smiles
string | label
int64 |
|---|---|
CN1C2C(N=C1/C=C/C3=CC(=CC=C3)Cl)N(C(=O)N(C2=O)C)C
| 1
|
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(OC)cc(OC)c3
| 1
|
O=C(N[C@H]2c1ccccc1C[C@H]2O)C(Cc3ccccc3)C[C@H](O)CC(Cc4ccccc4)C(=O)N[C@@H]6c5ccccc5C[C@@H]6O
| 1
|
O=C(Cc1cncc(Br)c1)c3ccc(c2ccc(Cl)cc2)o3
| 1
|
CC1=CC(=CC=C1)NC(=S)NNC(=O)COC2=C(C=C(C=C2)Cl)Cl
| 1
|
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
| 1
|
CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
| 0
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
| 0
|
CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC
| 0
|
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cccc([N+](=O)O)c3
| 1
|
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)Cl)C(=O)N/N=C/C3=CC=NC=C3
| 1
|
CC(=O)C1=C(NC(=C1)C2=CC=CC=C2)N3CCCC3
| 1
|
COC(=O)C1=C(C=CC(=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])Cl
| 1
|
CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N
| 0
|
C1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NCCN35
| 1
|
C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3
| 0
|
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
| 0
|
CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O
| 0
|
O=C([C@H](O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)N
| 1
|
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
| 1
|
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3
| 0
|
CCOC(=O)C1=C(C2=C(O1)N=C(C3=C2CCCC3)CC(C)C)N
| 1
|
C1=CC=C(C=C1)C2=CC=C(C=C2)/C(=C/C3=CC=C(C=C3)F)/C(=O)O
| 1
|
C1=CSC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)Cl
| 1
|
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
| 1
|
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
| 0
|
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
| 0
|
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2
| 0
|
o1nc(cc1C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C[C@@H]1CCN[C@@H]1O)CC(C)C)C(C)C)C
| 1
|
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C
| 0
|
CC1=CC(=C(C=C1Br)Br)OCC(=O)N/N=C(\C)/CC(=O)NC2=CC=C(C=C2)NC(=O)C
| 1
|
CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
| 0
|
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
| 0
|
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)CC(C)C
| 1
|
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
| 1
|
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
| 0
|
O=C(Oc1cncc(Cl)c1)c3ccc2[nH]ccc2c3
| 1
|
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
| 0
|
C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
| 1
|
N1(CCN(C(=O)c2ccc(C)cc2)CC1)C(=O)C
| 1
|
C1=CC(=CC=C1NS(=O)(=O)C2=CC=C(C=C2)Br)S(=O)(=O)NC3=NC=CS3
| 1
|
CCC(C)c4ccc(N(C(=O)c1ccco1)C(C(=O)NC2CCCC2)c3cccnc3)cc4
| 1
|
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
| 0
|
C1=CC=C(C=C1)COC2=CC=CC=C2/C=N\NC(=S)N
| 1
|
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
| 0
|
CC1=CC(=NC2=C1C(=NN2C)NC(=O)CCl)C
| 1
|
[C@H]1(CCS(=O)(=O)C1)N(C(=O)C)c1ccc(cc1)F
| 1
|
C1C2C=CC1C3C2C(=O)N(C3=O)/N=C/C4=CC=C(O4)C5=CC=CC=C5[N+](=O)[O-]
| 1
|
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC(=O)NC4=CC=CC=C43
| 1
|
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1
| 0
|
C(CO)CSC[C@@H](C(=O)O)N
| 0
|
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
| 1
|
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
| 0
|
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(O3)C=CC(=C4)Cl)C
| 1
|
C1CSS[C@@H]1CCCCC(=O)O
| 0
|
C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)C(=O)CCl
| 1
|
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
| 0
|
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
| 1
|
CC1=C(C(=NS1)S(=O)(=O)/C(=N/NC2=CC=CC(=C2)C(F)(F)F)/C#N)C#N
| 1
|
CSc2sc(c1nc(C)cs1)c(C)c2c4ccnc(SCC(=O)Nc3ccc(Cl)cc3)n4
| 1
|
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
| 0
|
CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C
| 0
|
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
| 0
|
Cc1cc(C(=O)CCl)c(C)n1-c1cccc([N+](=O)[O-])c1
| 1
|
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
| 1
|
C1=CC=C(C(=C1)NC2=NC(=CS2)C3=CN=CC=C3)Cl
| 1
|
CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
| 0
|
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C
| 0
|
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N
| 0
|
c1cc2c(cc1CNC(=O)C)OCO2
| 1
|
CC(=O)NC1=CC=C(C=C1)O
| 0
|
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NNC(=O)C3=CC=CC=C3O)C4=CC=CC=C4O
| 1
|
n1cc(N)cnc1
| 1
|
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N
| 0
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
| 0
|
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC(=C3)C(F)(F)F
| 1
|
Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C
| 1
|
CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3
| 1
|
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
| 0
|
Nc1nc2nc3nc(N)sc3cc2s1
| 1
|
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl
| 1
|
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
| 1
|
O=C(Cc1cncc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1
| 1
|
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N
| 0
|
CNC(=O)OC1=CN2C=C(N=C2C=C1)C3=CC(=CC=C3)OC(=O)NC
| 1
|
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
| 0
|
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NNC(=O)C3=C(C=C(C=C3)O)O
| 1
|
CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
| 0
|
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C
| 1
|
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O
| 0
|
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
| 0
|
C1=CC(=C(C=C1Br)/C=N/NC(=O)C2=NON=C2N)O.Cl
| 1
|
C1CN(CCC1C2=NC3=C(C(=O)N2)N=NN3CC4=CC=C(C=C4)OC(F)(F)F)S(=O)(=O)C5=CC=CC=C5F
| 1
|
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
| 1
|
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
| 1
|
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5
| 0
|
C1CNP(=O)(OC1)N(CCCl)CCCl
| 0
|
CC1=CC(=NC(=N1)N/N=C/C(=C/C2=CC=C(C=C2)C(C)C)/C)C
| 0
|
C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
| 1
|
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.