smiles
string | label
int64 |
|---|---|
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O
| 0
|
CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O
| 1
|
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C
| 1
|
CC(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.CS(=O)(=O)O
| 0
|
C1=CNC(=O)NC1=O
| 0
|
O=C(Oc1cncc(Cl)c1)c1ccc2cc[nH]c2c1
| 1
|
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
| 0
|
C1CC2=C(C1)C=C(C=C2)N(C(C3=CC=CO3)C(=O)NCC4=CC=CO4)C(=O)CN5C6=CC=CC=C6N=N5
| 1
|
CN(C)c3ccc(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc2ccccc2Cl)cc3
| 0
|
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O
| 0
|
c1c(ccc(CNC(=O)C)c1)S(=O)(=O)N
| 1
|
C[C@@H](C(=O)OC(C)C)N[P@@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
| 0
|
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
| 0
|
C1C(OC2=CC=CC=C2O1)C(=O)N/N=C/C3=C(N(C(=O)C4=CC=CC=C43)C5=CC=CC=C5Cl)O
| 1
|
C1CSC2=N[C@H](CN21)C3=CC=CC=C3
| 0
|
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl
| 1
|
C1=CC(=CN=C1)CNC(=O)/C=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
| 1
|
COC1=CC=CC(=C1)C(C(=O)NCC2=CC=CO2)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
C1CC(OC1)CNC(=O)CCNC(=O)CN2C=NC3=CC=CC=C3C2=O
| 1
|
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
| 0
|
CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC
| 0
|
C1CC(=O)N(C1)CC(=O)N
| 0
|
CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)C
| 1
|
CC(C)CC(=O)NC(C1=CC=CC=C1Cl)C2=C(C=CC3=CC=CC=C32)O
| 1
|
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O
| 1
|
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC
| 0
|
C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5
| 0
|
C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.Cl
| 0
|
CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl
| 1
|
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1
| 0
|
CN(CCOP(=O)(O)O)C(=N)N
| 0
|
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4
| 0
|
CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N
| 1
|
CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1
| 0
|
N1(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)C(=O)C
| 1
|
CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1
| 1
|
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
| 0
|
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
| 0
|
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
| 0
|
CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4
| 0
|
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O
| 0
|
CC1=CC(=CC=C1)CCNC(=O)C(=O)CC(=O)C2=CC=C(C=C2)OC
| 1
|
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
| 1
|
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C
| 0
|
COC1=CC=CC(=C1)/C=N/NC(=S)NC2=CN=CC=C2
| 1
|
CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
| 0
|
N1(CCN(Cc2cccc(c2)C)CC1)C(=O)C
| 1
|
CCOC1=CC=CC=C1C(=O)N
| 0
|
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl
| 0
|
CCOC1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NC(=C(S3)C(=O)OC)C)O)C(=O)C4=CC=C(O4)C
| 1
|
C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl
| 0
|
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
| 0
|
CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
| 0
|
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O
| 0
|
CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)N(C=N3)C
| 1
|
COC1=CC=C(C=C1)NC(=O)CC2C(=O)NCCN2C(=O)NC3=CC=C(C=C3)C(F)(F)F
| 1
|
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C
| 0
|
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O
| 0
|
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
| 0
|
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N
| 0
|
CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C
| 0
|
C1(CS(=O)(=O)C1)O
| 1
|
CN(C)c3ccc(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc2ccc(N(=O)=O)cc2Cl)cc3
| 1
|
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
| 0
|
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
n1ccc(C)c(NC(=O)Cc2cccc(Cl)c2)c1
| 1
|
OC[C@H]3O[C@@H](n2cnc1c(Cl)ncnc12)[C@H](O)[C@@H]3O
| 1
|
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
| 0
|
CC1=C(C(NC(=S)N1)/C=C/C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
| 1
|
N#Cc1cccc(CC(=O)Nc2cccnc2)c1
| 1
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl
| 0
|
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)O
| 1
|
CC(C)(C)C1=CC=C(C=C1)NC(=O)CSC2=NNC(=O)N2C3=CN=CC=C3
| 1
|
CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
| 1
|
CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O
| 0
|
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
| 1
|
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
| 0
|
CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O
| 0
|
C(=O)(C)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C\C(=O)OC)CN)CCc1nc2c(s1)cccc2
| 1
|
CC(C)C(=O)Nc4ccc(N(Cc1ccn(C)c1)C(=O)Cn3nnc2ccccc23)cc4
| 1
|
COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N
| 0
|
CC(=O)NC1C2=C(C=CC(=C2)Br)N(C1=O)CCN3CCOCC3.Cl
| 1
|
C/C(=N\NC(=S)N)/C1(CCCCC1)C
| 1
|
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O
| 0
|
C1=CC2=NON=C2C(=C1)S(=O)(=O)NC3=C(C=CC(=C3)F)F
| 1
|
CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.Cl.Cl
| 1
|
CC1=CC=CC=C1OCC(CO)O
| 0
|
C1=CC=C(C=C1)CCN(C(C2=CC=CO2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=CC=C(C=C2)OC)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC
| 0
|
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl
| 1
|
COC1=C(C=CC(=C1)/C=N/NC(=O)/C(=C\C2=CC3=C(C=C2)OCO3)/NC(=O)C4=CC=CC=C4)O
| 1
|
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
| 0
|
CC1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=CC=C4S3)C)C
| 1
|
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O
| 0
|
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
| 0
|
C1=C(C(=CC2=C1N=C(C(=N2)[O])[O])[N+](=O)[O-])C#N
| 0
|
n1c(NC(=O)C)sc2cccc(OC)c12
| 1
|
CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C
| 0
|
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