smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CNC(=O)c1nc[nH]c1N=NN(C)N | 0 |
CCOc1nnnc2[nH]cnc12 | 0 |
CCOC(=O)c1nnsc1NN=C(C)C | 0 |
Cc1csc(-n2nc(C)cc2C)n1 | 0 |
CN(C)N=Nc1ccc2[nH]c(=O)[nH]c2c1 | 0 |
N#Cc1nnn(C2CCCCC2)c1O | 0 |
CC(=O)NC(CSN=Nc1[nH]cnc1C(N)=O)C(=O)O | 0 |
N#Cc1nnn(-c2ccc(Br)cc2)c1O | 0 |
N#Cc1nnn(-c2ccccc2)c1O | 0 |
NC(=O)c1nnn(-c2ccccc2)c1O.[NaH] | 0 |
CCOC(=O)c1nnsc1NC(=O)NN | 0 |
Cc1n[nH]c(=O)n1-n1cccc1 | 0 |
O=c1[nH]nc(-c2ccccc2)n1-n1cccc1 | 0 |
Cc1ccc(Cc2nn(C)c(=O)n2-n2cccc2)cc1 | 0 |
CCc1n[nH]c(=O)n1-n1c(C)ccc1C | 0 |
Cc1ccc(C)n1-n1c(Cc2ccccc2)n[nH]c1=O | 0 |
Cc1ccc(C)n1-n1c(-c2ccccc2)n[nH]c1=O | 0 |
Cc1ccc(C)n1-n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
CCc1n[nH]c(=O)n1N1C(=O)CCC1=O | 0 |
O=C1CCC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | 0 |
CC(C)(C)OC(=O)NNC(=N)Cc1ccc(Cl)cc1 | 0 |
Oc1nc(O)c2c(n1)CSS2 | 0 |
Cc1ccc(CCCCCOc2ccc(C3=NCCO3)cc2)s1 | 0 |
Cc1cc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)c(C)n1C | 0 |
CN1CCN(Cc2nc3c(s2)CCc2sccc2-3)CC1.Cl | 0 |
COc1cccc2c1CCc1sc(CN3CCN(C)CC3)nc1-2.Cl | 0 |
Br.Clc1nc2n(c1C=Cc1cccs1)CCS2 | 0 |
Cc1ccc(C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)c2ccc(C)s2)s1 | 0 |
COc1nc(C(=O)NNC(=O)c2nc(OC)c3ccccc3c2-c2ccccc2)c(-c2ccccc2)c2ccccc12 | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CCC2 | 0 |
CCn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1 | 0 |
CCn1ncc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc21 | 0 |
COC(=O)C(N1C(=O)c2ccccc2C1=O)C1(C)CC(Cl)=NO1 | 0 |
COC(=O)C=C(C)n1nc2ccccc2n1 | 0 |
CC1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O | 0 |
COC(=O)C1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=O | 0 |
CC(C)NC(=NC#N)NS(=O)(=O)c1cnccc1NC1CCCCCCC1 | 0 |
CC(C)NC(=NC#N)NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1 | 0 |
O=c1c2sc3ccccc3sc=2c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c12 | 0 |
O=C1C2=C(SCCS2)C(=O)c2c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c21 | 0 |
CN(C)C(=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21)N(C)C | 0 |
N#CC(=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])N1CCCCC1 | 0 |
CC(=O)Nc1ccccc1S(=O)(=O)c1c(-c2c(C)c(Cl)c(C)c(Cl)c2C)noc1C | 0 |
CCOC(=O)C(C)OC(=O)C(C)(NC(=O)c1ccccc1C(=O)OC)C1NC=C(C(=O)OC)CS1 | 0 |
CCn1c(=O)ccc2ccc(N(CCO)CCO)nc21 | 0 |
OCCN(CCO)c1ccc2c(-c3ccccc3)cc(N(CCO)CCO)nc2n1 | 0 |
Cc1c(CN2CCN(C)CC2)c(CN2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1 | 0 |
Cc1c(CN2CCOCC2)c(CN2CCOCC2)c(C)n1-c1ccc(Cl)cn1 | 0 |
CCSC(C(COC(C)=O)OC(C)=O)S(=O)CC | 0 |
CS(=O)CC1=NOC(c2ccccc2)C1c1ccccc1 | 0 |
Cc1ccc(S(=O)CC2=NOC(c3ccccc3)C2c2ccccc2)cc1 | 0 |
CN1CCN(C(=S)N2CCN(C)CC2)CC1 | 0 |
S=C(N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | 0 |
S=C(N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 | 0 |
S=C(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | 0 |
S=C(Nc1c2c(nc3ccccc13)CCCC2)Nc1c2c(nc3ccccc13)CCCC2 | 0 |
COC1OC2COC1(OC)C1OC(C)(C)OC21 | 0 |
COC12OCC(OC1OCc1ccccc1)C1OC(C)(C)OC12 | 0 |
COC1OC2COC1(OCc1ccccc1)C1OC(C)(C)OC21 | 0 |
N=C1C(=N)c2ccccc2-c2ccccc21 | 0 |
Cc1ccc(C=C2NC(=S)NC2=O)cc1 | 0 |
O=C1NC(=S)NC1=Cc1ccc(Cl)cc1 | 0 |
O=C1NC(=S)NC1=Cc1cccs1 | 0 |
COc1ccc(C=C2N=C(SC)NC2=O)cc1 | 0 |
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1 | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccccc1 | 0 |
COc1ccc(C=C2N=C(N3CCCCC3)NC2=O)cc1 | 0 |
Cc1ccc(C=C2N=C(N3CCCCC3)NC2=O)cc1 | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1cccs1 | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccc(Cl)cc1 | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccco1 | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccccc1 | 0 |
COc1ccc(C=C2N=C(N3CCCC(CO)C3)NC2=O)cc1 | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccc(Cl)cc1 | 0 |
Cc1ccc(C=C2N=C(N3CCCC(CO)C3)NC2=O)cc1 | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1cccs1 | 0 |
O=C1NC(N2CCCC(CO)C2)=NC1=Cc1ccc(O)cc1 | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccccc1 | 0 |
COc1ccc(C=c2c(=O)[nH]c3nc4ccccc4c(=O)n23)cc1 | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccc(Cl)cc1 | 0 |
Cc1ccc(C=c2c(=O)[nH]c3nc4ccccc4c(=O)n23)cc1 | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1cccs1 | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccco1 | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccc(O)cc1 | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccccc1 | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccc(Cl)cc1 | 0 |
COc1ccc(C=C2N=C(N3CCOCC3)NC2=O)cc1 | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1cccs1 | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccco1 | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccc(O)cc1 | 0 |
Cc1ccc(C=C2N=C(N3CCOCC3)NC2=O)cc1 | 0 |
O=C1NC(=S)NC1=Cc1ccccc1 | 0 |
COc1ccc(C=C2NC(=S)NC2=O)cc1 | 0 |
O=C1NC(=S)NC1=Cc1ccco1 | 0 |
C1CCNCC1.O=C1NC(=S)NC1=Cc1ccccc1O | 0 |
C1CCNCC1.CN(C)c1ccc(C=C2NC(=S)NC2=O)cc1 | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccccc1O | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccccc1O | 0 |
S=C1N=C(Cl)C(=Cc2ccccc2)N1 | 0 |
COc1ccc(C=C2NC(=S)N=C2Cl)cc1 | 0 |
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