formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C22H32N6O3 | CCC(CC)NCC1=CC(OC)=C(O)C(OC)=C1 | 0 |
C36H30O16 | O=C(/C=C/C1=CC=C(O)C2=C1[C@H](C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O)[C@@H](C1=CC=C(O)C(O)=C1)O2)O[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)O | 1 |
C18H19NO5 | CCOC(=O)C1[C@H]2C(=O)N(C3=CC=CC=C3OC)C[C@]23C=C[C@H]1O3 | 1 |
C30H50O4 | C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 | 1 |
C42H32O9 | OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@@H]3C4=C(C=C(O)C5=C4[C@@H]2[C@@H](C2=CC(O)=CC(O)=C2)[C@H]5C2=CC=C(O)C=C2)O[C@H]3C2=CC=C(O)C=C2)C=C1 | 1 |
C28H32O14 | C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12 | 0 |
C22H28O14 | C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@@H]21 | 0 |
C20H18O4 | C[C@@]12CC[C@H]3[C@H]1C=C1C(=O)C4=CC=CC=C4C(=O)[C@]1(O2)[C@]3(C)C=O | 1 |
C20H26O6 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)[C@@H](O)C(C)=CCC[C@@]1(C)O[C@@H]21 | 1 |
C32H48O6 | CC(=O)OC[C@]1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(C)=O)C1 | 0 |
C19H23NO | CCCCCC[C@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@H]2C | 0 |
C62H59N3O23 | CC(=O)C1=CC=C(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C=C1 | 0 |
C19H32O8 | CC(=O)OCCCC[C@@H](C)[C@H](OC(=O)[C@H](C)OC(C)=O)[C@H](C)COC(C)=O | 1 |
C26H38O5 | C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2C[C@H](OC(=O)C/C=C(/C)O)[C@@H]1C3 | 1 |
C19H18O8 | COC1=CC=C(C2=C(O)C(=O)C3=C(OC)C(OC)=C(OC)C=C3O2)C=C1O | 1 |
C21H23NO6S | COC1=CC2=C(C=C1C)C(=O)C[C@@H]1C(=C2)[C@H](O)CCC1(C)C | 0 |
C30H46O6 | COC1=CC=CC(C(=O)N2CCC3(CC2)CC(=O)N(CC2CC2)C2=CC(C)=NN23)=C1 | 0 |
C16H11BrO5 | O=C(O)C1=CC2=C(OC1=O)C(Br)=CC1=C2C2=C(CCCC2)O1 | 1 |
C23H28N2O7 | CC1=C(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C=CC2=C1OC(=O)C1=C2CCCC1 | 1 |
C44H50O9 | COC[C@@H](CCO)C1=CC2=CC=C3OC(C)(C)[C@H]4OC(=O)C(=C(C)C)CCC5=CC=C(C=C5)C[C@H](CCC5=CC=CC=C5)CC(=O)O[C@@H]4C3=C2OC1=O | 1 |
C22H28O7 | CC1=C(C(=O)O[C@@]23OC[C@]4(C)[C@@]5(O)CC[C@@H](C)[C@@]5(CC(=O)[C@]24C)[C@H]3O)CCC1=O | 1 |
C23H30O7 | O=C1OC=CC2=C(CO)C=CC=C12 | 0 |
C23H24O11 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C(O)=C1OC | 1 |
C17H18O2S2 | CCC[C@H]1[C@@]23C(=O)O/C(=C\CCC4CCCCC4)[C@@]2(CCC2=C3C=C[C@@H]3[C@@H](C)CC=C[C@@H]23)[C@]12OC(=O)C1=C(CCCN)C=CC=C12 | 0 |
C24H18Cl2O5 | COC1=CC=CC=C1OC1=C(C)OC2=CC(OCC3=C(Cl)C=CC=C3Cl)=CC=C2C1=O | 1 |
C26H37NO6 | CCC(C)C(O)(CC1C(=O)/C(=C(O)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C=C[C@@H]2C)C(=O)N1C)C(=O)O | 1 |
C38H47N3O8S | NC(N)=N[C@@]1(CCCO)OC2=CC=C(C=C2)CC[C@@H](S(=O)(=O)O)C2C=C3C[C@@H](C[C@@H](CCCO)O[C@H]3C3=CC=C(O)C=C3)[C@H]2C2=CC=C1C=C2 | 1 |
C19H24N2O4 | CC[C@H]1N[C@@H]2C[C@@]3(C(=O)N(OC)C4=CC=CC=C43)[C@@H]3OC[C@@H]2[C@@H]1[C@H]3O | 1 |
C13H18N2O3 | CCCCC1=CC=C(C(=O)NCC(=O)OC)N=C1 | 1 |
C15H26 | NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@H]3N=C(NC4=CC=C(Cl)C=C4)S[C@@H]32)CC1 | 0 |
C31H52O3 | CC1=CC[C@@H](C)C(C)(C)[C@@H]1CC/C(C)=C/CC[C@]1(C)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O | 1 |
C65H126O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | 1 |
C30H37NO13 | CC(=O)OC[C@]12CC(=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@H](C)C(=O)O[C@@H]([C@H](O)[C@H]2O)[C@]4(C)O | 1 |
C82H56O53 | COC1=CC=C(CNC(=O)[C@@H]2CC3=C(CN2CC2=CC=C(OC)C4=CC=CC=C24)N=CN3)C=C1 | 0 |
C20H27N5O3 | CCCCC1=CC(=O)OC2=C(C)C(O[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C)=CC=C12 | 0 |
C19H24O6 | CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C1=CC=CC=C1 | 1 |
C25H38O7 | CO[C@H]1O[C@@H](COC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
C42H62N8O8 | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)O)NC1=O | 1 |
C26H36N2O4 | COC1=CC=CC(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)=C1 | 1 |
C18H32O16 | C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)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)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | 0 |
C21H22O4 | COC1=CC(=O)OC(C)=C1C(=O)C[C@@H](C)O | 0 |
C20H38N8O7 | C=C(C)[C@H]1[C@@H]2C[C@@]3(C)C4=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]13C(=O)O2.[Na+].[Na+] | 0 |
C22H30O5 | O=C1C=CC2=CC(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C(O)C=C2O1 | 0 |
C33H36O16 | C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(C)=C2C1 | 0 |
C20H32Br2O | CC1(C)C/C(=C/[C@@H]2CC[C@]3(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]23)CC[C@@H]1Br | 1 |
C48H92O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC | 1 |
C26H30O12 | N[C@H](CCCCCC[C@H](N)C(=O)O)C(=O)O | 0 |
C76H81NO4 | CCOC1=CC2=C(C=C1O)[C@H]1C=CC[N@@+]3(C)CCC4=C(C2=C(OC[C@@H]2[C@@H](CC5=CC=C([C@@]67CCC[C@@H]6CCC6=CC=CC=C67)C=C5)C[C@H]5CC6=CC(=CC=C6)CC6=CC(=CC=C6)C6(CCCCC6)C6=CC(=CC=C6)C[C@@H]52)C(OC)=C4)[C@H]13 | 1 |
C63H73N5O7 | CCNC[C@@H]1[C@@H]2C3=C4C(=CN3)CC[C@@H]3C(=O)C[C@@H]5NC[C@H]([C@H]6CC[C@H]7[C@@H](CC[C@@]8(C#C[C@@H](C[C@H](O)[C@H](O)C[C@H](C9=CC=NC(N)=C9)C9=CC=C%10C=CC=CC%10=C9)C9=CC(O)=C(OC)C=C9CCC8=O)[C@@H]7O)[C@H]61)[C@H]2[C@H]5[C@@H]43 | 1 |
C25H25NO5 | COC1=CC=C(C2=CC3=CC(OC)=C(OC)C=C3[C@H](OC)O2)C=C1OC | 0 |
C21H19N2O3 | CC1=CC=C(C(=O)C[N+]2=CC=C(CC3=CC=C([N+](=O)[O-])C=C3)C=C2)C=C1 | 1 |
C31H41N3O4 | C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 | 0 |
C27H32O14 | COC1=CC=C(CNC(=O)C[C@@H]2O[C@H](CNC(=O)C3=CC=C(C)C=C3)[C@@H](O)[C@H]2O)C=C1 | 0 |
C15H21NO9S2 | CC/C=C\C[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O | 0 |
C37H53N3O5S4 | C[C@]12CCSSC[C@]34C[C@H](CSS[C@@H](CO)C5=CC=C(CO)C(=C5)C[C@@H]3CNC(N)=N4)CC3=C4CC1C[C@H](CO)[C@@H](CCCO)[C@@]42CC3=O | 1 |
C35H42ClN3O4 | CC(C)C1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC2=CC=C(Cl)C=C2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)C=C1 | 1 |
C15H22O4 | CC1=CC(=O)[C@H]2C[C@@H]1[C@]2(C)C[C@@H](O)C(=O)C(C)(C)O | 1 |
C12H23O14P | COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(O)=C3O2)=CC=C1O | 0 |
C49H62N2O11 | CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@@]12[C@@H]3CC[C@@]3(C)C(C4=C(C[C@@H]([C@@H]5CC[C@H]6[C@H](C=CN7CNC[C@H]67)C5)[C@H](O)CO)OC=C4)(CC#C[C@@H]4CCCC[C@@H]41)OC(=O)[C@H]1O[C@@]123 | 1 |
C32H46O7 | C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO | 1 |
C31H33NO7 | C[C@@]1(O)CCC[C@@H]2C3=C(C=C4OC5=C(C(=O)C4=C3OC3CCCC3)[C@H](C3=CC=C(NO)C=C3)C=C[C@@H]5O)O[C@@H]21 | 1 |
C22H20BrClN4O3 | CC#CC#CC#C/C=C/[C@H]1O[C@@H]1CCCOC(C)=O | 0 |
C30H38O11 | CC(=O)OC[C@]12[C@H](OC(=O)C3=CC=CC=C3)C[C@@H]3[C@H](OC(C)=O)[C@]1(OC3(C)C)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O | 1 |
C48H74Cl2O16 | O=C1C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C(C2=CC=CC=C2)OC2=C(S(=O)(=O)O)C(O)=CC(O)=C12 | 0 |
C47H76O17 | C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C=C[C@@](C)(OO2)C3[C@H]2OC(=O)[C@@H](C)[C@H]12 | 0 |
C42H70N2O6 | CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1 | 0 |
C14H16O4 | CC(C)(C)C1=CSC(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)C3=CC=CC=C32)=N1 | 0 |
C15H20N4O3S | CC1=CCC[C@]2(C)CC[C@](O)(C(C)C)[C@H](O)[C@@H]12 | 0 |
C26H28N2O8 | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC | 0 |
C22H22O6 | C[C@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C30H41NO9S | CSCCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C)C(=O)O | 1 |
C27H42O4 | CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](C2=CC=CC(C)=C2)C2=C(CC(C)(C)CC2=O)N1 | 0 |
C44H84O13P2 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC | 1 |
C40H76O6 | CC(C)=CCC1=C(O)C=C(C)C=C1OC1=CC(C)=CC(O)=C1 | 0 |
C20H31NO4 | C=CCOCCCCCN(OCC1=CC=CC=C1)C(=O)OC(C)(C)C | 1 |
C22H24N2O2 | CC1(C)CCCC2(C)C1CCC13OC(=O)C(O)(C21)[C@H]1/C(=C/C=C2/C(=O)O[C@@H]4[C@H]2C2(O)C(=O)OC45CCC4C(C)(C)CCCC4(C)C52)C(=O)O[C@H]13 | 0 |
C31H36N2O2S | CC1(C)C[C@H](N2C(SCC3=CC=CC=C3)=NC3=C(C2=O)C2(CCCCC2)CC2=CC=CC=C23)CCO1 | 1 |
C21H20O5 | CC(C)=CCC1=C(O)C=CC2=C1OC[C@@H]1C3=CC4=C(C=C3O[C@@H]21)OCO4 | 1 |
C64H104O31 | C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8[C@@H](O)[C@H](O)O[C@H](C)[C@@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | 1 |
C19H27NO2 | COC1=CC=CC(CSCC(=O)NCCC2=CC=CC=C2)=C1OC | 0 |
C47H90O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C | 1 |
C19H30O6 | COC1=CC(CC[C@H](C[C@@H](O)CCC[C@H](C)O)OC(C)=O)=CC=C1O | 1 |
C16H16O8 | C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)C3=CC=CC(O)=C3C(=O)[C@@]12O | 1 |
C16H30O3 | COC1=CC(/C=C/C(=O)C(O)[C@H]2OC(OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@](O)(C(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)[C@@H]2O)=CC(OC)=C1O | 0 |
C25H40O6 | CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)[C@](C)(CO)[C@@H]2[C@H](O)C1 | 1 |
C46H60O6 | CC1=C(OC2=CC=CC=C2)C(=O)C2=CC=C(OCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)C[C@@]6(C)CC[C@H]54)C3)C=C2O1 | 1 |
C30H50O | CC(C)(O)[C@H](O)CC1=C(O)C=C2OC=C(C3=CC=C4O[C@H](C(C)(C)O)CC4=C3O)C(=O)C2=C1O | 0 |
C20H21N3O2 | CC1=CC=CC(C2=CC=C3NC(=O)[C@@H]4[C@@H](N)CCN4C(=O)C3=C2)=C1C | 1 |
C28H39NO5 | C[C@H]1C/C=C\[C@H]2[C@H](O)[C@@H](C)[C@](C)(O)[C@H]3[C@H](CC4=CC=CC=C4)NC(=O)[C@]32[C@H](O)/C=C\[C@](C)(O)C1 | 1 |
C19H28N2O4 | CC1=C[C@H]2[C@@H](CC1)[C@@](C)(N=S)CC[C@H]2C(C)C | 0 |
C9H8O4 | COC1=CC(C=O)=CC2=C1OCO2 | 1 |
C18H27NO4 | CCCOC1=CC=C(C(=O)CCN[C@@H](C(=O)O)C(C)CC)C=C1 | 1 |
C12H22O4 | CC(C)CCCC(O)[C@H]1C(=O)OC[C@H]1CO | 1 |
C17H26O6 | COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CC#N)C=C1C | 0 |
C17H32O10 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC | 0 |
C31H52O | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1(C)C | 1 |
C23H19N5O4 | C[C@@H]1C(=O)N2C3=CC=CC=C3[C@@]3(O)C[C@H]4C(=O)N[C@H](C5=NC6=CC=CC=C6C(=O)N54)N1[C@H]23 | 1 |
C24H27N3O3 | O=C(CC1=CC=CC=C1)N1CC2(C1)CN(C(=O)C1=CC=CC=C1)C[C@@H]1C[C@@H](O)CN12 | 1 |
C46H63N3O6 | CCCCC[C@H]1CC2=CC(O)=C(CC(C)C)C=C2C2=C(OC)C=C3O[C@@H](C4=CC=C(O)C(O[C@@H]5CCCC6(CCCC6)[C@@H]5CCN=C(N)N)=C4)[C@H](O)CC3=C21 | 1 |
C21H34O2 | COC(=O)/C=C(\C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12 | 1 |