smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(F)=NC(F)(F)F | 0 |
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(=N)NC#N | 0 |
CC(C)OP(=O)(CN(C)C(F)=NC(F)(F)F)OC(C)C | 0 |
Cc1ccc(NC(c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCOP(=O)(OCC)C(c1ccccc1)N(C(=O)NC(F)(F)F)c1ccc(C)cc1 | 0 |
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1cccc(C(F)(F)F)c1 | 0 |
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1ccc(F)cc1 | 0 |
CCOP(=O)(OCC)C(c1ccccc1)N(C(=O)NC(F)(F)F)c1cccc(F)c1 | 0 |
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1ccc(OC)cc1 | 0 |
CNC(N=C1N(C)C(C)(C)P(=O)(O)N1C)NC | 0 |
CCC1(C)N(C)C(NC#N)=NP1(=O)O.N | 0 |
CCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC(=N)N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)O1 | 0 |
CC(C)OP(=O)(OC(C)C)C(C(C)C)N(C)C(=N)NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(C(F)(F)F)C(F)(F)F)O1 | 0 |
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC(=N)N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)O1 | 0 |
CNC(=O)c1ncn(C2OC(CO)C(O)C2O)n1 | 0 |
C=C1C(=O)OC2CC3(COC(C)=O)C=COC=C(COC(=O)C(C)C)C3CC12 | 0 |
C=C1C(=O)OC2CC(C=O)=CC3OC3C(COC(=O)C(C)C)=CCC12 | 0 |
CCC(O)(CC(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O)C(C)C | 0 |
CC1(C)CC(O)C(O)C23C(=O)OC(O)C2C(C=O)=CCC13 | 0 |
COC(=O)C1CC2(C3C=CN(C(=O)C(F)(F)F)C=C3)c3ccccc3N(C(=O)C(F)(F)F)C2N1C(=O)OC | 0 |
Nc1cc2ncnn2c(SCC(=O)NN=CC(Br)=Cc2ccccc2)n1 | 0 |
COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)n(-c3ccccc3)c(=O)n21 | 0 |
COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)c3ccccc3c(=O)n21 | 0 |
CC(Br)C(=O)N=[n+]1c2ccccc2nc2c3cccc4cccc(c43)[c-]21 | 0 |
O=C(CC1CCCN2CCCCC12)N1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
Cc1ncc2c(=O)c3c(oc2n1)c1ccccc1n3Cc1ccccc1 | 0 |
CCCCCCCCCCCCCCCCNc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)n1 | 0 |
[Se]=P(c1ccccc1)(c1ccccc1)c1ccc(C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC(C)(C)c1cc2c(OCC=Cc3ccccc3)c(c1)Cc1cc(C(C#N)(OCC=Cc3ccccc3)OCC=Cc3ccccc3)cc(c1OCC=Cc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC=Cc1ccccc1)Cc1cc(C(C#N)(OCC=Cc3ccccc3)OCC=Cc3ccccc3)cc(c1OCC=Cc1ccccc1)C2 | 0 |
COC1=C2CC(OC)(C#CC=CC#CC2O)CC1(C)C | 0 |
O=c1ccn(C2OC(CO)C(O)C2F)c(=O)n1Cc1ccccc1 | 0 |
O=C(Cn1c(=O)ccn(C2OC(CO)C(O)C2F)c1=O)c1ccc(F)cc1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccccc2)c2ncccc21 | 0 |
N=C1NCC(CN2CCCCC2)O1 | 0 |
O=S(=O)(N1CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCC1)C(F)(F)F | 0 |
O=S(=O)(N1CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CCCCN(S(=O)(=O)C(F)(F)F)CCC1)C(F)(F)F | 0 |
CC(CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)[Si](C)(C)C | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3ccc(N=[N+]=[N-])cc32)CC1.O=C(O)C=CC(=O)O | 0 |
CC(=O)N1CC[N+](C)(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.[I-] | 0 |
CC(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2ccccn2)c1 | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2cccnc2)c1 | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2ccncc2)c1 | 0 |
Cc1cccc(C(O)c2ccccn2)c1O | 0 |
Cc1cccc(C(O)c2cccnc2)c1O | 0 |
Cc1cccc(C(O)c2ccncc2)c1O | 0 |
Oc1c(C(O)c2ccccn2)ccc2ccccc12 | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(=O)NCCCl | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(Br)C2NC(=O)NCCCl | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(N)=O | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2NC(N)=O | 0 |
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1 | 0 |
CC(C)(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)cc1 | 0 |
CC(C)(C)c1ccc(-c2nc3ccc(Cl)cc3c(=O)o2)cc1 | 0 |
CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)o2)cc1 | 0 |
COc1cccc2c(=O)oc(-c3ccc(C(C)(C)C)cc3)nc12 | 0 |
CCN(CC)CC.O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F | 0 |
CCN(CC)CC.O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
Nc1ccccc1.O=C(O)C(C(F)(F)F)C(F)(F)F | 0 |
CCN(CC)CC.O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F | 0 |
CC(C)(C)N.OC(O)(C(F)(F)F)C(F)(F)F | 0 |
Cc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(C)c2)C(=O)C1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1 | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)c1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(c3ccccc3)C(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)cc1 | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(F)cc1 | 0 |
O=C(NNCC(F)(F)F)c1ccncc1 | 0 |
Cl.Nc1c(O)c(C(=O)O)cc2ccccc12 | 0 |
CC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O | 0 |
CC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O | 0 |
CC(NC(=O)CCS)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O | 0 |
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Co-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-] | 0 |
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Ni-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-] | 0 |
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Cu-5]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-] | 0 |
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Zn-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-] | 0 |
CC(C)N(C(C)C)P1O[PH]2(N(C(C)C)C(C)C)OP(N(C(C)C)C(C)C)O[PH](N(C(C)C)C(C)C)(O1)[W]2(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Mn+]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-] | 0 |
CSc1cc(-c2ccccn2)nc(-c2ccccn2)c1 | 0 |
Cc1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3 | 1 |
CCCCN(CCCC)[Cr](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
CCCC[PH](CCCC)(CCCC)[Fe-3](C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
C[PH](C)(C)[Fe-3](C#[O+])(C#[O+])(C#[O+])[PH](C)(C)C | 0 |
C[PH]1(C)CC[PH](C)(C)[Fe-3]1(C#[O+])(C#[O+])C#[O+] | 0 |
CC(c1ccccc1F)=[N+]1[N-]C(SCc2ccccc2)=[S+][Pd-2]12[S+]=C(SCc1ccccc1)[N-][N+]2=C(C)c1ccccc1F | 0 |
CC(c1ccccc1F)=[N+]1[N-]C(N)=[S+][Pt-2]12[S+]=C(N)[N-][N+]2=C(C)c1ccccc1F | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.O=C(O)C=CC(=O)O | 0 |
Nc1c(F)c(F)c2c(c1F)N(CCCCCl)c1ccccc1S2 | 0 |
O=C(O)C=CC(=O)O.[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)CC1 | 0 |
N#CC1(C#N)NC(c2ccccc2)C(C#N)(C#N)NC1c1ccccc1 | 0 |
COC(=N)C1(C#N)NC(c2ccsc2)C(C#N)(C#N)NC1c1ccsc1 | 0 |
N#Cc1nc(-c2cccs2)oc1N | 0 |
COC(=O)c1cccc(OC)c1C#Cc1c(OC)cccc1OC | 0 |
Nc1nc(N)c2cc(-c3ccccc3)cnc2n1 | 0 |
O=C(CCC(=O)OCC1OC(O)(CC2OC(CO)C(O)C(O)C2O)C(O)C1O)OCc1ccccc1 | 0 |
CC(=O)OCC1OC(c2nc3ccccc3s2)=CC(OC(C)=O)C1OC(C)=O | 0 |
FC(F)(F)c1ccc2c(-c3cc[nH]c3)ccnc2c1 | 0 |
CCCC(O)c1cn(C(NC(=O)c2ccccc2)P(=O)(OCC)OCC)nn1 | 0 |
CCOP(=O)(OCC)C(NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC | 0 |
O=C(O)c1c(CC(Cc2ccccc2)C(=O)O)ccc2c1CCC2 | 0 |
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