smiles
string | label
int64 |
|---|---|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
| 0
|
C1=NC2=C(N1)C(=S)N=C(N2)N
| 1
|
COC1=CC=CC=C1OCC(CO)O
| 0
|
c1cc(ccc1)CCNS(=O)(=O)C
| 1
|
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
| 0
|
CCC(=O)Nc4ccc(N(C(=O)Cn2nnc1ccccc12)C(C(=O)NC(C)(C)C)c3ccn(C)c3)cc4
| 1
|
CC(CC1=CC=CC=C1OC)NC
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=C(C=C(C=C2)OC)OC)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
CC(=O)N[C@@H](CS)C(=O)O
| 0
|
N(C(=O)C)[C@@H](C(=O)NCC=C)[C@@H](C)O
| 1
|
CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C
| 1
|
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
| 1
|
C1=CC=C2C(=C1)C(=C(N2CC(=O)O)C(=O)O)C=O
| 1
|
CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]
| 1
|
C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@@H]([C@@H](C4)OC)N5C=NN=N5)C)/C)O)OC)C)C)/C)OC
| 0
|
C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(=NC3C4=CC=CC=N4)C5=C(C6=CC=CC=C6C5=O)O
| 1
|
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O
| 0
|
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
| 0
|
CCOc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1
| 1
|
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@H]4C1=CC(=O)CC4
| 0
|
C=CCC1=C(C(=CC=C1)/C=N/NC(=O)C2=CC(=NN2CC3=CC=CC=C3)[N+](=O)[O-])O
| 1
|
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O
| 0
|
CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)S/C(=C/C4=CC=CC(=C4)C)/C(=O)N3
| 1
|
CC1(CC2=C(CO1)C(=NC(=C2C#N)SC(=O)OC)N3CCOCC3)C
| 1
|
CN(C)NC(=S)NC1=CC=C(C=C1)Cl
| 1
|
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
| 1
|
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
| 1
|
COC1=CC(=C(C=C1C2=NC3=C(C=C(C=C3)Br)C(N2CC(=O)NN)C4=CC=CC=C4)OC)OC
| 1
|
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N
| 0
|
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2
| 0
|
N1(CCC(C(=O)Nc2ccc(nc2)OC)CC1)C(=O)C
| 1
|
C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N
| 0
|
COC1=C(C=CC(=C1)CC=C)O
| 0
|
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2
| 0
|
C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl
| 0
|
COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NC3=CC=CC=C3OC
| 1
|
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
| 0
|
C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C/C=C\[C@H](C[C@H](C(=O)[C@@H]([C@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)/C)OC
| 0
|
C1=CC=C2C(=C1)N=NN2CC(=O)C3=CC=C(C=C3)Cl
| 1
|
CCOC1=CC=C(C=C1)N(CC2=CC3=C(C=C(C=C3)C)NC2=O)S(=O)(=O)C4=CC=CC=C4
| 1
|
C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F
| 0
|
CCN(CC)C1=CC(=C(C=C1)/C=N/NC(=O)C2=C(N(N=N2)C3=NON=C3N)C(C)C)O
| 1
|
CC(C)(C)NC(=O)C(c1ccnnc1)N(C(=O)c2ccco2)c3ccc(C(C)(C)C)cc3
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=CC=CC(=C4)C(=O)O
| 1
|
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O
| 0
|
CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O
| 0
|
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO
| 0
|
CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3
| 0
|
C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
| 0
|
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
| 0
|
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1cccc(N(C)C)c1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c4nc3ccccc3s4
| 1
|
CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C
| 0
|
N1(C(=O)C)CCN(Cc2cccs2)CC1
| 1
|
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
| 0
|
CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
| 0
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
| 0
|
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
| 0
|
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
| 0
|
CN(C)CCNC(=O)C(=O)NCC1N(CCO1)S(=O)(=O)C2=CC=C(C=C2)OC
| 1
|
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CCS(=O)(=O)C3=CC=CC=C3
| 1
|
C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
| 0
|
C1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)C3=CN=CC=C3
| 1
|
CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O
| 1
|
C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3
| 1
|
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
| 1
|
CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C
| 1
|
C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C
| 0
|
CCC(C)(C)NC(=O)C(C1=CC=CN1C)N(C2=CC=C(C=C2)NC(=O)C)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CC(C)(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=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
| 0
|
CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
| 1
|
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)O
| 1
|
CC1=C(C2=C(O1)C(=C(C(=C2F)F)F)F)S(=O)(=O)NC3=CC=CC(=C3)C(F)(F)F
| 1
|
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
| 0
|
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C
| 0
|
CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
| 1
|
C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O
| 0
|
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O
| 0
|
C1=CC=C(C=C1)C\2=NOC(=O)/C2=C\C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-]
| 1
|
C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F
| 0
|
C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N.Cl
| 1
|
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
| 0
|
C1CCC2=NC3=CC=CC=C3C(=C2C1)N
| 0
|
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O
| 0
|
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
| 1
|
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
| 0
|
CC(=O)NC1=CC=C(C=C1)N(C(C2=CC(=C(C=C2)O)O)C(=O)NC3CCCC3)C(=O)CN4C5=CC=CC=C5N=N4
| 1
|
n1ccc(C)c(NC(=O)Cc2cccc(C#N)c2)c1
| 1
|
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
| 0
|
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
| 0
|
N1(CCN(C(=O)C)CC1)C(=O)C
| 1
|
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C
| 0
|
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
| 0
|
CC1=CC(=C(C=C1)O)N=NC2=C(CC(CC2=O)(C)C)O
| 0
|
CNC[C@H](C1=CC(=C(C=C1)O)O)O
| 0
|
CCN(CC)C(=O)N1CCN(CC1)C
| 0
|
CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O
| 0
|
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