smiles
string | label
int64 |
|---|---|
CC1=CN=C(C=[N+]1[O-])C(=O)O
| 0
|
CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
| 0
|
CC1=CC=C(O1)C(C(=O)NCCOC)N(C2=CC=CC=C2)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CC(C)OP(=O)(C1(C=C(C(=O)C(=C1)Cl)Cl)NS(=O)(=O)C2=CC=C(C=C2)Cl)OC(C)C
| 1
|
CC1CC2=CC=CC=C2N1C(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC5=NSN=C54
| 1
|
CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)CCl
| 1
|
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
| 0
|
C(=O)(N)NO
| 0
|
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C
| 0
|
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
| 0
|
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc2ccc(N(=O)=O)cc2)c3ccccc3
| 0
|
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O
| 0
|
CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4
| 1
|
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6
| 0
|
CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC(=C4)N)CCCCC3
| 1
|
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC=N3
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
| 0
|
CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl
| 0
|
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
| 0
|
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C
| 0
|
C1=CC2=C(C=C1C(=O)NCCO)NC(=C(C2=O)O)C3=CC(=C(C(=C3)Cl)N)Cl
| 1
|
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)O
| 0
|
C1CC(OC1)N2C=C(C(=O)NC2=O)F
| 0
|
CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
| 0
|
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
| 0
|
C(C[C@@H](C(=O)O)N)CN=C(N)N
| 0
|
CCNC(=S)N/N=C(\C)/C1=CC=C(S1)Cl
| 1
|
C1=CC(=CN=C1)NC(=O)CC2=CC(=C(C=C2)Cl)Cl
| 1
|
C1=CC=C2C(=C1)N=NN2CC(=O)C3=CC=C(C=C3)Br
| 1
|
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
| 0
|
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
| 0
|
C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4
| 0
|
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
| 0
|
CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C
| 0
|
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO
| 0
|
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
| 0
|
c1ccc2CN(C[C@H](c2c1)c1ccccc1)C(=O)C
| 1
|
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
| 0
|
CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F
| 1
|
C1=CC=C(C(=C1)C(=O)NC2=CC(=C(C=C2)OCC(C(F)F)(F)F)C(F)(F)F)O
| 1
|
CC1=CC(=CC=C1)N2C(C(C(=C2N)C#N)(C#N)C#N)C3=CC=CC=C3
| 1
|
Cn2sc(=O)n(Cc1ccccc1)c2=O
| 1
|
CC1=C(C(=NO1)C)S(=O)(=O)N(CC(=O)NCC2=CC(=CC=C2)OC)C3=CC=C(C=C3)C(C)C
| 1
|
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
| 0
|
O=C(O)c4ccc(/C=C/2C(=O)N(c1ccc(F)cc1)NC2c3ccccc3)cc4
| 1
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
| 0
|
B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O
| 0
|
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCC(C)C)cc1
| 1
|
C1COCCN1CCCNC(=O)C2=CC=C(C=C2)Cl
| 0
|
c1c(ccc2CCCN(C)c12)S(=O)(=O)N
| 1
|
CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F
| 0
|
C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
| 0
|
C([C@@H](C(=O)O)N)C(=O)O
| 0
|
C1CN(CCO1)Cc1cccc(c1)Cl
| 1
|
N(NC(=O)C)C(=O)c1cc2CCCCc2s1
| 1
|
C/C(N)=N\c2nc1nc(N)sc1cc2S
| 1
|
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
| 0
|
C(=N)(N)N
| 0
|
CC1=C(C=C(C=C1)NC(=O)NC2=CN=CC=C2)Cl
| 1
|
CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O
| 1
|
CC1=C(N=C(C(=N1)C)C)C.Cl
| 0
|
C1=CN=C(C=N1)C(=O)N
| 0
|
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3
| 1
|
CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CC=CC=C2Cl
| 1
|
O=Nc3cc(B(O)O)cc(C(=O)Nc2ccc(NC(=O)c1cccc(N(=O)=O)c1)cc2)c3
| 1
|
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
| 0
|
CCCC[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3
| 1
|
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
| 1
|
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 0
|
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC
| 0
|
C1=CC=C(C(=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3)F
| 1
|
CSCC1CN(C(=O)O1)/N=C/C2=CC=C(O2)[N+](=O)[O-]
| 0
|
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
| 1
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
| 0
|
N1(CCN(C(=O)C)CC1)S(=O)(=O)c1cccs1
| 1
|
COC1=CC(=C(C=C1)C2=NNC(=C2C3=CC4=CC=CC=C4O3)C(F)(F)F)O
| 1
|
C1CC1NC2=NC(=NC(=N2)N)N
| 0
|
CCC(=O)O[C@H](C(C)C)O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3
| 0
|
CCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)CC(C)CC3
| 1
|
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
| 1
|
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
| 0
|
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
| 0
|
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
| 0
|
CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4
| 0
|
CC1=C(C2=C(N1C3=CC=CC=C3OC)C4=CC=CC=C4C(=C2)OC)C(=O)O
| 1
|
CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
| 0
|
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O
| 0
|
c1c(C(=O)OC)ccc(c1)S(=O)(=O)N
| 1
|
CCCCCCCCCCCCCCCC[N+](C)(C)C
| 0
|
CC1=CC=C(C=C1)OCC2=NC(=C(O2)NC3=CC=C(C=C3)OC)C#N
| 1
|
CC(C)(C)OC(=O)NCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
| 1
|
CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O
| 0
|
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
| 1
|
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
| 0
|
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
| 0
|
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
| 0
|
CC(C)C(=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
|
C1C(S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=CC=CC=C3Cl
| 0
|
C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O
| 0
|
C=C(CC)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)CC(N)=O)c(Cl)c1Cl
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.