smiles
string | label
int64 |
|---|---|
COC(=O)/C=C/[C@H](CCC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3
| 0
|
CCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=O
| 0
|
CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCCNC(=O)OC(C)(C)C)O)O)O
| 0
|
CC1=CC2=CC(=O)C=C3C2=C(N1)C=C(O3)CC4(CC5=NC(=CC6=CC(=CC(=C56)O4)O)C)C
| 0
|
C1=CC2=C(C=C1Br)C(=CN2CC3=CC=C(S3)Cl)C4=NC(=NC=C4)N
| 0
|
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=CC6=C(C=C5)OCO6)O
| 0
|
CC(C)(C)C(=O)OC1CC2(CC(C1C(C2)C3=CC=CC=C3)C4=CC=CC=C4)N5CCCCC5
| 0
|
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F
| 0
|
CN1CCN(CC1)C2=NC=CC3=C2C=C(N3)C4=CC(=CC=C4)F
| 0
|
CC1=C2CC[C@@]3([C@@](C2=CC(=C1C=O)O)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O
| 0
|
COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2C(=O)N3CCCCC3
| 0
|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F
| 0
|
CCCCCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
CC(C)NP1(=S)OCC2=CC=CC=C2O1
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCOCCCCOCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C1CN=C(N1)NC2=CC=C(C=C2)CC3=CC=CC=C3
| 0
|
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)CCC4=CC=CC=C4)C(=O)C5=CC=CC=C5
| 0
|
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C
| 0
|
CC1=CC2=CC(=CC3=C2C(=N1)CC(O3)(C)CC4=CC(=O)C5=C(C=C(C=C5O4)O)CC(=O)C)O
| 0
|
COC(=O)C1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N
| 0
|
CC1(OC(=O)C(=CC2=CC(=C(C=C2OC)OC)OC)C(=O)O1)C
| 0
|
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)OC3=CC(=C(C(=C23)OC)OC)OC
| 0
|
CC(C)C(=O)O[C@H]1C=C2CCN([C@H]2[C@H]3[C@@H]1OC(=O)C4=CC5=C(C=C34)OCO5)C
| 0
|
C1=CC=C2C(=C1)C=CC=C2/C=C/C(=O)C3=CC=C(C=C3)O
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=C(C=C(C=C3)F)F
| 0
|
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OCC4=CC=CC=C4
| 0
|
C1C2C(CN1)C3C4=CC=CC=C4C2C5=CC=CC=C35
| 0
|
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
| 0
|
C1=CC(=CC(=C1)C(F)(F)F)CC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
| 0
|
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4CCN(CC4)C5=C6C=CC(=CC6=NC=C5)Cl)O
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=C(N=C4C=C(C(=CC4=C3)OC)OC)Cl
| 0
|
C1CNCCC1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47
| 0
|
C1=CC(=CC(=C1)Br)CC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
CC(C)[C@@H](CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C(=O)N)C=C1
| 0
|
CC(CN1C=C(C(=O)C2=C1C=C(C=C2)Cl)Br)(CBr)Br
| 0
|
C1=CC2=C(N=C1)N=C(N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
| 0
|
CC(=CCC[C@@]1(C2CC(=O)C=C2CO1)C)C
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=C(C=CC(=C3)Cl)Cl)/N2
| 0
|
CO[C@H]1C[C@H]2[C@]3(C=C1)C4=CC5=C(C=C4C([N+]2=CC3=O)O)OCO5
| 0
|
CC1=NC=CN1CCCCOC2=CC=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC=C(C=C4)OCCCCN5C(=NC=C5)C)/CC3
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C
| 0
|
C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@H](N(C2=O)[C@@H](C)C3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC)C(C)C
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OCC#C
| 0
|
CN1C2=C(C=CC(=C2)Cl)C=C3C1=NC4=CC=CC=C43
| 0
|
COC1=CC=C(C=C1)C2=C3C=C4C(=CC3=CC(=O)N2N)OCO4
| 0
|
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC=CC3=CC=CC=C32
| 0
|
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C=C(C#N)C#N)C(=O)C4=CC=CC=C4
| 0
|
CN(C(=O)COC(C1=C(C=C(C=C1)F)F)P(=O)(O)O)O
| 0
|
CCCCOC1=CC2=C3C(=C1)C=C(N=C3C=C(O2)C)C
| 0
|
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=CC3=N2)N(C)C)NC4=CC=CC=C4
| 0
|
CC(=O)OC1=CC2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3
| 0
|
CC(CCNC(=O)C1=CC(=CC(=C1)Cl)Cl)NC2=NC3=CC=CC=C3N2
| 0
|
C1[C@H]2[C@H](O2)[C@H](OO1)C34CC5CC(C3)CC(C5)C4
| 0
|
C=CCN1C2=CC=CC=C2C3=C1[C@H]4CCCC(=O)N4[C@@H](C3)COCC=C
| 0
|
CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C
| 0
|
CN(C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)N(CCC3=CC=CC=C3)C#N
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-])Cl
| 0
|
COC1=C(C=CC(=C1)F)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
| 0
|
COC(=O)C1=C(N(C(CC1=O)C2=CC=CC=N2)CC3=CC=C(C=C3)Cl)C4=CC=CC=N4
| 0
|
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1=CC=C(C=C1)C(F)(F)F)O
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)NC2=[N+](C3=C(C=C(C=C3)F)[N+](=C2C#N)[O-])[O-]
| 0
|
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=CC=C6O)O
| 0
|
C[C@@H]1[C@@H]2[C@H](CC1=O)[C@@]3(C=C[C@](C2=O)(OO3)[C@@H](C)COC(=O)C)C
| 0
|
CN1C(=CC(=O)C(=C1CN2CCCCC2)O)CO
| 0
|
COC1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
CCCC(CCC)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
| 0
|
C1=CC=C(C=C1)C(=O)C2=NN(C3N2C4=CC=CC=C4N5C3N(N=C5C(=O)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8
| 0
|
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)N=[N+]=[N-]
| 0
|
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)C7=CN=CN=C7
| 0
|
COC1=C(C(=C(C=C1)[C@H]2CC3=C(C4=C(C=C3)OC=C4)OC2)OC)O
| 0
|
C1=CC=C2C(=C1)C=C(N2)C(=O)NC3=NC(=CS3)CN
| 0
|
CC1(OC(=O)C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)C
| 0
|
CSC[C@@H]1CO[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3.Cl
| 0
|
C1=CC=C2C(=C1)C=CC(=C2C3=CC4=NC5=C(C=CC=N5)N=C4C6=CC=CC=C63)O
| 0
|
C1CSC(=O)N1CC2=CN=CC=C2
| 0
|
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=NC(=CS2)CNS(=O)(=O)C)CC3=CC=CC=C3
| 0
|
CC(=O)O[C@@H]1CN2[C@@H]3[C@]1(C=C[C@H](C3)OC)C4=CC5=C(C=C4C2OC(=O)C)OCO5
| 0
|
CC[C@H](C)[C@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
| 0
|
COC1=CN=C(C2=C1C3=C(N2)C=CC(=C3)O)C=C
| 0
|
CN1CCN(CC1)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
| 0
|
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
| 0
|
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC(=O)CCCCCCCNC(=O)CNC(=O)C(CCCN=C(N)N)N.Cl.Cl
| 0
|
C[C@@]12CCC(=O)C3=COC(=C31)C(=O)C4=C2C=C5C(=O)C=CC(=O)C5=C4
| 0
|
C[C@H](CC(/C=C(/C)\C(=O)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C
| 0
|
CCN(CC)CCCC(C)NC1CC=NC2=C1C=CC(=C2)Cl
| 0
|
CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N
| 0
|
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N)F
| 0
|
C1C2C3C4C1C5C2C6C3C4C5(O6)NCC7=CC=C(C=C7)[N+](=O)[O-]
| 0
|
C1=CC(=CC=C1CNCCCNCCCCCCCNCCCNCC2=CC=C(C=C2)O)O.Cl.Cl.Cl.Cl
| 0
|
C1=CC=C(C=C1)CC/C=N/NC(=O)COCC(=O)N/N=C/CCC2=CC=CC=C2
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=CC=C3)Cl
| 0
|
COC1=C(C(=C2C(=C1)[C@@H](C(CO2)C3=CC(=C(C(=C3O)OC)OC)O)O)O)OC
| 0
|
COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
| 0
|
CC[C@@H]1CC[C@@H]2C(=C)C3=C(CCN2C1)C4=CC=CC=C4N3
| 0
|
C1C=C[C@H](OO1)C23CC4CC(C2)CC(C4)C3
| 0
|
COC1=C(C2=C3C(=C1)C(=O)C4=CC=CC=C4C3=NC=C2)[N+](=O)[O-]
| 0
|
CC(CCNCC1=CC=C(C=C1)Cl)COC2=CC=CC3=C2C=CC=N3
| 0
|
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)COC3=CC4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC)OC
| 0
|
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