smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#CC(=Cc1cccc(Cl)c1Cl)c1ccccc1 | 0 |
N#CC(=Cc1ccc2ccccc2c1)c1ccccc1 | 0 |
N#CC(=Cc1cc2ccccc2c2ccccc12)c1ccccc1 | 0 |
Cc1ccc(C=C(C#N)c2ccccc2)cc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)C=Cc2ccccc2)CC1=Cc1ccccc1 | 0 |
C[N+](C)(C)CCC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.[Br-] | 0 |
CC(=O)CC[N+](C)(C)C.[I-] | 0 |
CN(C)CC1CCCC1=NOC(=O)c1ccccc1.Cl | 0 |
O=C(Nc1ccccc1)ON=C1CCCCC1=Cc1ccccc1 | 0 |
CN(C)CC1CC(=O)C(CN(C)C)CC1=O.Cl | 0 |
CN(C)CC1CCCC1=NO | 0 |
CN(C)CC1CCCCC1O.Cl | 0 |
C[N+](C)(C)CC1CCCCC1O.[I-] | 0 |
O=C1C(=Cc2ccc(Cl)c(Cl)c2)CNCC1=Cc1ccc(Cl)c(Cl)c1 | 0 |
C=CC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1 | 0 |
CN(C)CCC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1.Cl | 0 |
Cl.O=C1C(=Cc2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)CC1=Cc1ccc(Cl)c(Cl)c1 | 0 |
CC(C)C1NC(=O)c2ccccc2S1 | 0 |
CC(=O)Nc1cc(Cl)cc2[nH]c(C)nc12.Cl | 0 |
CN1C(=O)C(C)(O)Sc2ccccc21 | 0 |
O=S(=O)(O)c1ccc(NN=Cc2ccccc2)cc1.[NaH] | 0 |
COc1ccc(C=NNc2ccc(S(=O)(=O)O)cc2)cc1.[NaH] | 0 |
COc1ccc(C=NNc2nc(C)c(C)s2)cc1 | 0 |
NNc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | 0 |
O=[N+]([O-])c1cccc(C=NNc2ccc(S(=O)(=O)O)cc2)c1.[NaH] | 0 |
CCCN=C(NNC(N)=O)C(C)=O | 0 |
CCOC(CC(=O)NCCNC(C)=O)OCC | 0 |
CC(=O)C(=N)Nc1ccccc1 | 0 |
CC(=O)C(=N)NCc1ccccc1 | 0 |
CCCN=C(C(C)=O)N(C)C | 0 |
CCCNC(=N)C(C)=O | 0 |
CCOC(=O)C=CSC(C)(C)C(N)C(=O)O | 0 |
CN1C(=O)C(C)(O)c2ccccc21 | 0 |
CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21 | 0 |
O=C(O)CCN1c2ccccc2Sc2ccccc21 | 0 |
COC(=O)CCN1c2ccccc2Sc2ccccc21 | 0 |
CN1CCN(C(=O)CCN2c3ccccc3Sc3ccccc32)CC1 | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 | 0 |
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(F)C2O1 | 0 |
CC1(C)OC2OC(C(COC(=O)c3ccccc3)OC(=O)c3ccccc3)C(F)C2O1 | 0 |
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(Cl)C2O1 | 0 |
Nc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1 | 0 |
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] | 0 |
O=C(O)C=CSc1ccccc1C(=O)O | 0 |
O=C(CS)NCCNC(=O)CS | 0 |
O=C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCNC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
O=C1CSSCC(=O)NCCCN1 | 0 |
O=C1CCSSCCC(=O)NCCN1 | 0 |
O=C1CCSSCCC(=O)NCCCN1 | 0 |
CN1CCN(C)C(=O)CSSCC1=O | 0 |
COC(=O)CCSSCCC(=O)OC | 0 |
COC(=O)CSSCC(=O)OC | 0 |
Cc1cc(=O)n(-c2ccccc2)c(=O)n1-c1nc2ccccc2[nH]1 | 0 |
Cc1cc(=O)n(-c2ccccc2)c(=S)n1-c1nc2ccccc2[nH]1 | 0 |
Cc1cc(=O)[nH]c(=S)n1-c1nc2ccccc2o1 | 0 |
Cc1c(N=Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)c(=O)n1-c1nc2ccccc2[nH]1 | 0 |
Cc1ccc(N=Nc2c(C)n(-c3ccc4scnc4c3)c(=S)n(-c3ccccc3)c2=O)cc1 | 0 |
Cc1c(N=Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)c(=S)n1-c1nc2ccccc2s1 | 0 |
CC1(C)CC2C(O)C(CO)=C3CC(O)C3(C)C2C1 | 0 |
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(C2)NCC3.Cl | 0 |
NC(=O)NC1C(C(N)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
CCOC(=O)C1C(NC(N)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
NC(=O)NC1C(C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
O=[Se]1[OH+][Pt-2]2(NC3CCCCC3N2)[OH+]1 | 0 |
COC(=O)c1cc(O)ccc1NC(=O)c1ccc(O)cc1 | 0 |
CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1 | 0 |
CCOC(O)=C(c1nc2ccccc2s1)c1ncnc2[nH]cnc12 | 0 |
CCOC1CC2OC(=O)C1C=C2C(=O)OC | 0 |
COC(=O)C1=CC2C(=O)OC1C1C(=O)NC(=O)C21 | 0 |
COC(=O)C1=CC2C(=O)OC1CC2C#N | 0 |
CC(=O)OC1CC2C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C | 0 |
CC1(CO)OC(n2cc(C(=O)NC(=O)OCc3ccccc3)c(=O)[nH]c2=O)CC1O | 0 |
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O | 0 |
CCc1occc(=O)c1O | 0 |
Cc1cn(C2C=CC(=O)C(C)O2)c(=O)[nH]c1=O | 0 |
COc1ccc2c(c1)NC1(O)c3ccccc3C(=O)C21O | 0 |
CC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)N(CCCl)N=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)N(CCCl)N=O)C(O)C1O | 0 |
CC(=O)N1N=C(c2ccc(N=Nc3c(C)nn(-c4ccccc4)c3C)cc2)OC1c1ccc(Cl)cc1 | 0 |
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(C)=O)C2OC(=O)c1ccccc1)C4(C)O | 0 |
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(C)=O)C2OC(=O)c1ccccc1)C4(C)O | 0 |
CC(=O)OCC12C(OC(=O)c3ccccc3)C(O)C3OC(=O)C(C)CCc4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O | 0 |
CC(=O)OCC12C(OC(=O)c3ccccc3)C(O)C3OC(=O)C(C)CCc4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O | 0 |
CN1CCCC1=Nc1scc(-c2ccc(Br)cc2)[n+]1-c1ccccc1.[Br-] | 0 |
Cl.NCCCN(CCCN)CCCNCc1c2ccccc2c(CNCCCN(CCCN)CCCN)c2ccccc12 | 1 |
Cl.NCCNCc1c2ccccc2c(CNCCN)c2ccccc12 | 0 |
Cl.NCCCNCc1c2ccccc2c(CNCCCN)c2ccccc12 | 0 |
Cl.NCCNCCNCc1c2ccccc2c(CNCCNCCN)c2ccccc12 | 1 |
Cn1c(=O)c2c(n(C)c1=O)=NC=c1c(=O)n(C)c(=O)n(C)c1=NC=2 | 0 |
O=C(O)CCC(NC(=O)c1ccc(-n2nc3ccc(=O)cc-3[nH]c2=O)cc1)C(=O)O | 0 |
Nc1nc(O)c2ncn(CCN(CCCl)CCCl)c2n1 | 0 |
COc1ccc2c(=O)c(C)c(C=Cc3ccco3)oc2c1 | 0 |
CC1=C2[OH+][AlH3-3]34([O+]=C2C=CN1C)([O+]=C1C=CN(C)C(C)=C1[OH+]3)[O+]=C1C=CN(C)C(C)=C1[OH+]4 | 0 |
Cc1cc(O)c2c(c1)CC(O)C1=C2C(=O)c2c(O)ccc(OC3CC(O)C(OC4CC(OC5CCC(OC6CC(O)C(OC7CC(OC8CCC(O)C(C)O8)C(O)C(C)O7)C(C)O6)C(C)O5)C(O)C(C)O4)C(C)O3)c2C1=O | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12.Cl | 0 |
CN(C)CCNC(=O)c1nc([N+](=O)[O-])cn1C.Cl | 0 |
N[Co-4](N)(N)(N)([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])O | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12.Cl | 0 |
COc1cc(OC)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.