formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C21H24O5 | C[C@@H]1CO[C@@H]2C3=C(CC4[C@H](C(=O)O)CCC5[C@@H]1CC[C@]452)C(=O)C=CC3=O | 1 |
C70H114O37 | CC1=C(O)C2=C(O)C(C)=C(O)C(O)=C2C(=O)C1=O | 0 |
C68H76O11 | CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)/C=C\NC1=O | 0 |
C26H42O11 | C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@@H]21)[C@](O)(CO)[C@H]3O | 1 |
C26H42O9 | CC1=C[C@@H]2C(=O)C3=CC=CC4=C3C(=O)[C@]2(CSSCNC2=CC(=CC=N2)C[C@H]2C=C[C@]3(CO)O[C@@H](O4)[C@H](O)[C@@]2(O)[C@@H]3O)C(O)=C1 | 0 |
C24H26O5 | CC1=CC=CC=C1C1=CC(=O)C2=CC(NC(=O)C3=CC=CS3)=CC=C2O1 | 0 |
C20H26N2O3 | C=CCN1C(=O)C(C(=O)NC(C)(C)C)[C@H]2C[C@@]1(C)OC1=CC=CC=C12 | 1 |
C27H30O16 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C23H34O8 | C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)CCC[C@](C)(O)[C@H]2OC(=O)C(C)C | 1 |
C32H45N3O8 | CC(=O)O/N=C(/C)[C@@]12O[C@@H]1C[C@H]1[C@H]3CC=C4C[C@@H](OC(=O)C5=CC=CC=C5)CC[C@]4(C)[C@@H]3CC[C@@]12C | 0 |
C50H96O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC | 1 |
C66H104O32 | C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4C(CCC5C(C)(C)C(O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31 | 1 |
C26H29N3O4 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CC(C3=CC=C4C(=O)C5=C(O)C(C[C@@](C)(O)CC(=O)O)=CC=C5C(=O)C4=C3O)O[C@@H]2C)CCC1=O | 0 |
C18H32 | CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)CCCC[C@@H]12 | 1 |
C19H19NO4 | C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)C(C=O)[C@](C)(COC(C)=O)CC[C@@H]1OC(C)=O | 0 |
C55H61NO10 | CCOC1=CC(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2C2=CC(OC)=CC=C2OC)=CC(OCC)=C1OCC | 0 |
C30H48O5 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 | 1 |
C17H23NO2 | CC(=O)OC1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@H]3O[C@]321 | 0 |
C45H65NO3 | NC1=NC2=C(NC(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 | 0 |
C17H27NO6 | C=C1[C@@H]2CC[C@@]3(O)[C@]4(C)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)CC[C@@](C)(C(=O)OC)[C@H]4C[C@H](OC(=O)CC(C)C)[C@]3(C2)[C@@H]1OC(C)=O | 0 |
C19H26N6O | C[C@H](C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)[C@](C)(O)CO | 0 |
C30H50O3 | C=C(CC(O)C=C(C)C)[C@@H]1CC[C@@](C)(O)[C@H]1C | 0 |
C45H65N3O6 | O=[N+]([O-])C1=CC([N+](=O)[O-])=C([C@@H](Cl)[C@H](Cl)C2=CC=CC=C2)C=C1/C=C\C1=CC=CC=C1 | 0 |
C18H16ClNO3 | COC1=CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@]5(C)OC1=C2[C@@]45CCN3C | 0 |
C19H25N3O4 | CC1(C)C[C@@H](NC(=O)CC[C@H]2NC(=O)C3=CC=CC=C3NC2=O)CCO1 | 1 |
C31H44O11 | CCC(C)C(=O)O[C@@H](C[C@]1(C)[C@H]2C(OC(C)=O)CC[C@@]3(CO3)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@@H]1C)C1=CC(=O)OC1 | 1 |
C23H42O9 | C=CCN(C)C(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC(=O)C1=CC=C(OC)C=C1)=N2 | 0 |
C20H25NO | CC(=O)OCC1=CC(=O)C[C@@H]2[C@](C)(CC[C@@H](C)CC(=O)O)[C@@H](C)CC[C@]12C | 0 |
C21H31N3O5 | COC1=CC(CN2CCN3C(=O)N(C4CCOCC4)C[C@H]3C2)=CC(OC)=C1OC | 1 |
C36H40N2O14 | C[C@@]12CCC[C@@H]1C=C[C@H](CC1=CC([C@]34CC/C(=C\[C@@H](C(O)(O)CC=O)[C@H](C(=O)O)[C@]5(CC[C@@H]6C=C7C=CC=CC7=C(O)[C@@H]6C5)C5=CC=CC(=C5)C3)C[C@H]4CCCCC[C@H](C=O)[C@@H]3C=C(CCN)CC3)=CC=C1O)C2 | 0 |
C42H55NO15 | CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC | 1 |
C30H48O8 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
C11H15N3O2 | COC1=CC2=[NH+]C3=C(C=CO3)C(OC)=C2C=C1OC | 0 |
C33H44O14 | CO[C@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)O[C@H]2C)O[C@@H](CO)[C@H]1O | 0 |
C20H30O8S | COC1=C(O)C=C2OC(C3=CC=CC=C3)=CC(=O)C2=C1O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O | 0 |
C15H24O5 | CCC/C=C/C=C/[C@H](CCC(=O)OC)[C@H](CO)C(=O)O | 1 |
C22H36O5 | C=C1CC[C@H](C(C)C)[C@H]2C3OC(C[C@](C)(O)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@@H]12 | 1 |
C15H14Cl2NO | CC1=CC=[N+](CC(=O)C2=CC=C(Cl)C(Cl)=C2)C(C)=C1 | 1 |
C61H118O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | 1 |
C29H36O16 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@H](OCCC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O | 1 |
C30H42N2O9 | CO[C@@H]1[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@@H](OC)[C@@H](C)C[C@H]1OC | 1 |
C48H76O17 | CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O | 1 |
C20H30O4 | C[C@]12CCC[C@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@H](C(=O)O)C3 | 1 |
C21H28N4O3 | CC(C)(C)CC(=O)N1C[C@@H](C2=NC(C3=CC=CN=C3)=NO2)C2(CCOCC2)C1 | 1 |
C19H16O7 | COC1=CC2=C(C=C1OC)[C@H](C)N(CCC#N)CC2 | 0 |
C23H21NO4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(CO)=C3C2=O)C=C1 | 0 |
C39H44N2O7 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC | 0 |
C21H25NO4 | CC(C)=CCOC1=CC=C2C(C)=C(CC(=O)NC3CC3)C(=O)OC2=C1C | 1 |
C23H31NO6 | COCCCCC12C3CC4C5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)C1CCN42 | 1 |
C35H44N2O11 | CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@]2(C3=CC=C(OC)C(O)=C3)OC3=CC(OC)=CC(OC)=C3[C@@]1(O)[C@@H]2O | 0 |
C20H22O7 | CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C=CC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)[C@@H]1C(=O)OC | 0 |
C34H32N4O6 | CCC[C@]1([C@H](C)O)C[C@@H](C)[C@](O)([C@@]2(C)C[C@@H](C)[C@H]([C@H](CC)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H]3O[C@@](O)([C@@H](C)C(=O)O)[C@H](C)C[C@@H]3C)O2)O1 | 0 |
C12H14N2O6 | CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C | 0 |
C14H25N3O6 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)O | 1 |
C6H5N3O | NC1=CC2=C(C=N1)OC=N2 | 1 |
C37H46O10 | C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)/C=C\C4=CC=CC=C4)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C | 1 |
C16H15N3O6 | CC(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C | 0 |
C28H48O2 | CC(=O)O[C@@]1(C)CC(=O)C2=C(C=C3C=C(OC/C=C(\C)CCC=C(C)C)C=C(O)C3=C2O)C1 | 0 |
C24H24N2O5 | COC1=CC2=C(C=C1OC)CN(C(=O)C1=CC(O)=C(OCC3=CC=CC=C3)C=N1)CC2 | 1 |
C14H12O4 | CC(C)(O)C1=CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 1 |
C14H16O3 | CC/C=C/C(=O)O[C@H]1C2=C(C=CC3=C2OC(=O)C=C3)OC(C)(C)[C@H]1OC(=O)C=C(C)C | 0 |
C19H12N4O3 | O=C1CN2C(=C1C1=NC(O)=C3C=CC=CC3=N1)NC(=O)C1=CC=CC=C12 | 1 |
C9H12N5O6P | NC1=NC=NC2=C1N=CN2[C@@H]1OC[C@H](OP(=O)(O)O)[C@H]1O | 1 |
C10H14N4O2 | COC1=CC=CC(C2=CC(C(=O)NCCC3=CC=CC=C3)=NO2)=C1 | 0 |
C23H23NO6 | CC[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1C | 1 |
C20H21N3O6S | CC1(C)CCC[C@]2(C)O[C@H]3CC[C@]4(C)C5CC[C@]6(C)C7=C(OS(=O)(=O)[O-])C=CC(OS(=O)(=O)[O-])=C7CC6[C@]5(C)CCC4[C@]3(C)CC[C@@H]12.[Na+].[Na+] | 0 |
C26H34O6 | COC1=CC(CCC(=O)C[C@H](O)CCC2=CC=C(O)C(OC3CCCCC3)=C2)=CC=C1O | 1 |
C24H29N3O3 | C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | 0 |
C22H21NO5 | O=C(O)[C@@H](CC1=CC=CC=C1)NCC1=C(O)C=CC2=C1OC(=O)C1=C2CCC1 | 1 |
C21H30O6 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(CO)[C@H]1CC[C@@]2(O)C(=O)CO | 1 |
C41H46O21 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](CC(=O)C3=CC=CC(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)[C@H](OC(C)=O)[C@H]2OC(=O)C2=CC=CC(O)=C2O)OC=C2C(=O)OCC[C@H]21 | 1 |
C7H8O4 | O=C(NC1=CC=C(Br)C=C1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(C[C@H]1COC2=CC=CC=C2O1)[C@@H]3C(=O)NC1CCCCC1 | 0 |
C38H54O8 | CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O | 0 |
C39H47NO18 | CCCCCCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](C)C[C@]3(C(C)C)O2 | 0 |
C6H5N3O | OC1=NN=C2C=CC=C2N1 | 1 |
C20H32N2O10 | CC1=CC(NC2O[C@@H](C(O)CO)[C@@H](O)[C@@H]2O)=C(NC2O[C@H](C(O)CO)[C@H](O)[C@H]2O)C=C1C | 1 |
C63H112O6 | CO[C@H]1CCC(=O)C2=C(O)C=CC(O)=C21 | 0 |
C63H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC | 1 |
C45H62O7 | C=C(COC(C)=O)[C@H]1CC[C@@H](C)[C@H]2CC(=O)C(CC(C)=O)=C2[C@@H]1OC(C)=O | 0 |
C20H28O4 | C[C@@H]1CC[C@@]2(C)[C@H](C=O)[C@@H](O)C[C@H]3O[C@]32[C@@]1(C)CCC1=COC=C1 | 1 |
C16H28O2 | COC[C@@]1(O)C2(CCCC2)[C@@H]2CC[C@@]1(C)C2(C)C | 1 |
C22H18N2O6 | C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)C[C@H]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O | 0 |
C22H22O14 | C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C | 0 |
C16H15NO3 | CC1=CC=C2C(CNCC3=CC=CO3)=CC(=O)OC2=C1 | 1 |
C18H14N4O | CC1=CC2=C(C(C)=N1)C(=O)N1C3=CC=CC=C3N(C)C1=C2C#N | 1 |
C23H28N2O5 | CC1=COC2=CC3=C(C=C12)C(C)=C(CCC(=O)N(C(=O)NC(C)C)C(C)C)C(=O)O3 | 1 |
C26H28O5 | CC(C)=CCC[C@]1(C)C=CC2=C(C=CC3=C2OC[C@@H](C2=CC4=C(C=C2O)OCO4)C3)O1 | 1 |
C17H19Cl4NO | CC(=O)NC(CCCC#CC=C(Cl)Cl)CCCC#CC=C(Cl)Cl | 1 |
C14H26O | CC1=C(CCC(=O)NCC(=O)O)C(=O)OC2=C(C)C3=C(C=C12)C(C(C)(C)C)=CO3 | 0 |
C17H26O2 | CC(=O)O[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@H]2C=C1C | 1 |
C20H18O8 | COC1=CC=CC(NC(=O)[C@@]23CCC(=O)N2C2=CC=CC=C2C(=O)N3CC(C)C)=C1 | 0 |
C58H86O19 | CC(=O)O[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@H](OC(C)=O)[C@]3(C)[C@H]21 | 0 |
C31H32O8 | C[C@]12C(=O)C[C@H](O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4 | 0 |
C23H25N3O3 | C=CC(C)(C)NC1=CC=CC=C1C(=O)N[C@H]1CC(=O)C2=CC=CC=C2N(C)C1=O | 1 |
C23H33ClO6 | CCC1=CC=C2C(=C1)[C@@H]1C3=CC=CC=C3[C@H]2[C@H]2C(=O)N(C3=CC=C(C)C=C3C)C(=O)[C@H]12 | 0 |
C26H22O7 | COC1=CC=C(CN2C[C@H]3CN(CC4=CC=CN=C4)CCN3C2=O)C=C1 | 0 |
C20H21NO3 | COC1=CC2=C(C=C1OC)C1=CC(C)=C3OC(C)(C)C=CC3=C1N2 | 1 |
C38H52ClNO4 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)NC5=CC=CC=C5Cl)CC[C@]4(C)CC[C@@]23C)C1(C)C | 1 |
C13H10O4 | CC#CC#C/C=C1\O[C@@]2(OC=C[C@@H]2O)[C@@H]2O[C@H]12 | 1 |
C20H19N5O4S2 | C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=[NH+]/C3CCCCC3)CC[C@@H]12 | 0 |