formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C30H42O7 | C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O | 1 |
C22H46O12 | N[C@@H](CCOC1=CC=C(C(=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)C3=CC=C(O)C=C3)C2=O)C=C1)C(=O)O | 0 |
C22H32O6 | C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2C[C@H](OC(C)=O)[C@H]1[C@@H]3O | 1 |
C21H32N6O2 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | 0 |
C20H30O6 | C/C(=C/CO[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O)C(=O)O | 1 |
C16H23N3O7 | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC[C@@H]12 | 0 |
C14H22N4O4 | COC1=C(O)C=C2O[C@H](C3=CC=C(O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C2=C1O | 0 |
C25H44N2 | COC1=CC(OC)=CC(C(=O)NC2=CC=C3OC(C4=CC=C(C)C=C4)=CC(=O)C3=C2)=C1 | 0 |
C17H14O4 | COC(=O)C1=CC2=C3C=CC=CC3=C2C=C1COC(C)=O | 1 |
C31H40O13 | C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]([C@@H](OC)C(C)C)[C@H]12 | 0 |
C33H56N4O4 | C[C@@H]1N[C@H](CC[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@H](CC4=CC=CC(=C4)C2)N[C@H](N)C3)CC[C@H]1O | 1 |
C45H48N2O19 | CC/C=C/C=C/[C@@]1(C)OC(C)=C(C(=O)O)C1=O | 0 |
C35H54O10 | 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@@H](C)O)NC1=O | 0 |
C26H39N5O2 | CN(CC1CCCCC1)[C@H]1C[C@H]2C(=O)NC3(CCN(CC4=CC=NC=C4)CC3)CC(=O)N2C1 | 1 |
C31H31N5O3 | CC1=COC2=C1C(C)=CC1=C2C(C)=C(CC(=O)N(C)CCC2=CC=CC=N2)C(=O)O1 | 0 |
C28H43NO8 | CC(=O)O[C@H]1[C@@H]2C(=O)C3=C(C)C=C(O)C4=C3[C@@]1(COC4=O)C1=C(O)C3=C4C(=C(O)C=C(C)C4=C12)C(=O)OC3O | 0 |
C31H41ClN4O4 | CC1=CC(OCC(=O)N2C[C@H]3C[C@@H](C2)C2CCCC(=O)N2C3)=C2C(C)=C(CC3=CC=CC=C3)C(=O)OC2=C1 | 0 |
C19H26O7 | COC(=O)CC(CC(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C19H30N4O4 | CC(=O)N1CCC(NC2(CC3=NOC(CN4CCOCC4)=C3)COC2)CC1 | 1 |
C26H46O8 | C=C1CC(O)C2C(C)(CO)CCCC2(C)C1CCC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C31H45ClO11 | CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 | 1 |
C41H79NO8 | CC(=O)O[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)C=C[C@H](O)[C@@]1(O)COC(=O)C1=CC=CC=C1 | 0 |
C11H12BrN3 | CN(C)C1=CC(N)=C2C=C(Br)C=CC2=[NH+]1 | 1 |
C5H8ClN5 | CCNC1=NC(N)=NC(Cl)=N1 | 1 |
C66H128O6 | COCCOC1=CC(C2=NOC([C@@H]3CCCN3CC3=CC=CC(OC)=C3)=N2)=CC=N1 | 0 |
C19H28O3 | C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O | 1 |
C36H34N2O6 | COC(=O)N1C2=C(OC)C=CC=C2[C@@]23[C@@H]4CN5CCC[C@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53 | 0 |
C24H28BrNO2 | CC(=O)OCC1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C=C23)C(O)[C@@H](O)[C@@H]1O | 0 |
C14H20O2 | CCN1C[C@]2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(=O)C7=CC=C(OC)C=C7)([C@H]5[C@H]6OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 | 0 |
C24H30O10 | COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@]3(C[C@H](C4=COC=C4)OC3=O)[C@@H](C)CC[C@@]21C(=O)OC | 1 |
C9H12N2O4 | CCCCOC(=O)C1=CC(O)=NC(O)=N1 | 1 |
C28H44O | O=C(O)C1=CC=C(C2CCNCC2)C=C1 | 0 |
C27H23NO2 | CC1=CC=C(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C2=CC=CC=C2)C=C[C@@H]3C2=CC=CC=C2)C=C1 | 1 |
C21H23N5O3 | COC1=C2OCOC2=CC2=C1[C@@H](C1=NN=NN1C1=C(C)C=CC=C1C)N(C)CC2 | 1 |
C20H30O4 | CCCCCCCC[C@H]1O[C@@H]1CCCCCCCCCCCCCCCCCCCCCCO[C@@H]1CC[C@@H]([C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H]([C@@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | 0 |
C25H24O14 | CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O | 1 |
C51H66N2O6 | C=C1C[C@]23CC[C@@H]4C5(C)C=[N+]([O-])[C@@H]6[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@H]3[C@]46CCC5 | 0 |
C45H80O5 | CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1/C(O)=N\[C@@H](CC2=CC=C(O)C=C2)/C(O)=N/[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)/C(O)=N/[C@@H](C(C)C)C(=O)O[C@@H]1C | 0 |
C24H24O11 | COC1=CC=C(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC5=CC=CC=C54)N3C2)C=C1 | 0 |
C39H50N4O14 | C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]12 | 0 |
C30H43NO4 | CC1=C(O[C@@H](C)C(=O)N[C@H](C(=O)O)C2=CC=CC=C2)C=CC2=C1OC(=O)C1=C2CCC1 | 0 |
C43H48O24 | C[C@@H](CO)C1=CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | 0 |
C15H10Cl2O5 | COC1=CC(C)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3OC2=C1Cl | 1 |
C25H32O7 | CC/C=C\C/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O | 1 |
C15H13BrN4O | CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](O)C1=CC=CC=C1)C2 | 0 |
C21H18O11 | C/C(=N/NC(N)=O)C1=C[C@]2(C)CC[C@H]1C2(C)C | 0 |
C14H18O5 | C[C@@H]1C=C[C@@H]([C@@H](O)CC(=O)CCC2=C3CSSC[C@@]45CC[C@H]6C7=C(C=CC(=C74)[C@H](N)NC5)[C@@H](O)C#C[C@H]4[C@H](OC3=C(C=C2O)OC#CC42CCCC2)N2C=C3NC=C6C3=C2)[C@H](O)C1 | 0 |
C50H96O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C | 1 |
C41H55NO13 | O=C1OC[C@H](CC2=CC=C3OCOC3=C2)[C@H]1[C@H](O)C1=CC=C2OCOC2=C1 | 0 |
C11H19NO6 | COC1=C(NC(CO)CO)C[C@](O)(CO)CC1=O | 1 |
C48H74O18 | COC1=C2CCOC2=C(OC)C2=C1C=CC(=O)O2 | 0 |
C30H36O10 | CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@H]4OC423)[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12 | 1 |
C29H43NO5 | CC[C@@H](C)/C=C(\C)C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21 | 1 |
C19H25NO14 | O=C(OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)C1=CC=C([N+](=O)[O-])C=C1 | 1 |
C11H11NO2 | COC1=CC=C2C(=C1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC[C@@H]1CCCO1 | 0 |
C14H24O3 | CC(C)[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O | 0 |
C52H88O21 | CC(=O)O[C@@H](C)[C@H](CC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O | 0 |
C21H20O10 | COC1=CC=C(COC2=CC=C3C=C(C4=CC=C(OC)C(OC)=C4)C(=O)OC3=C2)C=C1 | 0 |
C14H14O4 | CC(C)CC1=C(C2=CC=C(O)C=C2)C(=O)OC1=O | 1 |
C15H22O4 | CC1(C)CC[C@H](O)[C@]23[C@@H]4C(=CC[C@H]12)CO[C@@H]4O[C@@H]3O | 1 |
C40H49NO10 | C/C=C1/C[C@@H](C2=CC(CO)=CC(NC[C@](C)(O)CCOC)=C2)C#C[C@H]2CC(=O)OC3=CC(O)=C(C=C32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O | 1 |
C25H23NO3 | CC1=CC=CC(C(C)C)=C1N1COC2=CC=C3C(=C2C1)OC(=O)C1=CC=CC=C13 | 1 |
C59H100O5 | C=C[C@@]1(C)CC[C@@]2(C)[C@@H](C[C@@H](O)[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1 | 0 |
C15H20O2 | CC1=COC2=C1[C@H]1[C@H](CC[C@@]3(C)O[C@H]13)[C@@H](C)C2 | 1 |
C30H36O7 | CC(C)=CCC1=CC(O)=C(O)C(CC=C(C)C)=C1[C@@H]1OC2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)[C@@H]1O | 1 |
C26H31NO6 | CC1=NN(C2=CC=CC=C2)C(C)=C1[C@@H]1C=C[C@@H](NC(=O)CCCC(=O)O)C1 | 0 |
C18H16N2O3 | C=C1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]2[C@H](O)[C@@H]1O | 0 |
C48H50O22 | C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)C[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(=O)CCC | 0 |
C25H34O5 | C=C[C@H]1CCC2C3CCC4=CC(OC5OCC(O)C(O)C5O)=CC=C4C3CC[C@@]21C | 1 |
C4H12N2O | OC1=CC(O)=C2C(O)=CC(O)=CC2=C1 | 0 |
C10H14O4 | C[C@@H](C[N+]1(C)CCOCC1)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12 | 0 |
C19H21NO4 | COC1=CC2=C(C=C1O)[C@H]1CC3=CC(O)=C(OC)C=C3[N@@+]1(C)CC2 | 1 |
C26H26N2O2 | CN1C(=N)CC[C@H]1C(=O)O | 0 |
C19H28O7 | C=C1C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@@H]12)[C@]34C | 1 |
C35H40O11 | CC(=O)OC1[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]13OC2(C)C | 1 |
C13H16O4 | CCCC(=O)C1=C(C)C=C(C(=O)O)C=C1OC | 1 |
C10H19NO2S2 | O=C(CCCC[C@@H]1CCSS1)NCCO | 1 |
C16H23NO4 | CCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC(C)C)[C@H]3C1=O | 1 |
C61H118O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | 1 |
C15H14O4 | C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(C(=O)C5=CC=CO5)CC4)[C@H]3[C@H](O)[C@@]21C | 0 |
C62H61N5O10 | CC1=CC(O)=C2C(=O)C3=C4C=C5C(=NC=CC5=C3C(=O)C2=C1)NC[C@H](O)[C@@]12C3=C5C6=C[C@@]7(O4)O[C@@]5([C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@]4(CCC5(CCCC5)C4)[C@H]3CC[C@H]1CC[C@@H]2C1=C6NC(CC2=C(CC3=CC=CC=C3)NC=N2)=C1 | 1 |
C16H25N | [C-]#[N+][C@@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@@H](C)CC[C@@H]31)C2(C)C | 1 |
C24H31N5O2.2ClH | C=C1[C@H](O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C/C(C)(C)[C@H](OC(=O)C2=CC=CN=C2)[C@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C | 0 |
C34H40N2O9 | NC1=CC(CC[C@]2(O)[C@H](O)[C@@H](CO)O[C@@H](OC3=CC=CC4=C3C(=O)[C@@H]3C(O)=CC(CC5CCCCC5)=C[C@@H]3C4=O)[C@@H]2O)=CC=N1 | 1 |
C23H41NO3 | CCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)[C@H](CO)NC)O1 | 1 |
C57H94O6 | CC(=O)[C@@]1(O)CCC2C3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C | 0 |
C21H29N3O3S | CC(C)S(=O)(=O)NCCCN1C2=C(C(=O)CN3CCCC[C@@H]23)C2=CC=CC=C21 | 1 |
C62H91N14O15P.CN.Co | CO[C@H]1C2=CC=CC(N)=C2N=CN1[C@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]2(C)/C3=C(\C)C4=NC(=CC5=N/C(=C(/C)C6=N[C@@](C)([C@@H]([C@@H]2CC(N)=O)N3[Co]C#N)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)[C@H]1O | 1 |
C29H29NO10 | CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C\C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](COS(=O)(=O)O)NC=O)[C@@H](C)/C=C/C=C/[C@H](OC)CC/C=C(C)/C=C/C1 | 0 |
C23H25BrN2O3 | CC1(C)[C@H](NC(=O)C(=NOCC(=O)O)C2=CSC(=N)N2)C(=O)N1OS(=O)(=O)O | 0 |
C20H20O10 | COC1=CC(C2=C(O)C(=O)C3=C(O)C(OC)=C(OC)C(OC)=C3O2)=CC(O)=C1OC | 1 |
C23H26N4O2 | CCOC1=CC=C(/C=N/N2CC(=O)N3C(C4=CC=CC=C4)C4=C(C[C@H]3C2=O)C2=CC=CC=C2N4)C=C1 | 0 |
C22H30O4 | C[C@@H]1C[C@]2(C)C[C@H](C)[C@@]1(COC(=O)NC1CCCCC1)CO2 | 0 |
C27H33N5O3 | CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C4=CC(O)=CC(O)=C4C4=CC3=CC=C4O)[C@H](O)C3=CC=C(OC4=CC2=CC(=C4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)OC2=CC=C(C=C2Cl)[C@H]1O)C(Cl)=C3)[N+](C)(C)C | 0 |
C15H17ClO5 | CC1=CC(O)=C2C(=O)C3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C=C3C(=O)C2=C1 | 0 |
C31H24O11 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC | 0 |
C22H28O7 | CC(=O)O[C@H]1C/C=C(/C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 | 0 |
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