smiles
string | label
int64 |
|---|---|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
| 0
|
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
| 0
|
CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1
| 1
|
C([C@H](C(=O)O)N)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
| 0
|
CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F
| 0
|
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO.OS(=O)(=O)O
| 1
|
CCC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCC3)C(=O)C4=CC=CO4
| 1
|
CN(CC#C)CC1=CC=CC=C1
| 0
|
CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
| 0
|
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
| 0
|
CC(C)NCC(C1=CC(=CC(=C1)O)O)O
| 0
|
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
| 1
|
N(C(=O)CC)([C@@H](C(=O)NC(C)(C)C)c1cnccc1)c1noc(c1)C(C)(C)C
| 1
|
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
| 0
|
c1c(csc1)[C@H]1[C@@H](C(=O)N)CCC1
| 1
|
CC1(C(=O)N(C(=O)N1)CC(=O)NCC2=CC=CO2)C3=CC4=C(C=C3)C=C(C=C4)OC
| 1
|
CC(C)c3cc2CCC1[C@@](C)(C)C(O)CC[C@]1(C)c2cc3O
| 1
|
C1=CC(=CC=C1C(=O)NCC(=O)O)N
| 0
|
N(CCC(=O)OCC)C(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c1cnccc1
| 1
|
C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F
| 0
|
O=C(Oc1cncc(Cl)c1)c3ccc2cc[nH]c2c3
| 0
|
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F.Cl.Cl
| 0
|
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
| 1
|
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
| 0
|
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O
| 1
|
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
| 0
|
CCN1C=C(C=N1)C(=O)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]
| 1
|
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
| 0
|
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C(=CS3)C)C(=O)N2
| 1
|
C1=CC=C(C(=C1)C2=NN(N=N2)CC(=O)NCC3=CC=CO3)NC(=O)C4=CC=CC=C4F
| 1
|
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C
| 0
|
C1=CSC(=C1)C(=O)OC2=CC3=C(C=C2)C=CC(=O)O3
| 1
|
CC(C)CCNC(=S)NC1=CC=CC=C1F
| 0
|
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1
| 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
| 1
|
N=Cc1ncccn1
| 1
|
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
| 0
|
C[N+]1=CC=CC(=C1)OC(=O)N(C)C
| 0
|
CC(=O)OC1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)OCC(=O)NC3=CC=CC=C3OC4=CC=CC=C4
| 1
|
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)O
| 0
|
C(C(C(=O)O)S)C(=O)O
| 0
|
CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl
| 0
|
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
| 0
|
CC1=CC(=C(C(=C1)C)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3)C
| 1
|
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F
| 1
|
CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-]
| 0
|
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
CC(C)C(=O)Nc4ccc(N(C(=O)Cn2nnc1ccccc12)C(C(=O)NC(C)(C)C)c3ccn(C)c3)cc4
| 1
|
C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
| 0
|
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
| 0
|
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12
| 1
|
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
| 0
|
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F
| 0
|
N12C(=O)CCCCC(=O)N([C@@H](C(=O)N[C@]3([C@@H]4N(C(=O)[C@H]1c1cnccc1)N(C(=O)[C@H](N(C(=O)CC)c1ccc(cc1)[C@@]1(CC[C@@](c5ccc2cc5)(CC1)C)C)c1cnccc1)[C@]13CCO[C@H]([C@H](OC)C4)C1)COC)c1cnccc1)c1ccc(cc1)C(C)(C)C
| 1
|
O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1
| 1
|
CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)CCC2
| 0
|
C=C(C)[C@@H]4CC[C@]5(C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(C)C1CC[C@]23C)C45
| 1
|
CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]
| 0
|
CC1=CC(=CC(=C1)NC(=S)NC2=CC=CC=N2)C
| 1
|
CC1(C(=O)N(C2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)COP(=O)(O)O)C
| 0
|
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O
| 0
|
C[C@H](CC[C@H](C(C)C)O)[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
| 0
|
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3
| 1
|
CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]
| 0
|
CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)NC4=C3CCCC4
| 1
|
CC(C)NC(=S)N/N=C/C1=C(C=CC(=C1)Br)O
| 1
|
CN(CC(=O)O)C(=N)N
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=C(C(=CC=C2)OC)OC)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)/C=N/NC(=S)N
| 1
|
C1=CC=C(C=C1)CCNN
| 0
|
CC1=CC(=CC=C1)NC(=S)NC2CCCC2
| 1
|
CC1CCCC(C1C)NC(=O)NC(=O)CCl
| 1
|
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
| 1
|
CCC(=N)N
| 1
|
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O
| 0
|
C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CS2)/C(=O)N/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])O
| 1
|
C1CCN(C[C@@H]1F)Cc1nnc(C)s1
| 1
|
N1(CCN(CC1)S(=O)(=O)c1cc(ccc1)F)C(=O)C
| 1
|
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
| 0
|
C1COCCN1S(=O)(=O)C2=CC=C(S2)CC(=O)NC3=C(C=C(S3)C4=CC=CC=C4)C(=O)N
| 1
|
CC1=C(C=CC(=C1)NC(=O)CON2C3=C(C=CC(=C3)S(=O)(=O)C)N=N2)Br
| 1
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
| 0
|
CC1=C(C(=NN1)C2=C(C=C(C=C2)OCC(=C)C)O)C3=CC=CC=C3
| 1
|
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCNC2=C(C=C(C=C2I)[N+](=O)[O-])C(=O)N1)C(=O)N)CC(=O)N
| 1
|
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O
| 0
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)N/N=C/C3=CC=C(O3)C4=C(C=CC(=C4)C(=O)O)Cl)O
| 1
|
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
| 0
|
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
| 1
|
C1=NC2=C(N1COCCO)N=C(NC2=O)N
| 0
|
CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC
| 0
|
COC(=O)c1cc2c(O)cc(C(F)(F)F)nc2o1
| 1
|
C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O
| 0
|
CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3
| 0
|
C1=CC=C2C(=C1)/C(=C/C3=C(N(C(=O)NC3=O)C4=CC=CC=C4F)O)/C=N2
| 1
|
CCN(C1=CC=C(C=C1)OC)S(=O)(=O)C2=NN=C(S2)NC(=O)COC3=CC=C(C=C3)C
| 1
|
CC(C)N1C2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]
| 0
|
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C
| 1
|
N(C(=O)CC)([C@@H](C(=O)Nc1c(CC)cccc1C)c1cnccc1)c1cnc(cc1)C(C)C
| 1
|
C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3
| 0
|
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