smiles
string | label
int64 |
|---|---|
C(=O)(NC1CC1)N(C)Cc1cc(C)on1
| 1
|
CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4
| 1
|
O=C(CSc1ccccn1)Nc1nonc1[N+](=O)[O-]
| 1
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
| 0
|
CCC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCN(CC4)C)F
| 1
|
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1
| 1
|
C/C(=N\NC(=S)NC1CCCCC1)/C2=CC=CC=C2
| 1
|
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O
| 0
|
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
| 0
|
CC1=CC(=C(C=C1)OCC(=O)N/N=C\C2=C(NN(C2=O)C3=CC=CC=C3)C)[N+](=O)[O-]
| 1
|
CC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=CC=CC=C3C=C2OCC(=O)NCC4=CC=CO4
| 1
|
C1COCCN1CCN2C=NC=C2[N+](=O)[O-]
| 0
|
CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
| 0
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC
| 1
|
C1=CC=C(C=C1)/C=N/NC(=S)N
| 1
|
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
| 0
|
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
| 0
|
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
| 0
|
C1=CC=C(C=C1)CN(C2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CSCC(=O)O
| 1
|
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
| 1
|
C1=CC2=C(C(=C(C=C2I)I)O)N=C1
| 0
|
CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
| 1
|
C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
| 0
|
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
| 0
|
CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC
| 0
|
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=N/NC(=S)N)OC
| 1
|
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
| 0
|
CN(CC1=NC=CN=C1)C(=O)C2=NOC(=C2)COC3=CC=CC=C3SC
| 1
|
C1=CC(=CC=C1CSC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)N=CS4)C#N
| 1
|
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)CCl
| 1
|
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
| 0
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
| 0
|
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C
| 0
|
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C=C3CCN(C3=C2)C(=O)C4=CC=C(C=C4)C5=C(C=C(C=C5)C6=NOC(=N6)C)C)OC
| 1
|
CCOCCOC(=O)/C=C/C1=CC=C(C=C1)OC
| 0
|
CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3
| 1
|
CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
| 0
|
CC(=O)N1C=C(C2=CC=CC=C21)N(C3=CC=C(C=C3)[N+](=O)[O-])C(=O)CCl
| 1
|
CC(C)NC(=O)CN1CCN(CC1)C2=NC=CC=N2.C(=O)(C(=O)O)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](C[C@@H]1CCNC1=O)C(=O)c2cccs2)C(C)O)C(C)C
| 1
|
C1=CC=C(C=C1)COC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC(=CC=C2)Cl
| 1
|
CC(=O)N(C1=CC=C(C=C1)C(F)(F)F)S(=O)(=O)C2=CC=C(C=C2)N3C(=O)CCC3=O
| 0
|
C[C@@H](C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
| 0
|
CC(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
| 1
|
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC
| 0
|
O=C(Cc1nccs1)c1nccs1
| 1
|
C[C@@H](NC(=O)c1c(C)ccc(N)c1)c1cccc2c1cccc2
| 1
|
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CC=CC=C7)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C
| 1
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
| 0
|
C1CN(CC2=C1NC3=C2C=C(C=C3)Br)C(=O)CN4CCSCC4
| 1
|
CCC1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4
| 1
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C
| 0
|
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)N/N=C/C3=C(C4=CC=CC=C4S3)O
| 1
|
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
| 0
|
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
| 0
|
CCN(CC)C(=O)C1=CC=CC(=C1)C
| 0
|
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)COC(=O)C4=CN=CC=C4
| 1
|
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
| 0
|
C1C(OC2=CC=CC=C2O1)C(=O)NC3=NC(=CS3)C4=CC=CC=N4
| 0
|
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N
| 0
|
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
| 0
|
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
| 0
|
O=S(=O)(c1ccc(N)cc1)Nc1ccccn1
| 1
|
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC
| 0
|
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)N=O
| 0
|
C1=CC(=S)N(C=C1)O
| 0
|
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
| 1
|
CC1=CC(=C(N1CCCC(=O)OC)C)C(=O)CCl
| 0
|
C1CN(CCN1C2=CC=CC=C2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
| 1
|
C1CC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=CC=CC=C3
| 1
|
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
| 0
|
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O
| 1
|
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O
| 0
|
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F
| 1
|
C1=CC=C(C=C1)CN(C(C2=CC=CS2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
| 0
|
CCC1=NC(=C2C(=N1)N(N=N2)CC3=CC=CC=C3Cl)NC4=CC(=C(C=C4)OC)OC
| 1
|
C1CC(NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl
| 0
|
CC1=CC(=CC=C1)C(=O)NC2=NN=C(S2)S(=O)(=O)NC3=CC=CC(=C3)C
| 1
|
CC1CCC2=C(C1)SC(=C2C(=O)OC)NS(=O)(=O)C3=CC=C(C=C3)C
| 1
|
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C.Cl
| 1
|
CCNC(=S)N/N=C/C1=CC=CS1
| 1
|
CCN1C2=NC3=C(C=CC=C3C=C2C(=N1)NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])C
| 1
|
CN1C(=C(C=N1)Cl)C(=O)NC2=CC3=C(C=C2)OCO3
| 1
|
CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl
| 0
|
C/C4=C(C(=O)OCCc1ccccc1)/C(c2ccccc2N(=O)=O)C3C(=O)CCCC3N4
| 1
|
C1N(CCCCC1)C(=O)C1=CCC2=C(C1)OCO2
| 1
|
CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2
| 0
|
CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
| 0
|
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N
| 0
|
C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N
| 0
|
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O
| 0
|
C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
| 0
|
C(C(C(=O)O)O)C(=O)O
| 0
|
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
| 0
|
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
| 0
|
CC(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCC3)C(=O)C4=CSN=N4
| 1
|
CN(C)C(=S)SSC(=S)N(C)C
| 0
|
CCOC1=CC=C(C=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C
| 1
|
CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O
| 1
|
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