smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(C(Cl)=Cc2cc(OC)ccc2OC)cc1 | 0 |
COc1ccc(C(Cl)=Cc2ccc(Cl)c(Cl)c2)cc1 | 0 |
CCOc1ccc(C=C(Cl)c2ccc(OC)cc2)cc1 | 0 |
CCOc1ccc(C=C(Cl)c2ccc(OC)c(OC)c2)cc1 | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2)cc1OC | 0 |
O=c1c2c(c1=O)-c1ccccc1CN2 | 0 |
CSC1C=C(C(C)C)CCC1(C)SC | 0 |
CSC1(C)CC2C(CC1N1CCCCC1)C2(C)C | 0 |
CSC1(C)CC2C(CC1N1CCOCC1)C2(C)C | 0 |
CSC1CC2C(CC1(C)O)C2(C)C | 0 |
CC(C)SC1CC2C(CC1(C)O)C2(C)C | 0 |
CC1(O)CC2C(CC1SCc1ccccc1)C2(C)C | 0 |
CC1(O)CC2C(CC1SCCO)C2(C)C | 0 |
CC12CC3C(CC1SCC(=O)O2)C3(C)C | 0 |
CC1(O)CC2C(CC1SC1CC3C(CC1(C)O)C3(C)C)C2(C)C | 0 |
CC1(S)CC2C(CC1Sc1ccccc1)C2(C)C | 0 |
CC1(Cl)CC2C(CC1Sc1nnnn1-c1ccccc1)C2(C)C | 0 |
CC(C)=CCSC1CC2C(CC1(C)O)C2(C)C | 0 |
COC1=CCC=C(CC2NCCc3cc(OC)c(OC)cc32)C1 | 0 |
COP(=O)(OC)C(C#N)=Cc1ccoc1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccc1O | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccs1 | 0 |
CCOP(=O)(OCC)C(C#N)=CC=Cc1ccco1 | 0 |
CCOP(=O)(C=Cc1cc(OC)ccc1OC)OCC | 0 |
CCOC(=O)C(=Cc1ccc2ccccc2c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cc(OC)ccc1OC)P(=O)(OCC)OCC | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc2ccccc2c1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(C)o1 | 0 |
CCOC(=O)C(=Cc1ccc(C)o1)P(=O)(OCC)OCC | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(CO)o1 | 0 |
CCOCc1ccc(C=C(C#N)P(=O)(OCC)OCC)o1 | 0 |
CCOC(=O)C(=Cc1ccccc1OC)P(=O)(OCC)OCC | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cc(OC)ccc1OC | 0 |
N#CC=Cc1ccc2ccccc2c1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccoc1 | 0 |
CC1=NC(=Cc2ccco2)C(=O)O1 | 0 |
COP(=O)(OC)C(C#N)=Cc1ccco1 | 0 |
CCOC(=O)C(=Cc1ccoc1)P(=O)(OCC)OCC | 0 |
NC(=O)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
CCCCNC(=O)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)NC1CCCCC1 | 0 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)Nc1ccccc1 | 0 |
NC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
C=CCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
COc1ccc(OC)c(CCc2ccccc2CC(=O)O)c1 | 0 |
COc1ccc2c(c1)C(=O)Cc1ccccc1CC2 | 0 |
COc1cccc2c1CCc1ccccc1CC2=O | 0 |
COc1ccc(CCc2ccccc2CC(=O)O)cc1 | 0 |
O=C(O)Cc1ccccc1CCc1ccccc1Cl | 0 |
O=C1Cc2ccccc2CCc2ccsc21 | 1 |
O=C1C(c2ccccc2)=C(O)c2cccc3cccc1c23 | 0 |
CN(C)c1nc(Oc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1 | 0 |
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)CP(=O)(OC(C)C)OC(C)C | 0 |
CC(C)(C)OC(=O)NCCc1cccc2c1oc1c(CCC(=O)O)cccc12.[NaH] | 0 |
O=C(O)CCc1cccc2c1oc1c(CCC(=O)O)cccc12 | 0 |
COP12(OC)NC(=O)OC1(C(F)(F)F)c1ccccc1O2 | 0 |
CCOP12(OCC)NC(=O)OC1(C(F)(F)F)c1ccccc1O2 | 0 |
O=C1NP23(OCCO2)Oc2ccccc2C3(C(F)(F)F)O1 | 0 |
CC1(C)OP23(NC(=O)OC2(C(F)(F)F)c2ccccc2O3)OC1(C)C | 0 |
O=C1OC2(CC1C1(O)C3CC4CC(C3)CC1C4)C1CC3CC(C1)CC2C3 | 0 |
CC1(C)OC(COP2OCCO2)C(COP2OCCO2)O1 | 0 |
O=C1C(c2ccc([N+](=O)[O-])cc2)=C(Cl)C(=O)c2c(O)cccc21 | 0 |
O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2c(O)cccc21 | 0 |
COC(=O)C1=C(C)N2CCOC2(C)C(C(=O)OC)C1c1ccc[nH]1 | 0 |
COC(=O)C1=C(C)N2CCOC2CC1c1ccccc1 | 0 |
COC(=O)C1=C(C)N2CCSC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | 0 |
COC(=O)C1=C(C)N2CCCOC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | 0 |
CCOC(=O)C1=C(C)N2CCCOC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | 0 |
COC1=NCc2ccccc2-c2ccccc21 | 0 |
CN=c1ssc(=S)n1C(C)C | 0 |
On1c(-c2ccccc2)c(-c2c(-c3ccccc3)n(O)c3ccccc23)c2ccccc21 | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)O | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(N)=O | 0 |
CNC(=O)C(C)Oc1ccc(OCC2CCCCC2)cc1 | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCCO | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)N(CCO)CCO | 0 |
CC(O)CNC(=O)C(C)Oc1ccc(OCC2CCCCC2)cc1 | 0 |
COc1ccc(NC(=O)C(C)Oc2ccc(OCC3CCCCC3)cc2)cc1 | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCc1ccco1 | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 | 0 |
COc1nc(OC)nc(Sc2ccc(Sc3ccc(Sc4nc(OC)nc(OC)n4)cc3)cc2)n1 | 0 |
CC1C2CC3(C(C)C(=O)CC3(O)C13COC3=O)C(O)C(=O)O2 | 0 |
CC1CC(O)C2(O)C13CC(OC(=O)C3O)C(C)(O)C21COC1=O | 0 |
CC(=O)[O-].Clc1ccc2c(c1)C=[N+]1CC[N+]3=Cc4cc(Cl)ccc4[OH+][Mn+3]13[OH+]2 | 0 |
CC(=O)[O-].O=[N+]([O-])c1ccc2c(c1)C=[N+]1CC[N+]3=Cc4cc([N+](=O)[O-])ccc4[OH+][Mn+3]13[OH+]2 | 0 |
C1=[N+]2CCNCC[N+]3=Cc4ccccc4[OH+][Mn+3]23[OH+]c2ccccc21.CC(=O)[O-] | 0 |
CC=Cc1cc(=O)c(C2OC(=O)c3cc(OC)cc(OC)c32)co1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cc(O)ccc1O | 0 |
CCCCOP(=O)(OCCCC)C(C#N)=Cc1ccco1 | 0 |
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccccc2)n1 | 0 |
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccc(Cl)cc2)n1 | 0 |
O=S(=O)(O)c1cc(N=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 0 |
C[N+](C)(C)C.O=S(O)(=[OH+])c1cc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O[Zn]Cl)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O[Zn]Cl)cc1S(=O)(O)=[OH+] | 1 |
CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1 | 0 |
CCCCC(N)CSSCC(N)CCCC.Cl | 0 |
Cl.NC(CSSCC(N)Cc1ccccc1)Cc1ccccc1 | 0 |
CSc1nc(C)c(Br)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2nc(SC)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1 | 0 |
CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSc1nc(C)cc(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
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