smiles string | label int64 |
|---|---|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 0 |
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 1 |
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 | 0 |
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F | 0 |
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC | 0 |
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 | 0 |
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC | 0 |
COc3ccc(c2cc(=O)c1c(O)cc(O)cc1o2)cc3c5c(O)cc(O)c6c(=O)cc(c4ccc(O)cc4)oc56 | 1 |
C1=CC=C2C(=C1)C(=O)NS2(=O)=O | 0 |
CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O | 0 |
N1(CCC(C(=O)N(C)c2ccccc2)CC1)C(=O)C | 1 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O | 0 |
C1=CC=C(C(=C1)C(=O)[O-])O.[Na+] | 0 |
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24 | 0 |
Nc1ccccc1C(=O)On3nnc2ccccc23 | 1 |
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54 | 0 |
N(C(=O)C)[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr | 0 |
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O | 0 |
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4 | 0 |
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)C(C3=C(C=CC(=C3)Br)OCC(=O)O)C4=C(NC5=CC=CC=C54)C(=O)O | 1 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C | 0 |
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O | 0 |
C1CN(CC2=CC=CC=C21)C(=N)N | 0 |
CC1C(=O)NC2=C(S1)C=CC(=C2)S(=O)(=O)CCC(=O)N3CCN(CC3)C4=C(C=CC(=C4)C)C | 1 |
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O | 0 |
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl | 0 |
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O | 0 |
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O | 1 |
C1=CC(=CC=C1C(F)(F)F)NCC2=C(SN=N2)Cl | 1 |
CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C | 1 |
COC1=CC=CC(=C1)C(=O)NC2=NC(=C(O2)C3=CC=CC=C3)C4=CC=CC=C4 | 1 |
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C | 0 |
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=NC=CS3)C4=CC=CC=C4 | 1 |
N1(C(=O)c2cccc(c2)NC(=O)C)CCSCC1 | 1 |
CC(=O)NC1C2=C(C=CC(=C2)Cl)N(C1=O)CCN3CCOCC3.Cl | 1 |
O=c1c2ccccc2[se]n1-c1ccccc1 | 1 |
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3 | 1 |
C/C5=C/C[C@]4(C)CC[C@]3(C)/C2=C/C=c1c(C)c(O)c(=O)cc1[C@]2(C)CC[C@@]3(C)C4C5 | 1 |
c1ccc(nc1)C1(CCCC1)CO | 1 |
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O | 0 |
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I | 0 |
C1=CC=C(C(=C1)C2C3=C(C(=O)N2CC4=CC=CO4)NN=C3C5=CC=CC=C5O)F | 1 |
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl | 0 |
CN1C=NC2=C1C=CC(=C2)OC(=O)C3=CC=CC=C3 | 1 |
CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C | 1 |
CCCC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C3=C(C=CC4=CC=CC=C43)OC | 1 |
COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O | 0 |
CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl | 0 |
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2CC3=CC=CO3)CNC4=C(C=C(C=C4)C)C | 1 |
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O | 0 |
O=C(Oc1cccnc1)c1ccco1 | 1 |
CC(=O)N1C=C(C2=CC=CC=C21)N(C3=CC=C(C=C3)Cl)C(=O)CCl | 1 |
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](NC(=O)/C3=N/OC(C)C3)C(C)C | 1 |
C=CCN1CCC2=C(CC1)SC(=N2)N | 0 |
c1cc(ccc1S(=O)(=O)N)Br | 1 |
C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53 | 1 |
CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC | 0 |
C1=CC(=CC=C1OCC(CO)O)Cl | 0 |
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC | 0 |
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O | 1 |
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4 | 1 |
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N | 0 |
C1=CC=C(C(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl)Cl | 1 |
CCC1=CC=C(C=C1)NC(=O)CN(C2=CC=C(C=C2)OCC)S(=O)(=O)C3=C(NC(=O)NC3=O)C | 1 |
N1(Cc2cccc3ccccc23)CCN(C(=O)C)CC1 | 1 |
Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1 | 1 |
CCN(CC)c3ccc(C(=O)C(=O)On2nnc1ccccc12)cc3 | 1 |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3 | 0 |
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O | 0 |
C1CCN(CC1)C(=S)C2=CC=C(O2)C3=CC=CC=C3Cl | 1 |
CN(C)C[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(N=C(C=C3O2)OC)OC)O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5 | 1 |
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O | 0 |
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F | 1 |
C1CCN(CC1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3F | 1 |
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O | 0 |
CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1 | 1 |
CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC | 0 |
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3 | 0 |
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O | 0 |
CC(C)(C)NC(=O)C(c1cnccn1)N(C(=O)c2ccco2)c3ccc(C(C)(C)C)cc3 | 1 |
C[C@H]1[C@H](O1)P(=O)(O)O | 0 |
CC1(C2CCC1(C(=O)N(C2=O)CSC(=S)N/N=C\C3=CC=C(C=C3)N(C)C)C)C | 1 |
C1=CC=C(C(=C1)/C=N/NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=NC=C4)OC(F)F | 1 |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C | 0 |
CC(C(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)SC4=NN=C(S4)NCC5=CC=CC=C5 | 1 |
COC(=O)CC1COC2=CC=CC=C2N1C(=O)/C=C/C3=CC=CC=C3 | 1 |
CC(C[N+](C)(C)C)OC(=O)C | 1 |
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC | 0 |
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3 | 0 |
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N | 1 |
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl | 0 |
CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)N/N=C/C3=C(C(=CC=C3)O)O)C | 1 |
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)CN(C)C)NC(=O)CCl.Cl | 1 |
CCCCCCOC(=O)CCC(=O)CN | 0 |
CC1=CC=C(O1)C2=NN(C(C2)C3=CC=CO3)C(=O)CCl | 1 |
Cc1noc(C)c1Cn3c(=O)c(=O)c2cc(C#N)ccc23 | 1 |
CC1=NOC2=C1C3=CC=CC=C3C(=NC2CC(=O)N)C4=CC=C(C=C4)Cl | 0 |
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5 | 0 |
C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N | 0 |
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