smiles
string | label
int64 |
|---|---|
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2.O
| 0
|
N1(Cc2ccc(s2)Br)CCN(CC1)C(=O)C
| 1
|
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
| 1
|
C[C@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
| 0
|
C1=CC=C(C=C1)CCCC(=O)O
| 0
|
C1=CC2=C(N([N+](=C2C=C1)[O-])CCC(=O)N)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
| 1
|
CN1C(=C(C=N1)Cl)C(=O)N/N=C/C2=CC=CC=N2
| 1
|
C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N
| 1
|
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2
| 1
|
CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC
| 0
|
CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C.Cl
| 0
|
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
| 1
|
CC1=CC=C(C=C1)NCCCC(=O)N/N=C/C2=CC=CC(=C2O)CC=C
| 1
|
C[C@@H](NC(=O)c1c(C)ccc(NC2CNC2)c1)c1cccc(c2ccc(CN[C@@H]3CCOC3)s2)c1
| 1
|
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
| 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)c1ccccc1c2=O)C(C)O)C(C)C
| 1
|
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br
| 0
|
O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
| 1
|
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
| 0
|
CCC1C(=O)N(C(=O)C(S1)CC)CC(=O)NC2=CC=C(C=C2)C(=O)OCC
| 1
|
COC1=C(C(=C(C=C1)NC(=O)CN2C3=C(C=C2C(=O)OC)SC=C3)OC)OC
| 1
|
CCOC(=O)N1CCN(CC1)C(C2=CN=CC=C2)C3=C(C4=C(C=CC=N4)C=C3)O
| 1
|
CC(C)NCC(COC1=CC=CC=C1CC=C)O
| 0
|
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
| 1
|
C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
| 0
|
N#Cc3c(c1ccc(Cl)cc1)nc(SCc2ccc(N(=O)=O)cc2)[nH]c3=O
| 1
|
CN(C)C1=NC(=NC(=N1)N)C2=NC3=CC=CC=C3S2
| 1
|
Cn5ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc1ccccc12)c4ccc(NC(=O)C3CC3)cc4)c5
| 1
|
CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5
| 0
|
CNC1=C(N=C(O1)C2=CC=C(C=C2)Cl)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
| 1
|
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CN2C3=CC=CC=C3N=N2
| 1
|
C1COCCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC=CC(=C3)C(F)(F)F
| 1
|
COC1=CC=CC(=C1)C(=O)NC(=S)NCC2=CC=CO2
| 1
|
COC1=CC(=CC(=C1)CNCCC2=CNC3=CC=CC=C32)OC.C(=O)(C(=O)O)O
| 1
|
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
| 0
|
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
| 1
|
C1=CC=C(C=C1)P(=O)(CC(=O)N/N=C/C2=C(C(=CC(=C2)Br)Br)O)C3=CC=CC=C3
| 1
|
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)C(=O)NC4=CC=C(C=C4)C(=O)O
| 0
|
CC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC(=O)C
| 1
|
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O
| 0
|
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
| 0
|
CC(C)NC(=S)N/N=C/C1=CN(N=C1C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3
| 1
|
CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
| 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)Cl)C
| 0
|
C[C@H](CC1=CC=CC=C1)N(C)CC#C
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31
| 1
|
CC4CCN(S(=O)(=O)c1ccc2c(c1)c(=O)c(=O)n2Cc3ccccc3)CC4
| 1
|
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
| 0
|
COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl
| 0
|
CCN(CC)CC1=NC=CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3Cl
| 0
|
C1=CC2=C(N([N+](=C2C=C1)[O-])CCC(=O)N)C(=O)C3=CC(=C(C(=C3)Cl)N)Cl
| 1
|
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C
| 0
|
CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=O)NC4=CC=CC=C43)C)C
| 1
|
O=C/3OC[C@H](Cc2ccc1OCOc1c2)C3=C/c5ccc4OCOc4c5
| 1
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
| 0
|
CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
| 0
|
C(CCCC(=O)O)CCCC(=O)O
| 1
|
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
| 0
|
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
| 0
|
CC(C)C[C@@H](C(=O)O)NC(=O)C
| 0
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
| 0
|
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C
| 0
|
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
| 0
|
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
| 1
|
C1C(CCN(Cc2ccsc2)C1)O
| 1
|
O=c3c(=O)n(Cc2cc1ccccc1s2)c4c(N(=O)=O)cccc34
| 1
|
COC1=CC=C(C=C1)N(CC2=CC(=O)NC3=CC=CC=C32)C(=O)CCl
| 1
|
COC1=CC=CC(=C1)C(C(=O)NC2=CC=C(C=C2)F)N(C3CC3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)C(NC(=O)c2cc(C)on2)[C@H](C)C)Cc3ccccc3
| 1
|
CC1=CC(=C(C=C1)NC(=O)CCC(=O)NNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C
| 1
|
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
| 0
|
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
| 0
|
CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
| 1
|
C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)O
| 1
|
N1(Cc2cccc(c2)Cl)CCN(C(=O)C)CC1
| 1
|
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2ccco2)c3ccc(C(C)(C)C)cc3
| 1
|
COC1=CC=C(C=C1)C(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)CCl)C3=CC=CC=C3
| 1
|
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
| 0
|
CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
| 1
|
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
| 1
|
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
| 0
|
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
| 0
|
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
| 1
|
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O
| 1
|
CC1=CN(C(=O)C=C1)C2=CC=CC=C2
| 0
|
CC1=CC(=NC(=N1)N2CCCC(C2)C(=O)NCCC3=CC=C(C=C3)F)C
| 1
|
CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O
| 0
|
N1(CCN(C(=O)C)CC1)C(=O)c1cccs1
| 1
|
CC1=CC=C(C=C1)CN2C(=O)CSC3=C2C=C(C=C3)C(=O)NCCN4CCOCC4
| 1
|
N1(CCN(C(=O)C)CC1)S(=O)(=O)c1ccccc1C#N
| 1
|
CNC[C@@H](C1=CC(=CC=C1)O)O
| 0
|
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C
| 1
|
C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N
| 0
|
C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
| 0
|
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
| 0
|
C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N
| 0
|
CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C
| 1
|
CC(=O)C1=C(C2=CC=CC=C2N1C)OC(=O)C3=CC=CO3
| 1
|
CCC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)O
| 1
|
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