smiles string | label int64 |
|---|---|
CC1CCC2C(C1)C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)OC(=O)C4=CC=CO4 | 1 |
COC1=CC=CC=C1N(CC(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)O)S(=O)(=O)C | 1 |
CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C(S(=O)(=O)[O-])(I)I.[Na+] | 1 |
C1=CC=C(C(=C1)CN2C=CSC2=NC(=O)CCl)Cl | 1 |
C1=CC=C(C=C1)CCCN2C3=CC=CC=C3C(=O)C2=O | 1 |
C1C2CC3CC1CC(C2)(C3)N | 0 |
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.O.O.Cl.Cl | 1 |
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O | 0 |
COC1=C(C=C(C=C1)/C=N\NC(=O)C2=CC(=C(C(=C2)O)O)O)CN3CCN(CC3)C4=CC=C(C=C4)F | 1 |
C1=CC=C2C(=C1)C3=CC=CC=C3C2=NNC4=CC(=C(C=C4)Cl)C(=O)O | 1 |
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)/C=C/[N+](=O)[O-] | 1 |
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC | 1 |
COC1=CC(=C(C=C1)OC)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O | 1 |
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2 | 0 |
O=C(On2nnc1ccccc12)C(=O)c4cc3ccccc3[nH]4 | 1 |
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F | 1 |
CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2N3CCCC3)[N+](=O)[O-] | 1 |
CC(=O)OCC(COC(=O)C)OC(=O)C | 0 |
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O | 0 |
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl | 0 |
C1=CC=NC(=C1)C2=NNC(=N2)COC3=CC=C(C=C3)Br | 1 |
CC1=CC=C(O1)C(C(=O)NCC2=CC=CO2)N(C3=CC=CC=C3OC)C(=O)CN4C5=CC=CC=C5N=N4 | 1 |
CCN1C(=O)C(NC1=O)C2=CC=CC=C2 | 0 |
CCOC1=CC=C(C=C1)CNC(=S)NCC2=CC=C(C=C2)OCC | 1 |
N(C(=O)Cc1ccc(Cl)s1)c1cccnc1 | 1 |
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl | 0 |
C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl | 0 |
CC1=NN=C(S1)SC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42 | 1 |
CC\1(C2=CC=CC=C2N(/C1=C\C(=S)NC(=O)C3=CC=CC=C3Cl)C)C | 1 |
C1CN(P(=O)(OC1)NCCCl)CCCl | 0 |
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-] | 1 |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C | 0 |
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)O)/C3=CC=CC=C3 | 1 |
C(CCN)C[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O.O | 0 |
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F | 0 |
CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO | 0 |
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C | 0 |
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O | 0 |
O=C(Cc1cncc(Br)c1)c3cnc(c2ccc(Cl)cc2)o3 | 1 |
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O | 1 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C | 0 |
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-] | 0 |
CC(C)NC(=O)/C=C/C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC | 1 |
CC1=CC(=CC=C1)N2C(=O)CC(C2=O)N(CC3=C(N(N=C3C)C)C)C(=S)NC4=CC=C(C=C4)Cl | 1 |
C1=CC(=CC(=C1)I)CN=C(N)N | 0 |
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O | 1 |
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl | 1 |
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O | 1 |
CC(C)OC1=CC=C(C=C1)/C=N/NC(=S)N | 1 |
COC(=O)NC1=NC2=CC=CC=C2N1 | 0 |
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F | 1 |
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC | 0 |
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6 | 0 |
C1=CC(=CC=C1C(CC(=O)O)CN)Cl | 0 |
CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)C)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O | 1 |
C1N(CCSc2ccccc2)CCOC1 | 1 |
C(CS(=O)(=O)O)N | 0 |
C1=CC=C(C=C1)C2=C(OC(=N2)C3=C(OC=N3)C4=CC(=CC=C4)OCC(=O)O)C5=CC=CC=C5 | 0 |
CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C | 0 |
c1(c(cncc1)NC(=O)C)C | 1 |
CCC1C2CC3C4C5(CC(C2[C@H]5O)N3C1O)C6=CC=CC=C6N4C | 0 |
COC1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N4CC5=CC=CC=C5C[C@H]4C(=O)O)OC)OC | 1 |
COCCOCCCNC(CS)C(=O)O | 1 |
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)Br)C(=O)O | 1 |
CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F | 0 |
C1COC2=C(O1)C=CC(=C2)NC(=O)C3=C(OC=N3)C4=CC=CC=C4 | 0 |
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C | 1 |
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C | 0 |
CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O | 0 |
C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N | 0 |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O | 0 |
CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C | 0 |
CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O | 1 |
COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N | 1 |
CC1=C(SC(=C1C(=O)C2=CC=CC=C2)NC(=O)CCl)C | 1 |
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O | 0 |
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)COC(=O)/C=C/C3=CC=CS3 | 0 |
C1CC(=O)N(C1=O)C2=C(C=CC(=C2)Cl)OC(=O)C3=CC=CO3 | 1 |
CCCCCCC(CC(=O)[C@@H](NC(=O)[C@H](CO)NCC(=O)OC(C)(C)C)C(C)C)C(=O)NC(/C=C/C(=O)OCC)CC1CCNC1=O | 1 |
Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C\C(=O)OCc2ccccc2)C[C@H]2CCNC2=O)C(C)C)no1 | 1 |
C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F | 0 |
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 0 |
CN(C)c3ccc(C(=O)C(=O)On2nnc1ccccc12)cc3 | 1 |
CCN1N=C(N=N1)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4 | 1 |
CC1=C(C=C(C=C1)NC(=S)/N=C(\N)/NC2=NC3=CC=CC=C3C(=N2)C)C | 0 |
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O | 0 |
C1C(N(N=C1C2=CC=CS2)C(=O)CCl)C3=CC=CO3 | 1 |
C1CSC(=N1)SCC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C/C4=C(C=CC(=C4)Br)O | 1 |
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC | 0 |
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C | 0 |
CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C | 0 |
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC | 0 |
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N | 0 |
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C | 0 |
C1=CN=CC(=C1N)N | 0 |
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N | 0 |
CC1=CC=C(C=C1)CN(C(C2=CC=CS2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4 | 1 |
CC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC(C(=O)[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(N)=O)C(C)O | 1 |
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn2[nH]c(=O)c1c(N(=O)=O)cccc1c2=O)C(C)O)C(C)C | 1 |
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