smiles
string | label
int64 |
|---|---|
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
| 0
|
C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O.Cl
| 0
|
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC
| 1
|
N#Cc3c(c1cccc(N(=O)=O)c1)nc(SCc2ccccc2)[nH]c3=O
| 0
|
COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6
| 0
|
CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N
| 0
|
C1=CC=C(C=C1)CCCOC(=O)N
| 0
|
Cc2cc(S(=O)(=O)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O)c(Cl)cc2Cl
| 1
|
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O
| 0
|
N(C(=O)C)[C@@H](CC(=O)N)C(=O)NCC=C
| 1
|
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn3[nH]c(=O)c2ccccc2c3=O)C(C)O)C(C)C
| 1
|
CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3
| 0
|
CC1=CC(=CC(=C1)N2C(=CC(=C2C)C(=S)N3CCOCC3)C)C
| 1
|
C=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C)c(Cl)c1Cl
| 0
|
C1C(CN(C1=O)CC(=O)N/N=C/C2=C(C=CC(=C2)Br)O)C3=CC=CC=C3
| 1
|
COC1=C(C=C(C=C1)/C=N/NC(=O)CN2C3=CC=CC=C3N=N2)OC
| 1
|
C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])O
| 1
|
CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CS4
| 1
|
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O
| 0
|
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O
| 0
|
CC1=C(N=C(S1)/N=C/2\C=C(OC3=CC=CC=C32)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5
| 1
|
O=C(Cn1nnc2ccccc21)c1ccc(Br)cc1
| 1
|
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl
| 0
|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C
| 0
|
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
| 0
|
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl
| 0
|
C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N
| 0
|
CCCCCCC(CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)C(=O)NC(/C=C/C(=O)OCC)CC2CCNC2=O
| 1
|
CCCN[C@@H]1CCC2=C(C1)SC(=N2)N
| 0
|
CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31
| 0
|
C1=CC=C(C=C1)CC2=NN=C(S2)NC(=O)NC3=CC=CC=C3F
| 1
|
C1COCCN1C(=O)CN2C=C(C3=CC=CC=C32)/C=C/4\C(=O)NC(=O)N(C4=O)C5=CC=CC=C5F
| 1
|
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
| 0
|
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2
| 0
|
N1(C(=O)CCCCC(=O)N([C@@H](C(=O)N[C@@H]([C@H](NC(=O)[C@H]1c1cnccc1)CCOC)COC)c1cnccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
| 1
|
COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O
| 0
|
COC1=CC=C(C=C1)N(C(=O)CN2C3=CC=CC=C3N=N2)C4(CCCCC4)C(=O)NC5CCCC5
| 1
|
COC1=CC=C(C=C1)C(=O)OC2=CN=CC=C2
| 1
|
CC1=C(C(NC(=S)N1)C2=CC=C(O2)C3=CC=CC=C3C(=O)OC)C(=O)OC
| 1
|
C1=CC=C2C(=C1)C(=O)N(C=N2)NC(=O)C3=CC=C(C=C3)Br
| 1
|
CC1=CC2=C(C=C1C)NC(=O)CC2C3=CC=CC=C3F
| 1
|
N1(CCN(CC1)S(=O)(=O)c1c(C)ccc(c1)C)C(=O)C
| 1
|
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
| 1
|
CC1=C(C(=O)C=CN1C)O
| 0
|
C1CN(/C(=N/[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl
| 0
|
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
| 1
|
C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C
| 0
|
CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
| 1
|
COC1=C(C=C(C=C1Cl)C(=O)NN)Cl
| 1
|
CC1=CC(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])C)C(=O)CCl
| 1
|
CC1=CC(=C(C=C1)C)OC(C)C(=O)NC2=NC=CS2
| 1
|
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
| 0
|
COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccco1
| 1
|
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O
| 0
|
CC(=O)NC(C(=O)O)C(C)(C)SN=O
| 1
|
C1COCCN1CCCC2=CC=C(C=C2)COC3=CC=CC=C3
| 0
|
C1=CC=C(C=C1)C(CC(=O)O)CN
| 0
|
CC1=C(C(=NO1)C)S(=O)(=O)N(CC(=O)NC2=C(C=CC(=C2)Cl)OC)C3=CC=C(C=C3)OC
| 1
|
Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1
| 1
|
C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)F
| 0
|
C1=CC=C(C(=C1)C/C(=N/NC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)O)[N+](=O)[O-]
| 0
|
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O
| 0
|
CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
| 0
|
CC(C)C(=O)NC1=CC=CC(=C1)/C(=N/NC(=O)C2=CC(=C(C=C2)Cl)Cl)/C
| 1
|
COC1=C(C=C(C=C1)C2CC(=NN2C(=O)CCl)C3=CC=CS3)OC
| 0
|
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)SC2)C(=O)O
| 0
|
CC1=NC=C(N1CCO)[N+](=O)[O-]
| 0
|
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC
| 0
|
CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)C=[N+]=[N-])NC(=O)OCC1=CC=CC=C1
| 1
|
O=c3c(=O)n(Cc2cc1ccccc1s2)c4ccc(F)cc34
| 1
|
Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
| 1
|
C1=CC=NC(=C1)SCC(=O)NC2=NON=C2[N+](=O)[O-]
| 1
|
CC1CCN(CC1)C2=NN3C(=NN=C3CCC(=O)NCCCOC(C)C)C=C2
| 1
|
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O
| 0
|
COC1=CC=C(C=C1)C(=O)N2CCCC2=O
| 0
|
C1C[C@H](NC1)C(=O)O
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=CC(=CC=C2)OC)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
O=C(Oc1cncc(Cl)c1)c1ccc2[nH]ccc2c1
| 1
|
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
| 0
|
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O
| 1
|
CC(=O)NC1=CC=C(C=C1)CC(=O)O
| 0
|
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC
| 0
|
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
| 0
|
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O
| 1
|
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
| 1
|
C1CN(CCN1C2=CC=CC=C2)C(=S)NC3=CC(=CC=C3)S(=O)(=O)C(F)F
| 1
|
C1=CC=C2C(=C1)C=CC=C2OCC(CO)O
| 0
|
C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3
| 0
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(=O)O
| 1
|
CCOC1=CC=CC=C1C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O
| 1
|
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)O
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
| 0
|
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
| 0
|
CCN(C1=CC=CC=C1C)C(=O)/C=C/C
| 0
|
CC1(C2CCC(C2)C1(C)NC)C
| 0
|
CC1CCN(CC1)C2=C3C(=C(SC3=NC(=N2)C)C(=O)NC4=CC5=C(C=C4)OCCO5)C
| 0
|
CC1(C2CC=C(C1C2)/C=N/NC(=S)NC)C
| 1
|
C[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC(=CC=C4)F)C5=CC=C(C=C5)F)C(=O)N(C3=O)C6CCCCC6
| 1
|
CC1=CC2=C(C=C1)NC(=O)C(=C2)C3C4=C(C5=C(C=CC=N5)C=C4)OC(=C3C#N)N
| 1
|
C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O
| 0
|
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