smiles
string | label
int64 |
|---|---|
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]
| 0
|
CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C)C
| 1
|
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
| 0
|
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
| 1
|
Cc1c(O)c(O)cc2c1C/C=C/4[C@@]2(C)CC[C@@]5(C)C3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C
| 1
|
C1=CSC(=C1)CC(=O)NNC(=S)NC(=O)/C=C/C2=CC=CS2
| 1
|
C/C(=N\NC(=S)NC1CCCCC1)/C2=CC=C(C=C2)C#N
| 1
|
C1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)Cl)N
| 1
|
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
| 0
|
COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2
| 1
|
CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC
| 0
|
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C.CC(=O)O
| 0
|
CC(=O)NC(C)C(=O)N[C@@H](CO)C(=O)NC(C(=O)[C@@H](CO)C(=O)N[C@H](C=O)CCC(N)=O)C(C)O
| 1
|
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(C5(OC6(C)C)C/C=C(/C)\C(=O)O)O)O)C)C
| 1
|
CSCC[C@@H](C(=O)O)N
| 0
|
CC1=CC(=CC(=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)N4CCC5=CC=CC=C54)C
| 1
|
CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
| 0
|
CC1=CC=C(C=C1)C2=CC(=NN2)NC(=O)C3=CC=CC=C3[N+](=O)[O-]
| 1
|
C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O
| 0
|
N(C1CCN(C(=O)C)CC1)C(=O)c1ccccc1
| 1
|
C1=NC2=C(N1)C(=S)N=CN2
| 0
|
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
| 0
|
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
| 0
|
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N
| 0
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
| 0
|
CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C
| 0
|
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl
| 0
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC
| 0
|
C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
| 0
|
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
| 0
|
C1C(OC2=CC=CC=C2O1)CN3C4=CC=CC=C4C(=O)C3=O
| 1
|
c1(CCNC(=O)c2c(cccc2)F)ccncc1
| 1
|
CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
| 0
|
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
| 0
|
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
| 0
|
CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4
| 0
|
CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32
| 0
|
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
| 0
|
CCC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C=NC4=CC=CC=C43
| 1
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
| 1
|
CC(C)OC1=CC=CC=C1OC(=O)NC
| 0
|
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N
| 0
|
c1cccc(c1)N(C(=O)C)[C@H]1CCS(=O)(=O)C1
| 1
|
CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)C(CC(=O)[C@@H](NC(=O)[C@H](CO)NCC(=O)OC(C)(C)C)C(C)C)Cc2ccccc2
| 1
|
CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=C(C=C2)CNC(=O)OC(C)(C)C
| 1
|
N1(CCN(C(=O)C)CC1)C(=O)c1ccco1
| 1
|
C1(C(C(C(C(C1O)O)O)O)O)O
| 0
|
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
| 0
|
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
| 0
|
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O
| 1
|
C/C(=N\N=C(/N)\SC1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl)/C3=CC=CS3
| 1
|
CCC1=C(SC(=C1C(=O)N2CCOCC2)NC(=O)CC3=CC=CC=C3OC)C
| 1
|
CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O
| 0
|
CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O
| 1
|
C1=CC=C2C(=C1)C(=NO2)CS(=N)(=O)O
| 0
|
CC[Hg]Sc1ccccc1C(=O)O[Na]
| 1
|
C/C(=N\NC(=S)NC)/C1=CC2=C(C=C1)OCCO2
| 1
|
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
| 0
|
C1=CC=C(C(=C1)/C=C/C(=O)NC2=CN=CC=C2)Cl
| 1
|
C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F
| 0
|
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O.O.O.O.O.O.O.O.O
| 1
|
N1(CCN(CC1)S(=O)(=O)c1c(cccc1F)F)C(=O)C
| 1
|
CC1=NC(=CO1)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4
| 1
|
C1=CC(=C(C(=C1)Cl)/C=C/C(=O)NC2=CN=CC=C2)F
| 1
|
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
| 0
|
COc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1
| 1
|
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O
| 0
|
CC1CC2=CC=CC=C2N1C3=NC(=NC4=C3N=NN4CC5=CC=CC=C5)C6CC6
| 1
|
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
| 0
|
COC1=CC(=C(C=C1)C(=O)NN2C=NC3=C(C2=O)C(=CS3)C4=CC=CS4)O
| 1
|
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl
| 1
|
CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
| 1
|
O=C(Oc1cncc(Br)c1)c1ccco1
| 1
|
O=c2c(=O)n(Cc1ccc(F)cc1Cl)c3ccc(I)cc23
| 1
|
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O
| 0
|
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O)Cl
| 0
|
C[C@@H](C1CCCCC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C#N)N=C2C5=CC6=C(C=C5Br)OCO6
| 0
|
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
| 0
|
CC1=CC=C(C=C1)C2C3=C(NC4=C2C(=O)CC(C4)(C)C)ON=C3C
| 1
|
C#CCN[C@@H]1CCC2=CC=CC=C12
| 0
|
CC(=O)N(C)CC1=CC=C(C=C1)C(=O)CCl
| 1
|
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4
| 1
|
CC1=C(C(=CC=C1)CC2=CN=CN2)C
| 0
|
C[N+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2
| 0
|
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
| 0
|
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br
| 0
|
CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C
| 0
|
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
| 1
|
COC1=CC=CC(=C1O)/C=N/NC(=O)C(=O)N/N=C/C2=C(C(=CC=C2)OC)O
| 1
|
C1=CC=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)OC4=CC(=C(C=C4)C#N)C#N
| 1
|
N12C(=O)CCCCC(=O)N3[C@@H](C(=O)N4N(C(=O)[C@H](N(C(=O)CC)c5ccc(cc5)[C@@]5(CC[C@@](c6ccc2cc6)(CC5)C)C)c2cnccc2)[C@]25[C@](NC(=O)[C@H](N(C(=O)CC)c6ccc(cc6)C(C)(CCC(c6ccc3cc6)(C)C)C)c3cnccc3)(COC)[C@@H]4C[C@@H]([C@@H](NC(=O)[C@H]1c1cnccc1)CNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c1cnccc1)[C@@H](OC)[C@@H](OCC2)C5)c1cnccc1
| 1
|
C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F
| 0
|
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
| 0
|
C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
| 0
|
C1CN(CCN1C(=O)C2=CC(=CN=C2)Br)S(=O)(=O)C3=CC=CC=C3C(F)(F)F
| 1
|
c1cc(CS(=O)(=O)N)c(C)cc1F
| 1
|
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O
| 0
|
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C
| 1
|
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N
| 0
|
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