smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=S(=O)(C=NN=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1
| 0 |
COC1OC2COC(c3ccccc3)OC2C2NC(=N)N([N+](=O)[O-])C12OS(C)(=O)=O
| 0 |
Nc1nc(N)c(CCCc2ccccc2)c(N)n1
| 0 |
COC1OC2COc3ccccc3OC2C2NC(=N)SC12
| 1 |
COC1OC2COc3ccccc3OC2C2C1N2C(N)=O
| 0 |
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCOc1ccc([N+](=O)[O-])cc1
| 0 |
COC1OC2COc3ccccc3OC2C(NC#N)C1OC
| 0 |
COC1OC2COc3ccccc3OC2C(NC(N)=S)C1OC
| 0 |
CC(=O)Nc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
Nc1ncc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(N)n1
| 0 |
Cc1nc(N)nc(N)c1CCCCc1ccc(N)cc1.O=S(=O)(O)O
| 0 |
COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1
| 0 |
COc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)c(OC)c1OC
| 0 |
OCC(Oc1ccccc1)C(O)C(O)C(CO)Oc1ccccc1
| 0 |
Oc1c(Br)cc(Br)cc1C=CNC(=S)NC1CC2CC1C1C=CCC21
| 0 |
O=C(O)C=CC(=O)Nc1ccccc1-n1cccc1
| 0 |
O=C1CSC(=S)N1Cc1ccncc1
| 0 |
O=C(NN=Cc1ccco1)c1cccnc1
| 0 |
O=C1CSC(=S)N1c1ccc2c(c1)OCO2
| 0 |
COc1ccc(C(Nc2ccc([N+](=O)[O-])cc2)P(=O)(c2ccccc2)c2ccccc2)cc1
| 0 |
Clc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3)c2c1
| 0 |
Clc1ccc(Cl)c(-c2csc(-c3cccnc3)n2)c1
| 0 |
O=C(NN=Cc1cccc2ccccc12)c1cccnc1
| 0 |
C=COCCC(C(=O)OCC)C(=O)OCC
| 0 |
CCOC(=O)C(CCc1ccccn1)C(C)=O
| 0 |
COc1cc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc(OC)c1OC
| 0 |
CCOC(=O)C(Cc1ccccc1[N+](=O)[O-])C(=O)OCC
| 0 |
CC(C)c1oc(=O)cc2c1C(O)C1OC(=O)C3(C)C(O)C4OC4C2(C)C13
| 0 |
C=C1CC[N+]2(CC(C)C)CCCC12
| 0 |
CCC[N+]12CC=C(CO)C1C(O)CC2
| 0 |
O=C(C[N+]12CC=C(CO)C1C(O)CC2)c1ccc(Br)cc1
| 0 |
O=C(C[N+]12CCC(O)C1C(CO)CC2)c1ccc(Br)cc1
| 0 |
CC1(C)NC(=N)NC(=N)N1c1cccc(C=C(C#N)c2ccccc2)c1
| 0 |
Nc1ncnc2nc(-c3ccc(C[PH](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c12
| 0 |
O=S(=O)(F)c1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C(COc1ccc(Cl)cc1)c1ccccc1
| 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(C=Cc2ccc([N+](=O)[O-])cc2)n1
| 0 |
O=C1c2ccccc2C(=O)N1CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=C(NCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
| 0 |
O=[N+]([O-])c1ccc(OCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1
| 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(C=O)n1
| 0 |
O=S(=O)(F)c1ccc(Cl)cc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
O=S(=O)(F)c1cccc(Cl)c1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
Nc1nc(N)c(CCCCc2ccc([N+](=O)[O-])cc2)c(N)n1
| 0 |
N#CC(=Cc1cccc(N)c1)c1ccccc1
| 0 |
COc1ccccc1CN1CC(C)N(N=Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N3)O5)C(C)C1
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC(C)N(Cc6ccccc6)C(C)C5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(O)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC(C)N(C(=O)c6ccccc6)C(C)C5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C(C)C(O)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COc1ccc(Cl)cc1NC(=O)c1ccco1
| 0 |
O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)C(Cl)(Cl)Cl
| 0 |
COc1ccc(C)cc1NC(=O)C(Br)C(Br)C(=O)O
| 0 |
O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
| 0 |
O=C(C=Cc1ccccc1)NC(=S)NCc1ccco1
| 0 |
O=C(Nc1ccc([N+](=O)[O-])cn1)Nc1cc([N+](=O)[O-])ccc1F
| 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CCCCC1C
| 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1onc(C)c1C
| 0 |
COc1ccc(OC)c(NC(=O)Nc2nccs2)c1
| 0 |
COc1ccc(NC(=O)Nc2onc(C)c2C)c(Cl)c1
| 1 |
CCOc1ccccc1-n1c(-c2ccc([N+](=O)[O-])cc2)csc1=NC(=O)c1cccc([N+](=O)[O-])c1
| 0 |
O=C(Nc1ccccc1C(F)(F)F)OCCN1CCNC1=S
| 0 |
Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1
| 0 |
Cc1ccnc(NC(=O)Nc2cc(F)ccc2F)c1
| 0 |
CCCCN1C(=O)C(=O)N(c2ccccc2C(F)(F)F)C1=O
| 0 |
C=CCN(CC=C)C(=O)Nc1ccc(C(=O)NN=Cc2cccc(OC)c2OC)cc1
| 1 |
Cc1noc(NC(=O)Nc2ccccc2C(F)(F)F)c1C
| 0 |
CCOP(OCC)SSCn1nc2ccc3ccccc3n2c1=O
| 0 |
O=C(O)CSc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
| 0 |
Cc1cc(NC(=O)Nc2ccc(F)cc2)no1
| 0 |
Cc1c(NC(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
| 0 |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
| 0 |
O=C(Nc1ccc(F)cc1)N(C1CCCCC1)C1CCCCC1
| 0 |
O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2ccccc2)cc1
| 0 |
O=C(Nc1nccs1)Nc1cc(C(F)(F)F)ccc1Cl
| 0 |
NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
| 0 |
COc1ccc(C=NNC(=S)Nc2ccccc2)cc1
| 0 |
S=C(NN=Cc1ccccc1Cl)Nc1ccccc1
| 0 |
CN(C)c1ccc(C=NNC(=S)Nc2ccccc2)cc1
| 0 |
N#CCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
| 0 |
O=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F
| 0 |
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)C(=O)OC2=O
| 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccccc1
| 0 |
COC(=O)C1CC(=O)N(C)c2sc(C)c(C)c2C1=O
| 0 |
C=C1CC[N+]2(C)CCCC12
| 0 |
C=C1CC[N+]2(CCCCCC)CCCC12
| 0 |
CC1CC[N+]2(C)CCCC12
| 0 |
Cc1cc(C)nc(NC(=O)Nc2cc(Cl)ccc2C)c1
| 0 |
Cc1cccc(NC(=O)Nc2ccccc2F)n1
| 0 |
O=C(Nc1ccccn1)Nc1cc(C(F)(F)F)ccc1Cl
| 0 |
Cc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
| 0 |
O=C(Nc1ccc([N+](=O)[O-])cn1)Nc1ccccc1F
| 0 |
COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cc(C)ccn1
| 0 |
CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1
| 0 |
COC1=NCN=C2SC=C(N)N=C12
| 0 |
CC(=O)CC(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
| 0 |
NC(=O)C=Cc1c[nH]c2nccnc12
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6C#N)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6cccc(C#N)c6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc(C(C)(C)C)cc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
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