3c4c2ccc2c(-c5ccccc5)cc[n+](c24)[Rh-4]324([n+]3ccc(-c5ccccc5)c5ccc6c(-c7ccccc7)cc[n+]2c6c53)[n+]2ccc(-c3ccccc3)c3ccc5c(-c6ccccc6)cc[n+]4c5c32)cc1 | 1 |
O=c1oc(-c2ccccc2)cn1-c1ccccc1 | 0 |
C=C1N2C(CO)C(c3ccccc3)OC2(C)CCC1(C)Cc1ccccc1 | 0 |
CC(O)C(NC(=O)C(CCCN)NC(=O)C(CC(O)CNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NC(CC(O)CNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
CC(O)C(NC(=O)C(CCCN)NC(=O)C(CC(O)CNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NC(CC(O)CNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.CC(O)C(NC(=O)C(CCCN)NC(=O)C(CC(O)CNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
COC1=C(OC)C(=O)C2=C(OCCCO2)C1=O | 0 |
C1CN(C2=[S+][Cu-3]3([S+]=C(N4CCOCC4)[SH+]3)[SH+]2)CCO1 | 0 |
CN1CCN(C2=[S+][Cu-3]3([S+]=C(N4CCN(C)CC4)[SH+]3)[SH+]2)CC1 | 0 |
C[N+](C)(C)CCOP(=O)(O)OP(O)(=[OH+])OCC1CCC(n2ccc(=N)[nH]c2=O)O1.[LiH] | 1 |
N=c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1.[LiH] | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1 | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1 | 0 |
O=C1C(=Cc2cccc(O)c2)COc2ccccc21 | 0 |
COc1ccc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)c(OC)c1.COc1ccc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)c(OC)c1 | 0 |
COc1cccc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)c1 | 0 |
COc1cccc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)c1OC | 0 |
COc1ccccc1C1c2cc3c(cc2OC(O)(CO)C1C(=O)O)OCO3.COc1ccccc1C1c2cc3c(cc2OC2(O)COC(=O)C12)OCO3 | 0 |
CC(C)(C)c1cc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)cc(C(C)(C)C)c1O | 0 |
COc1ccc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)c(OC)c1OC.COc1ccc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)c(OC)c1OC | 0 |
Cc1nc2c(N)c3nc(C)n(N)c(=O)c3cc2c(=O)n1N | 0 |
C=CCOC(=O)N(C)CC(OC(=O)C(C)(C)C)C1(c2ccc3c(c2)OCO3)C=CC(=O)C=C1 | 0 |
CCC(=O)C(C)C(=O)C(=O)NCCNC(=O)C(=O)C(C)C(=O)CC | 0 |
Nc1nc(O)c2c(n1)NCC(COP(=O)(O)OP(=O)(O)O)=N2 | 0 |
CC1(C)C(=O)C(C(Cl)(Cl)Cl)=C(Cl)C(=O)C1(Cl)Cl | 0 |
Cc1oc2c(c(=O)c1C)CN(Cc1ccccc1)CC2 | 0 |
Cc1csc2nc(-c3ccccc3)c(C=NNC(=O)CN(C)C)n12 | 0 |
Cc1cc(C)c(S(=O)(=O)ONC(=O)OC(C)(C)C)c(C)c1 | 0 |
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO | 0 |
[Br-].c1ccc(C[n+]2ccc3c(c2)CCCC3)cc1 | 0 |
CCOC(=O)c1cncc(C#N)c1 | 0 |
C=C1CCC(=O)NC1=O | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4CCC1C4(Cl)C32 | 0 |
O=C1C2CCc3cnn(-c4ccccc4)c3C2C(=O)N1c1ccccc1 | 0 |
O=[N+]([O-])c1cc(C=NNS(=O)(=O)c2ccc(F)cc2)c(O)c([N+](=O)[O-])c1 | 0 |
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