smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
NC(Cc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
CCCCOC(=O)C1CN2C=CC=NC2=NC1(C(F)(F)F)C(F)(F)F | 0 |
CCCCOC(=O)C1CN2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 | 0 |
CC(=O)C=C1Nc2sc(C)c(C)c2C(=O)S1 | 0 |
Cc1nc2c(O)nc3ccccc3c2o1 | 0 |
Cc1nc2c(=O)n(-c3ccccc3)c3ccccc3c2o1 | 0 |
Cc1nc2c(=O)n3c4c(cccc4c2o1)CCC3 | 0 |
CN(C)CC(O)CNC(=O)Nc1ccccc1 | 0 |
O=C(CCc1ccccc1)ON1C(=S)NC(c2ccccc2)(c2ccccc2)C1=S | 0 |
CCCCCCCCCCCCCCCC(=O)ON1C(=S)NC(C)(c2ccccc2)C1=S | 0 |
O=C(CCc1ccccc1)ON1C(=S)C(c2ccccc2)(c2ccccc2)N=C1Sc1ccccc1 | 0 |
COc1ccc(-c2nc3ccccc3c(=S)n2OC(C)=O)cc1 | 0 |
CC(=O)On1c(-c2ccccc2)nc2ccccc2c1=S | 0 |
O=C(CCc1ccccc1)On1c(-c2ccccc2)nc2ccccc2c1=S | 0 |
On1c(-c2ccccc2)nc2ccccc2c1=S | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(F)C2O)cc1F | 1 |
Cc1nn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]c1=O | 0 |
O=c1cnn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1 | 0 |
[Cl-].c1ccc([PH]2(c3ccccc3)CCN[Pt-2]23NCC[PH]3(c2ccccc2)c2ccccc2)cc1 | 0 |
C[N+]1(C)CC[PH](c2ccccc2)(c2ccccc2)[Pd-2]12[N+](C)(C)CC[PH]2(c1ccccc1)c1ccccc1.[Cl-] | 0 |
N#Cc1c(S)nc(-c2ccccc2)nc1SCc1ccccc1 | 0 |
N#CC(=C1N=C(c2ccccc2O)Oc2ccccc21)c1ccc([N+](=O)[O-])cc1 | 0 |
N#Cc1c(-c2ccccc2)nc(-c2ccccc2)sc1=S | 0 |
O=C1C=CC=CC1=C1N=C(c2ccccc2OCC(=O)c2ccccc2)SS1 | 0 |
O=C1C=CC=CC1=C1N=C(c2ccccc2OCC(=O)c2ccc(Br)cc2)SS1 | 0 |
COc1ccccc1-c1n[nH]c(-c2ccccc2O)n1 | 0 |
Oc1ccccc1-c1n[nH]c(-c2ccccc2O)n1 | 0 |
CCOC(=O)c1c(SC)nc(-c2ccc(Cl)cc2)sc1=N.[O-][Cl+3]([O-])([O-])O | 0 |
CCOC(=O)C1=CNC2=NC3CCCCC3N2C1=O | 0 |
CCOC(=O)C1=CN2C(=NC3CCCCC32)NC1=O | 0 |
CCOC(=O)C1=C(N)N2C(=NC3CCCCC32)N=C1 | 0 |
C1=C(c2ccccc2)NC2=NC3CCCCC3N2C1c1ccccc1 | 0 |
Clc1ccc(C2=CC(c3ccccc3)N3C(=NC4CCCCC43)N2)cc1 | 0 |
Clc1ccc(C2=C(c3ccccc3)C(c3ccc(Cl)cc3)N3C(=NC4CCCCC43)N2)cc1 | 0 |
CC1=CC(c2ccccc2)n2c(nc3cc4ccccc4cc32)N1 | 0 |
c1ccc(C2C3=C(CCCC3)Nc3nc4cc5ccccc5cc4n32)cc1 | 0 |
CCCCN1C(CO)C(O)C(O)C(O)C1CO | 0 |
Cc1c(C#N)c(=N)oc2ccccc12 | 0 |
Cc1cc2oc(=N)c(C#N)c(C)c2cc1C | 0 |
C=C1c2ccccc2Oc2nc3nc(N)c(C#N)c(N)c3c(N)c21 | 0 |
N#Cc1c(N)cc2c3ccccc3oc3c(C#N)c(N)nc1c32 | 0 |
CC12NC(=C(C#N)C#N)C(C#N)=C3NC(N)=C(C#N)C(=C31)Oc1ccccc12 | 0 |
Cc1c(-c2[nH]c(N)c(C#N)c(=N)c2C#N)c(=O)oc2ccccc12 | 0 |
N#Cc1c(N)nc2c3c1NC(=O)C(C(N)=O)C3c1ccccc1O2 | 0 |
NC1=CC(=O)NC(=O)c2c(c3ccccc3oc2=O)C1 | 0 |
CCOC(=O)CC1(N)CC2c3ccccc3OC(=O)C2C(=O)N1 | 0 |
Cc1c(C(N)=C(C#N)C#N)c(=N)oc2ccccc12 | 0 |
COc1cc(OC)cc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)c1 | 0 |
COc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1 | 0 |
O=C(O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1 | 0 |
COc1cc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc(OC)c1OC | 0 |
CCOC(=O)C(C)c1nc2cc(C(F)(F)F)ccc2nc1O | 0 |
CCOC(=O)C(C)c1nc2ccc(C(F)(F)F)cc2nc1O | 0 |
CCOC(=O)C(C)c1nc2cc(F)c(F)cc2nc1O | 0 |
CCOC(=O)Cc1nc2cc(F)c(F)cc2nc1O | 0 |
CCOC(=O)C=C1Nc2cc(F)c(F)cc2NC1=O | 0 |
CCc1nc2ccc(C(F)(F)F)cc2nc1O | 0 |
CCc1nc2cc(F)ccc2nc1O | 0 |
Cc1nc2cc(F)c(F)cc2nc1O | 0 |
Cc1nc2cc(C(F)(F)F)ccc2nc1O | 0 |
CC(C)CC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | 0 |
CC=CC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | 0 |
c1cnc2c(SCC3CCCN4CCCCC34)cccc2c1 | 0 |
C[N+]12CCCCC1C(COC(=O)COc1ccc(Cl)cc1Cl)CCC2.[I-] | 0 |
Cl.O=C(OCC1CCCN2CCCCC12)c1ccc(Cl)cc1 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | 0 |
O=C(NCC1CCCN2CCCCC12)C(Cl)(Cl)Cl | 0 |
C[N+]12CCCCC1C(CN1C(=O)CCCC1=O)CCC2.[I-] | 0 |
CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl | 0 |
COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | 0 |
Nc1cccc(OCC2CCCN3CCCCC23)c1 | 0 |
CN(C)C(=O)OCOP(=O)(OCOC(=O)N(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | 0 |
Cc1cn(C2CCC(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(COCCOP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c(=O)[nH]c1=O | 0 |
O=C(CN1CCCCC1)OCOP(=O)(OCOC(=O)CN1CCCCC1)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | 0 |
CC(C)(C)C(=O)OC1CCOP(=O)(OCC2OC(n3cc(F)c(=O)[nH]c3=O)CC2O)O1 | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1OC(N2C=CC(N)NC2=O)CC1F | 1 |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2ccc(=O)[nH]c2=O)O1 | 1 |
CC(C)(C)C(=O)OCOP(=O)(O)OCC1CCC(N2C=CC(N)NC2=O)O1 | 1 |
COc1ccc(C(Nc2nc(O)c3ncn(COCCOP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c3n2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCCOCn1cnc2c(O)nc(N)nc21)OCOC(=O)C(C)(C)C | 0 |
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2 | 0 |
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 | 0 |
CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1 | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | 0 |
COCOc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)OC)c(OCOC)c2C)c(OCOC)c1C=O | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=NO)c2O)c(C)c1O | 0 |
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=NNc3ccccc3)c2O)c(C)c1O | 0 |
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C | 0 |
COCC1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O | 0 |
COCC1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=NNC(=O)c1ccncc1 | 0 |
N=C1NN(c2ccccc2)C2(O)c3ccncc3C3=NN(c4ccccc4)C(=O)C132 | 0 |
CC1=C(C#N)C(=O)N(N=Cc2ccc(Cl)cc2)C(=O)C1=c1oc(=C2C(=O)N(N=Cc3ccc(Cl)cc3)C(=O)C(C#N)=C2C)c2nccnc12 | 0 |
CCOC(=O)C1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)C(C#N)(C(=O)OCC)C4=O)cc2C1=O.[Br-] | 0 |
CC(=O)c1c2n(n(-c3ccccc3)c1=O)C(=O)c1nccnc1-2 | 0 |
CC(=O)O.CC(=O)OC(=C(C#N)C#N)c1nccnc1C(C)=O | 0 |
CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)O | 0 |
CC(=O)O.CCOC(=O)C(C(N)=O)=C(O)c1cnccn1 | 0 |
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