smiles
string | label
int64 |
|---|---|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
| 0
|
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O
| 1
|
N1(C(=O)C2CCN(C(=O)C)CC2)CCCCC1
| 1
|
n1cc(NC(=O)CC2CCCCC2)ccc1
| 1
|
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
| 0
|
CC1=C(C=CC(=C1)Cl)NC(=S)NC2=CC=CC=N2
| 1
|
CNC(=O)OC1=CC2=C(C=C1)N=CC=C2
| 1
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
| 0
|
CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)O
| 1
|
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
| 1
|
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
| 0
|
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
| 0
|
C1=CC(=CC=C1CN)S(=O)(=O)N
| 0
|
CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3
| 1
|
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
| 1
|
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
| 1
|
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
| 1
|
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc2ccc(N(=O)=O)cc2Cl)c3ccc(N(=O)=O)cc3
| 0
|
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
| 0
|
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
| 1
|
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
| 0
|
C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N
| 1
|
CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
| 1
|
N1(CCN(C(=O)COc2ccc(C)cc2)CC1)C
| 1
|
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)C(=O)O)SC=C3
| 1
|
C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl
| 0
|
CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
| 1
|
Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1
| 1
|
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
| 1
|
CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C
| 0
|
C/C(=N\NC(=S)N)/C=C/C1=CC=CC=C1
| 1
|
Cc1oc(C(C)(C)C)cc1-c1cc(NS(=O)(=O)c2cccs2)n[nH]1
| 1
|
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c1
| 1
|
C1(C(=O)NC(=O)N1)NC(=O)N
| 0
|
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC
| 1
|
O=c2cc(c1ccc(O)c(O)c1)oc3cc(O)cc(O)c23
| 1
|
CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
| 0
|
CN1CCN(CC1)CC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
| 1
|
n1cc(CC(=O)Nc2cccc(O[C@H]3NC(=O)C3)c2)cnc1
| 1
|
CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)CC4=CC=CC=C4
| 1
|
C1=C(C=C(C=C1C(F)(F)F)NS(=O)(=O)C2=C(N=CC(=C2)Br)N)C(F)(F)F
| 1
|
n1ccc(OC)cc1NC(=O)Cc1ccc2ccccc2c1
| 1
|
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
| 1
|
COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC
| 0
|
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O
| 0
|
C/C(=N\NC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)/C4=CC(=CC=C4)Br
| 0
|
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
| 0
|
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl
| 0
|
C1=CC(=CC=C1C(=O)O)N
| 0
|
C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
| 0
|
C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43
| 1
|
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
C1=CC=C(C(=C1)C(=O)OCCO)O
| 0
|
CC1=CC(=CC=C1)N2CC(OC2=O)CO
| 0
|
CCNC/C=C\CNCCCCNCCCCNC/C=C\CNCC
| 1
|
CC1=CC=C(O1)CNC(=O)C2=CN(C(=O)C3=C2C4=CC=CC=C4N3C)C5CCCCC5
| 1
|
CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1
| 0
|
CC(=O)N[C@@H](CO)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=O)Cc1c[nH]cn1)C(C)C
| 1
|
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
| 1
|
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl
| 1
|
c1(ccccc1)COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
| 1
|
C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6
| 1
|
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1
| 1
|
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
| 0
|
COC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=C(C=C(C=C3)C(=O)NC4=CC(=CC=C4)F)NC2=O)O
| 1
|
n1cccc(c1Cl)NC(=O)C
| 1
|
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0
|
CCC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CC=C3OC
| 1
|
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F
| 0
|
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
| 0
|
c1([C@H]2CN(C(=O)C)CCO2)ccc(cc1)F
| 1
|
COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC
| 0
|
C1=CC=C2C=C(C=CC2=C1)/C=N/NC(=S)N
| 1
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
| 0
|
CC1=CC(=CC=C1)O
| 0
|
C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@H](C2CCOCC2)NC(=O)C3CCCCCC3)/N1C
| 1
|
CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
| 1
|
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
| 1
|
CC1=CC=C(C=C1)C(=O)C2=C3C=CC=CC3=[N+](N2CCC(=O)N)[O-]
| 1
|
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
| 1
|
CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4
| 0
|
C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4
| 1
|
C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=CO4
| 1
|
CCCOC1=CC(=C(C=C1)/C=N/NC2=CC(=NC=N2)N3CCOCC3)O
| 1
|
CC1=CC=C(C=C1)C(=O)COC(=O)CCN2C(=O)C3C4CC(C3C2=O)C(C4Br)Br
| 1
|
C1=NC2=C(N1)C(=S)N=CN2
| 1
|
C1CSC2=NC(CN21)C3=CC=CC=C3
| 0
|
C1CCCC(CC1)NC(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
| 0
|
N(C(=O)c1cc(ccc1C)/C=N/O)[C@@H](c1cccc2c1cccc2)C
| 0
|
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
| 0
|
CC(C(C1=C(C=CC(=C1)OC)OC)O)N
| 0
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
| 0
|
CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl
| 0
|
CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
| 1
|
O=C(Oc1cccnc1)c1ccc(Cl)cc1
| 1
|
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C
| 0
|
CC1=CC(=C(C=C1)O)NC2=NC=NC3=CC=CC=C32.Cl
| 1
|
CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
| 0
|
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