smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
[O+]#C[Fe+]12(C#[O+])(C#[O+])[P-]3(N(C4CCCCC4)C4CCCCC4)P(N(C4CCCCC4)C4CCCCC4)[P-]1(N(C1CCCCC1)C1CCCCC1)[Fe+]32(C#[O+])(C#[O+])C#[O+] | 0 |
[ClH+][Pd-4]123([ClH+])[PH](c4ccccc4)(CC[PH]1(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1)CC[PH]3(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(=O)Nc1ccc(C)cc1C | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C)[n+]2[O-] | 0 |
CCOC(=O)C(=O)Nc1cccc(Cl)c1C | 0 |
O=S1c2ccccc2N=C(c2cccc3ccccc23)CC1c1cccc2ccccc12 | 0 |
CCOC(=N)CC(=O)Nc1ccccc1.Cl | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2O)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CCC1C(C(=O)Nc2ccccc2C)=C(C)NC(C)=C1c1ccccc1C | 0 |
CC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)NC(C)=C2C(=O)Nc2ccccc2)cc1 | 0 |
CC(=O)Nc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)NC(C)=C2C(=O)Nc2ccccc2C)cc1 | 0 |
CCC(OCc1ccccc1)C(C)=CCC(C)C=C(Br)Br | 0 |
Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
O=C(NCCO)c1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
COCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
CCOCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
CC(C)(C)NCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
CCN(CC)Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
O=C(NCCO)c1c(CNC2CCCCC2)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
O=C(NCCO)c1c(CN(CCO)CCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1c(C(=O)N(CCO)CCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
C[PH](C)(C)[Ir-3]([ClH+])([NH+]1C=CC=C1)([PH](C)(C)C)[PH](C)(C)C | 0 |
CC1=C[NH+]([Ir-3]([ClH+])([PH](C)(C)C)([PH](C)(C)C)[PH](C)(C)C)c2ccccc21 | 0 |
C[PH](C)(C)[Ir-3]([ClH+])([NH+]1C=Cc2cccnc21)([PH](C)(C)C)[PH](C)(C)C | 0 |
C[PH](C)(C)[Ir-3]([ClH+])([NH+]1C=Cc2ccccc21)([PH](C)(C)C)[PH](C)(C)C | 0 |
COC(=O)C=C(C(=O)OC)C1=C[NH+]([Ir-3]([ClH+])([PH](C)(C)C)([PH](C)(C)C)[PH](C)(C)C)c2ccccc21 | 0 |
C[PH]1(C)CC[PH](c2ccccc2)(c2ccccc2)[Ni-2]1([ClH+])[ClH+] | 0 |
O=C([OH+][Fe+2]123(C#[O+])(C=C1[CH-]2)[PH](c1ccccc1)(c1ccccc1)CC[PH]3(c1ccccc1)c1ccccc1)C(F)(F)F | 0 |
O=C([OH+][Mn+]1(C#[O+])(C#[O+])(C#[O+])[PH](c2ccccc2)(c2ccccc2)C=C[PH]1(c1ccccc1)c1ccccc1)C(F)(F)F | 0 |
CO[PH](OC)(OC)[Mn+](C#[O+])(C#[O+])([OH+]C(=O)C(F)(F)F)([PH](OC)(OC)OC)[PH](OC)(OC)OC | 0 |
[O+]#C[W]12(C#[O+])(C#[O+])[PH](c3ccccc3)(CC[PH]1(c1ccccc1)c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
[O+]#C[Mo+2]1234(C#[O+])(C#[O+])([CH-]c5ccccc5)C5=C1[C-]2C3=C54 | 0 |
O=C([OH+][Mo+2]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54)C(F)(F)F | 0 |
CS[CH-][Mo+2]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54 | 0 |
c1ccc(P(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc(P(CC[As](c2ccccc2)c2ccccc2)CC[As](c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([PH](c2ccccc2)(c2ccccc2)[Pt-2]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
C1=C[PH](c2ccccc2)(c2ccccc2)[Pt-4]23([PH]1(c1ccccc1)c1ccccc1)([PH](c1ccccc1)(c1ccccc1)C=C[PH]2(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)C=C[PH]3(c1ccccc1)c1ccccc1 | 0 |
CN1[PH](F)(F)[Ni-2]2([PH](c3ccccc3)(c3ccccc3)c3ccccc3)[PH](F)(F)N(C)[PH](F)(F)[Ni-2]([PH](c3ccccc3)(c3ccccc3)c3ccccc3)([PH]1(F)F)[PH](F)(F)N(C)[PH]2(F)F | 0 |
CO[PH](OC)(OC)[Ni-2]12[PH](F)(F)N(C)[PH](F)(F)[Ni-2]([PH](OC)(OC)OC)([PH](F)(F)N(C)[PH]1(F)F)[PH](F)(F)N(C)[PH]2(F)F | 0 |
[Pt].c1ccc(P(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | 0 |
[Pt].c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([PH]23CC[PH]4(c5ccccc5)CC[PH](c5ccccc5)(c5ccccc5)[Pt-2]24[PH](c2ccccc2)(c2ccccc2)CC3)cc1 | 0 |
Cc1ccc([PH]2(c3ccc(C)cc3)CC[PH](c3ccccc3)(c3ccccc3)[Pt-2]23[PH](c2ccccc2)(c2ccccc2)CC[PH]3(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | 0 |
N=c1[nH]c(=O)n(C2OC(CO)CC2F)cc1F | 1 |
COC(=O)N1c2c(ccc3c2OCO3)C23C4CN5CCCC(CCC12C(=O)OC)(CC4=O)C53 | 0 |
CC(C)Cc1cnc(CC(C)C)c(-c2cc3ccccc3[nH]2)n1 | 0 |
CC(C)Cc1nc(-c2cc3ccccc3[nH]2)c(CC(C)C)nc1-c1cc2ccccc2[nH]1 | 0 |
Cc1cnc(C)c(-c2cc3ccccc3[nH]2)n1 | 0 |
F[PH]1(F)N(c2ccccc2)[PH](F)(F)[Cr]123([PH](F)(F)N(c1ccccc1)[PH]2(F)F)[PH](F)(F)N(c1ccccc1)[PH]3(F)F | 0 |
CC(C)(C)C[PH]1(CC(C)(C)C)CC[PH](CC(C)(C)C)(CC(C)(C)C)[Mo]1(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
CC(C)(C)C[PH]1(CC(C)(C)C)CC[PH](CC(C)(C)C)(CC(C)(C)C)[Pd-2]1([ClH+])[ClH+] | 0 |
C[N+](C)(C)C.[O+]#C[Cr]1(C#[O+])(C#[O+])(C#[O+])[N+](c2ccccc2)=N[NH+]1c1ccccc1 | 0 |
CN(C)P(CCP(C)C)N(C)C | 0 |
CCN(CC)P1CCP(c2ccccc2)CC1 | 0 |
ClP(Cl)CCP(CCP(Cl)Cl)c1ccccc1 | 0 |
C[Si]1(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si]1(C)C | 0 |
C[PH]1(C)CC[PH]2(C)CC[PH](C)(C)[Cr]12(C#[O+])(C#[O+])C#[O+] | 0 |
C[SiH-](C)(C)[Fe+2]12345(C6=C1[C-]2C3=C64)[PH](c1ccccc1)(c1ccccc1)CC[PH]5(c1ccccc1)c1ccccc1 | 0 |
C[CH+][Mo+2]1234(C#[O+])(C#[O+])([PH](Oc5ccccc5)(Oc5ccccc5)Oc5ccccc5)C5=C1[C+]2C3=C54 | 0 |
[O+]#C[Mo+2]12345(C#[O+])(C6=C1[C-]2C3=C64)[PH](c1ccccc1)(c1ccccc1)C=C[PH]5(c1ccccc1)c1ccccc1.[O+]#C[Mo]1234(C#[O+])(C#[O+])C5=C1[C-]2C3=C54 | 0 |
[O+]#C[Mo+2]12345(C#[O+])(C6=C1[C-]2C3=C64)[PH](c1ccccc1)(c1ccccc1)CC[PH]5(c1ccccc1)c1ccccc1.[O+]#C[Mo]1234(C#[O+])(C#[O+])C5=C1[C-]2C3=C54 | 0 |
[I-][Pd-2]([I-])([PH](N1CCOCC1)(N1CC1)N1CC1)[PH](N1CCOCC1)(N1CC1)N1CC1 | 0 |
[I-][Pd-2]([I-])([PH](N1CC1)(N1CC1)N1CC1)[PH](N1CC1)(N1CC1)N1CC1 | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 0 |
CN(C)[PH](F)(F)[Fe+2]1234([I-])([PH](F)(F)N(C)C)C5=C1[C-]2C3=C54 | 0 |
CN1[PH](F)(F)[Ni]234[PH](F)(F)N(C)[PH](F)(F)[Ni]([PH]1(F)F)([PH](F)(F)N(C)[PH]2(F)F)([PH](F)(F)N(C)[PH]3(F)F)[PH](F)(F)N(C)[PH]4(F)F | 0 |
[O+]#C[Mn+]1234([PH](F)(F)N5CCCCC5)([PH](F)(F)N5CCCCC5)C5=C1[C-]2C3=C54 | 0 |
[O+]#C[Fe+]12(C#[O+])(C#[O+])[P-]3(c4ccccc4)c4ccccc4[P-]1(c1ccccc1)[Fe+]32(C#[O+])(C#[O+])C#[O+] | 0 |
[O+]#C[Cr](C#[O+])(C#[O+])(C#[O+])(C#[O+])[PH]1(c2ccccc2)C2C=CC=CC1C=C2 | 0 |
[O+]#C[Fe-3](C#[O+])(C#[O+])([PH]1(c2ccccc2)C2C=CC=CC1C=C2)[PH]1(c2ccccc2)C2C=CC=CC1C=C2 | 0 |
CC1(C)C=CCC2(C)Oc3ccccc3CC2CCC2(C)Oc3ccccc3CC2C1 | 0 |
CC1CCC2C1C1C(CCC23CCc2ccccc2O3)C1(C)C | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCc1c[nH]c2ccccc12 | 0 |
Cc1ccccc1C=Cc1csnn1 | 0 |
COC(=O)c1nc(NN)cc(O)c1CCCCCc1c(O)nc(NN)nc1C(=O)OC | 0 |
Oc1ccccc1C=Cc1csnn1 | 0 |
COC(=O)c1nc(NC#N)nc(O)c1C | 0 |
Cc1cc(Cl)ccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)c2ccccc2O)C1=O | 0 |
C=CC1=CSNN1 | 0 |
CC(=NNC(=O)c1ccccc1O)C1=CNc2ccccc2S1 | 0 |
CCC(C)c1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1 | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccccc2o1 | 0 |
CCCCCCCCCCCCCCCCc1c(O)nc(S)nc1C(=O)OC | 0 |
O=C1C(=O)N(c2cc(Cl)ccc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1 | 0 |
CSc1nnc(COc2ccc(Cl)cc2)o1 | 0 |
CCc1cccc(C)c1NC(=O)CCc1nnc(SC)o1 | 0 |
NN=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
COC(=O)CCC(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
CCc1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)C1=O | 0 |
CC1=C(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)Sc2ccccc2N1 | 0 |
O=C(c1ccccc1)C(c1ccccc1)C1(O)C(=O)Nc2c(Cl)ccc(Cl)c21 | 0 |
CC(=NNC(=O)C(N)=O)C1=C(C)Nc2ccccc2S1 | 0 |
CCCCCCCCCCCCCCCCc1c(O)nc(NN)nc1C(=O)OC | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc2ccccc2c1 | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2C)Sc2ccccc2N1 | 0 |
COC(=O)c1nc(N)nc(O)c1CCCCCc1c(O)nc(N)nc1C(=O)OC | 0 |
COC(=O)c1nc(N)nc(O)c1-c1ccc(Cl)cc1 | 1 |
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