formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C19H13NO6
|
NC1=C(N[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)NC(=O)NC1=O
| 0
|
C38H58O11
|
C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@@H]6[C@@H](C=C[C@H]5[C@@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@]6(C)[C@H](O)CO)C[C@]43C)[C@@H]2C1
| 1
|
C16H10O6
|
O=C1C(C2=CC=C3OCOC3=C2)=COC2=CC(O)=C(O)C=C12
| 1
|
C13H21N3O3
|
CC1=C(CC(=O)NCCC2=CC=C(O)C=C2)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3
| 0
|
C15H24O3
|
C/C=C(\C)C(=O)O[C@@H](/C=C/[C@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1
| 0
|
C20H21N3O5
|
COC1=CC=C(NC(=O)CC[C@@H]2NC(=O)C3=CC=CC=C3NC2=O)C=C1OC
| 1
|
C21H21N3O2
|
CC(C)C1=CC=C(NC(=O)C2=CC=C3C(=O)N4CCCC4=NC3=C2)C=C1
| 1
|
C27H30O15
|
N#C[C@@H]1C(=S)N[C@@]2(C(=O)NC3=CC=CC=C32)C2=C1CCCC2
| 0
|
C19H21N3O3S
|
CC1=CC=C2N=C3COC[C@H](CNS(=O)(=O)CC4=CC=CC=C4)N3C2=C1
| 1
|
C16H22O3
|
CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=C(Cl)C=C2)[C@@H]4C(=O)NC2CCCCC2)C=C1
| 0
|
C3H4ClNO
|
CCCCOC(=O)CCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1
| 0
|
C23H31N5O4S
|
COC1=CC(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C(C)(C)C)=N2)=CC(OC)=C1
| 1
|
C33H48O10
|
COC(=O)C[C@@H]1C[C@]2(O)C(=O)C3=C(O)C=CC=C3C(=O)[C@@]2(O)[C@@H](C)O1
| 0
|
C32H28N4O5
|
CC(=O)OC1=CC=C(N2C(=O)[C@H]3[C@H](CC(C)C)N[C@]4(C5=CC=CC=C5N5C4=NC4=CC=CC=C4C5=O)[C@H]3C2=O)C=C1
| 1
|
C24H24O9
|
COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)NC4=CC=C5NC=CC5=C4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
| 0
|
C15H26O2
|
COC1=CC2=CC3=C4C(=CC5=C(OCO5)C4=C2C=C1O)CCN3C
| 0
|
C44H87NO10
|
CC(C)(/C=C/C[C@@]1(C)[C@H](Br)CC[C@@]2(C)C[C@](O)([C@H]3CC4=CC(C(=O)O)=CC=C4O3)CC[C@@H]21)OO
| 0
|
C92H99NO5
|
CCOC1=CC2=C3C(=C1O)CCC1=CC[N@+]4(C)[C@H](C5=C(C=C(OC)C(OC[C@H]6[C@@H](CC7=CC=C([C@]89CC[C@@H](CC%10=CC=CC=C%10)[C@H]8CCC8=CC=CC=C89)C=C7)C[C@H]7CC8=CC(=CC=C8)C8(CCCCC8)C8=CC(=CC=C8)[C@@]89CCCC[C@@H]8CCC8=CC=C(C=C89)C[C@@H]76)=C25)C[C@@H]4O)[C@@H]13
| 1
|
C23H22N6O3
|
C[C@@]12CCC[C@]3(C)C4=CC5=C(C=C4C(=O)[C@](O)(OC1)[C@H]23)C(=O)C1=C(NCCS1(=O)=O)C5=O
| 0
|
C49H72O16
|
OC1=CC=NN2N=CC=C12
| 0
|
C44H84O6
|
CC(C)CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
| 1
|
C42H72O14
|
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CC4(C)C(CC(O)C5C(C6(C)CC[C@H](C(C)(C)O)O6)CCC54C)C4(C)CCC(O)C(C)(C)C34)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
| 1
|
C35H56O8
|
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1
| 1
|
C24H21NO2
|
CCN(CC)C(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC(=O)N1CCOCC1)=N2
| 0
|
C35H26O6
|
COCC1=CC(O)=C2C3=CC=C(O)C=C3C(C3=CC=C(O)C=C3)(C3=CC=C(O)C=C3)C2=C1C#CC1=CC=C(O)C=C1
| 1
|
C15H18O6
|
C=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC
| 0
|
C21H17NO5S
|
CCC1=CC2=C(C=C1OCC(=O)O)OC(C)=C(C1=NC3=CC=CC=C3S1)C2=O
| 1
|
C19H18O6
|
COC1=CC=CC=C1N1CCN(C(=O)[C@H]2C[N@]3CC[C@H]2C[C@@H]3CN2C=C(C(C)(C)O)N=N2)CC1
| 0
|
C25H34O9
|
C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(=O)[C@H](O)C(C)C)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
| 1
|
C20H32O3
|
CCC1=CC(=O)OC2=CC(OCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)=CC=C12
| 0
|
C25H36O9
|
COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O
| 1
|
C22H24N2
|
COC1=CC2=C(C(O)=C1O)[C@@]1(C)OC3=C(O)C(OC)=CC(C=O)=C3[C@](C)(O1)C2=O
| 0
|
C40H62O9
|
CC(C)C[C@@H](NC(=O)[C@@H](O)C[C@H](N)CN)C(N)=O
| 0
|
C28H48N2O3
|
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC([N+](=O)[O-])=C1
| 1
|
C20H31NO4S
|
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
| 0
|
C27H28N2O6
|
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\CC2=CC=CC=C2)[C@@H](CO)O[C@H](O)/C=N/CC2=CC=CC=C2)O[C@@H](CO)[C@H]1O
| 0
|
C21H35N3O2
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
| 0
|
C19H26O5
|
CC[C@@H](C)C(=O)OC1=CC(C)=CC=C1[C@]1(COC(=O)C(C)C)CO1
| 1
|
C20H28N6O3
|
CC1=C(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)C2(CCCCC2)OC1=O
| 0
|
C32H50O3
|
[C-]#[N+][C@H]1[C@@](C)(C=C)[C@H](Cl)C[C@@H]2C(C)(C)C3=CC=CC4=C3C(=CN4)[C@]21O
| 0
|
C20H32O3
|
C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@@H](O)[C@H]12)C3(C)C
| 1
|
C15H21ClN2O4
|
CCCCCOC(=O)NCCOC(=O)NC1=CC=C(Cl)C=C1
| 1
|
C15H24
|
C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@H]4[C@H]3[C@@H](O)C[C@H]3[C@@H](C5=CCOC5=O)CC[C@]43O)C2)[C@@H](O)[C@H](O)[C@@H]1O
| 0
|
C20H34O18
|
COC1=CC(C)=C2CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)CC2=C1C
| 0
|
C32H55NO26
|
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@@H]1O
| 1
|
C24H36O4
|
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
| 1
|
C48H87N3O15P2
|
COC1=CC=C(C2=C(CC(=O)O)C3=C(C=C(C)N(CC(=O)O)C3=O)O2)C=C1
| 0
|
C11H15NOS
|
C=C(C)[C@H]1CC[C@]2(C)C=CC(=O)C(C)=C2C1
| 0
|
C15H24O5
|
C[C@H]1[C@H](O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@H]1[C@]24OO3
| 1
|
C17H24N4O4
|
C=C1C(=O)O[C@H]2[C@@H]3[C@@](C)(CC[C@@H]12)C(=O)C=C[C@@]3(C)O
| 0
|
C38H48O19
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
| 0
|
C22H22O10
|
CCCCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O[C@@H]1C(O)C(C2=C(O)C=C(O)C=C2CO)O[C@H](CO)[C@H]1OC1O[C@H](CO)C(O)[C@H](O)C1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C30H40O13
|
OC[C@@H]1CCN2CC[C@H](O)[C@@H]12
| 0
|
C87H102O7
|
C[C@H](CCCC1=CC=CC=C1)C[C@@H]1C#C[C@H]2CC[C@@H](CC3=CC=CC=C3)C[C@H]2C(=O)O[C@@H]2C[C@]3(C)C=C[C@@]1(O)[C@@]1([C@H](O)CC[C@@](C)([C@@H]4CC[C@]56CC7(CCCC7)[C@H]7C[C@]8(C9=CC=CC=C9)CCCC[C@@H]8C8=CC=C9C=CC=C(C9=C8[C@H]75)[C@@H]6C4)[C@H]21)[C@@]3(O)CCC1=CC(=O)OC1
| 1
|
C10H13NO2
|
CO[C@H]1OCCC2=CC=NC(C)=C21
| 1
|
C48H55N3O7S2
|
CCC1(C2=C3OC(=O)C4=C3[C@@H](CC2)C[C@H]2C3CC[C@@]5(C6=C3[C@H](CN3C(=O)C=CC3=O)C3=CC=NC(=C3)NCSS[C@H](O)[C@H](C3CCCCC3)C/C=C/5OC6=O)[C@@H]42)CCCC1
| 1
|
C18H22N2O2
|
COC(=O)CCC(/C=C/[C@@H](O)CCCCCC=C(Br)Br)OC
| 0
|
C22H24Br2N4O7S2
|
CC(=O)OC[C@@]1(CO)CCC[C@]2(C)[C@H]3CC4=C(C=CO4)[C@H](C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]12
| 0
|
C21H39N7O12
|
O=C(/C=C\C1=CC=C(O)C=C1)O[C@H]1[C@H](O[C@H]2CCCC[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 0
|
C26H40N4O3
|
C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)[C@H]([C@@H]4C(=O)C5=C(OC4(C)C)C(C(C)(C)C=C)=C4OC(=O)C(C(C)(C)C=C)=CC4=C5O)C3=O)C(C(C)(C)C=C)=C2OC1=O
| 0
|
C60H68N8O14
|
NC1=NC=CC2=C1[C@@H](NC1CCCC1)C=C[C@@H]2CO[C@@H]1[C@H]2OC3=C(C=C4C(=O)C5=CC=C(CO)C=C5C(=O)C4=C3OC[C@H](O)CC=O)[C@H](C3=CC=CC=C3N3CN[C@@H]4C(=O)N[C@H](N)N[C@H]43)[C@H]3CC[C@@H](O)CC#C[C@](O)([C@H](COC3)O2)[C@H]1O
| 1
|
C61H118O6
|
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
| 1
|
C26H34ClNO3
|
COC1=CC=C(CNCC[C@]2(C3=CC=C(OC)C=C3)CCOC(C)(C)C2)C=C1
| 0
|
C30H30Cl3N3O4
|
C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)C(=O)CC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@H](O)C1)O2
| 0
|
C18H20N2S4
|
CSC(=NC1=CC=C(C2=CC=C(N=C(SC)SC)C=C2)C=C1)SC
| 1
|
C52H100O6
|
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
| 1
|
C26H28O14
|
O=C(O[C@@H](C(=O)O)[C@@H](O)[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=CC(O)=C(O)C(O)=C1
| 0
|
C22H34N6O2
|
COC(=O)[C@]12OC[C@]34[C@H](C[C@H]5C(C)=C(O)C(=O)C[C@@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@H]24
| 0
|
C16H22N2O2
|
COC1=C2OCOC2=CC2=C1[C@@H](C[C@@H](O)[C@H]1CCOC(C)(C)C1)N(C)CC2
| 0
|
C21H32O5
|
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C27H48O8S.Na
|
C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)[O-])C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+]
| 1
|
C67H112O6
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
| 1
|
C37H51N5O4
|
NC1=N[C@@H](/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)C2=CC=C3C=CC(CC=O)=CC3=C2)NC2=CC=CN2)CCN1
| 1
|
C48H73N5O5S2
|
CC1(C)O[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(C)[C@H](C6=C(C[C@@H]([C@@H]7CC[C@@H]8[C@H](C=CN9CNC[C@@H]89)C7)[C@H](O)CO)OC=C6)OC(=O)[C@H]6O[C@]65[C@]5(C6CCCCC6)[C@H](O)C(=O)[C@H]1[C@@]2(COC3=O)[C@@H]45
| 0
|
C22H16N2O6
|
C[C@@H]1CC[C@@]2(C)[C@H](CCC[C@H]2C(=O)O)[C@@]1(C)CCC1=COC=C1
| 0
|
C61H64O9
|
COC[C@@H](CCO)C1=CC2=CC=C3O[C@@](C)(CCCC4=CC=CC=C4)[C@H]4OC(=O)C(=C(C)C)CCC5=CC=C(C=C5)[C@@H]5C=C[C@@H](C6=CC=CC(CC7=CC=CC=C7)=C6)C[C@H]5CC(=O)O[C@@H]4C3=C2OC1=O
| 1
|
C22H30O4
|
C=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@H](OC(C)=O)/C2=C/[C@H](C)C(=O)C1
| 1
|
C10H13ClO4
|
C[C@H]1[C@H](C)[C@@]2(CCl)OC(=O)[C@]1(C)OC2=O
| 1
|
C30H48O3
|
C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13
| 1
|
C20H19ClO5
|
COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C1=C(C[C@H]3C)OC(C2=CC=CC=C2)=C1CC(=O)NCC1=CSC(C2=CC=CC=C2)=N1
| 0
|
C32H48O5
|
CCOC(=O)C1=C(C)NC(=O)N[C@H]1C1=CC=C2OCOC2=C1
| 0
|
C23H37NO3
|
C=C(/C=C/C=C(/COCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@](C)(CCOC)CC2=CC=CC(=C2)C1
| 0
|
C27H33N5O4S
|
COC1=CC=C(C2=NN(C)C([C@H]3C[N@]4CC[C@H]3C[C@@H]4CNS(=O)(=O)C3=CC=C(NC(C)=O)C=C3)=C2)C=C1
| 1
|
C22H36O3
|
COC(=O)C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
| 1
|
C20H17ClN4O2
|
C[C@@H]1CC2=C(C[C@@]1(C)[C@]1(C)NCCO1)C(C)(C)CCC2
| 0
|
C31H44O9
|
CCCCC[C@@H](O)[C@@H](O)CCCCCC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
| 0
|
C67H112O30
|
CC[C@H](C)[C@H](NC(=O)N1CCC2=CC(OC)=C(OC)C=C2C1)C(=O)OC
| 0
|
C12H13Cl3N2S2
|
COC1=C(C2=CC=C(O)C=C2)OC2=C(OC)C(O)=CC(O)=C2C1=O
| 0
|
C33H32N2O6
|
OC[C@@H]1O[C@H](OC2=CC3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C20H32O2
|
C=C[C@@]1(C)CCC2=C(C1)[C@H](O)CC1[C@](C)(CO)CCC[C@]21C
| 1
|
C30H48O3
|
COC1=CC=C([C@H]2CC[C@H](O)C2(C)C)C=C1
| 0
|
C29H39ClN4O4
|
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
| 0
|
C39H68N7O17P3S
|
CCCNCC1=CC2=CC(=C1)CCN[C@H]1C=C[C@]34CCC5=C(C(=O)OC5=CC[C@@]5([C@@H]6CCN[C@H](NC)C6)C[C@@H]6C[C@@H](C7(O)CCCCC7)C#CC[C@@](C)(O)CN[C@@H]2[C@@H]6C5)[C@@H]3[C@]23CC[C@H]4C(=C2C(=O)O/C3=C\[C@H](CCO)CC2=CC=CC=C2)C2=CC(O)=CC=C2C2=CC=CC1=C2
| 0
|
C22H16O8
|
CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O
| 1
|
C50H60N2O12
|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC)OC(=O)CCCCCCCCCCCCC
| 0
|
C30H51BrO8
|
CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
| 1
|
C22H34O5
|
OC1=CC2=CC=NC2=NN1
| 0
|
C14H30O
|
O=C(O)C[C@H](/C=C/CCCCCCCC[C@@H]1C=C(CO)CC1)CO
| 0
|
C18H25ClNO2.HI
|
CN(CCC1=CC=CC=C1)C[C@@H]1OC[C@H](NC(=O)NC2CCC2)[C@H]1O
| 0
|
C6H5N3O
|
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](C5=COC=C5)[C@@]4(C)CC[C@@H]23)C1(C)C
| 0
|
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