formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C11H8N6O2 | CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@H](C)O | 0 |
C21H24N2O4 | COC(=O)[C@]12CC3(C=CCN4CC[C@@]5(C6=CC=CC=C6N[C@@]15O)[C@@H]43)[C@H](C)O2 | 1 |
C15H16N2O | CCN(C(=O)NC1=CC=CC=C1)C1=CC=CC=C1 | 1 |
C37H45NO5 | CC[C@H](C)C[C@@H]1[C@@]2(OC(=O)C3=C(CCCN)C=CC=C32)[C@@]23CCC=C[C@@]12C(=O)O/C3=C(/O)CC[C@]12C=CC=C[C@H]1CCC2 | 1 |
C28H20N2O5 | CC[C@@]1(O)C(=O)OCC2=C1C=C1C3=C(CN1C2=O)C(CC[Si](C)(C)C)=C1C=CC=CC1=N3 | 0 |
C26H33ClO5 | CCCCC[C@]12C(=O)C3=C4[C@H](CC[C@]5(CCN=C(N)N)[C@@H]6[C@@H](CC#C[C@@H]([C@@H]7COC(=O)[C@@H]7C7=CNC=C7)C[C@H]7[C@@H](CC=C8CC[C@@H](C)C[C@H]87)[C@H](C(O)O)C[C@@H](O)[C@]6(C)O)C[C@@]45O)[C@@]1(C)C[C@H](O)[C@H](O)[C@H]2CSSC[C@@H](C1=CC=C(O)C=C1)CC(=O)CN3 | 0 |
C22H25N5O | CCCCC(=O)NC1=CC=C(NC2=NC(C)=CC(NC3=CC=CC=C3)=N2)C=C1 | 1 |
C39H56O15 | CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)C(C)C)[C@@]2(OC(C)=O)C[C@@]1(C)OC(=O)C(C)C)[C@@H]3[C@@H](C(C)(C)OC(C)=O)C=C[C@H]4OC(C)=O | 1 |
C14H22O4 | CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O | 1 |
C22H20N4O | C#CCN1C=C(C[C@@H]2NC(=O)[C@H](C[C@@H](C)CO)N(C)C2=O)C2=CC=CC=C21 | 0 |
C20H25NO4 | CC(=O)C1(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1 | 0 |
C52H95N9O11 | CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC | 0 |
C54H92O23 | CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C | 1 |
C25H41N3O5S | CCCCCC(=O)NC1=NC2=C(C[C@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC(=O)NCCOC)S1 | 1 |
C31H39NO5 | O=C(/C=C/C1=CC=C(O)C=C1)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC2=CC(O)=C3C(=O)C[C@@H](C4=CC=C(O)C=C4)OC3=C2)O[C@H]1CO | 0 |
C15H24O3 | CC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@H]12 | 1 |
C23H22N4O6 | CC1(C)C(=O)N2C3=CC=CC=C3[C@](O)(C[C@@H](C(=O)O)N3C=NC4=CC=CC=C4C3=O)[C@@H]2N1O | 1 |
C29H26O10 | COC1=C(C[C@H](C)O)C2=C3C(C[C@H](C)O)=C(OC)C(=O)C4=C(O)C=C5OCOC6=C(O)C=C(C1=O)C2=C6C5=C43 | 1 |
C29H44O10 | C[C@]12CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 1 |
C33H41N3O5 | C[C@]12C=CC(=NOCC(=O)NC(CC3=CNC4=CC=CC=C34)C(=O)O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O | 1 |
C30H25NO5 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC | 0 |
C27H34O9 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C(Br)=C/C5=CC=CC=C5)CC[C@]4(C)[C@@H]3CC[C@]12C | 0 |
C20H25N3O8 | CC(C)C1=CC=C(N2C(=O)NC(=O)/C(=C/N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)C2=O)C=C1 | 1 |
C50H96O6 | COC1=C(O)C=C2OC3=C(OCC4=CC=CC(O)=C43)C(=O)C2=C1OC | 0 |
C14H20N2O3 | COC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C4=CC=C(OC)C(OC)=C4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1OC | 0 |
C49H94O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C | 1 |
C18H24O12 | CC(=O)OCC1=C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 | 1 |
C19H21NO4 | C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@@H]1O[C@@]14C3=O | 0 |
C19H18N2O3 | COC1=CC(CCN(C)C)=C2C=CC3=C4C(=NC=C3)C(=O)OC1=C24 | 1 |
C41H56O13 | C=C1[C@H](O)[C@H]2[C@@H](OC(=O)[C@H](C)CC)[C@](C)(OC(=O)[C@@H](C)CC)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O | 1 |
C29H24Cl2N2O6 | CC(=O)C1=CC=C(O)C(CC2=CC(=O)C(=O)C(C)=C2O)=C1O | 0 |
C29H46N4O7S | CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3[C@@H](OC(C)=O)C[C@@]4(O)[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@@H]1O | 0 |
C55H88O24 | COC[C@@H]1C[C@H](N2C=C(NS(C)(=O)=O)C=N2)CN1CC1=CC=NC=C1 | 0 |
C28H36O6 | C[C@H]1C(=O)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | 0 |
C41H64O | C=CC1=CC=C(COC2=CC3=C(C=C2CC)C(=O)C(C2=CC=C4OCCCOC4=C2)=C(C)O3)C=C1 | 0 |
C22H32O4 | CC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@@H]1CC3 | 1 |
C25H23N3O4 | O=C1[C@@H]2C[C@@H](CN2CC2=CC=C3OCOC3=C2)OC2=CC=CC=C2N1CC1=CC=CC=N1 | 1 |
C27H30O17 | CC(C)CN1C(=O)N2CCC3=CC=CC=C3[C@]2(C2=CC=C(Cl)C=C2)C1=O | 0 |
C15H16O9 | C[C@@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]3CC[C@@]4(OCCS4)[C@]3(C)CC[C@@H]12 | 0 |
C42H48O14 | CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(=O)C4=CC=CC=C4)C(C)=C3[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@]12C | 1 |
C48H91NO9 | C/C(=C/C(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)NC(=O)[C@H](CO)NC1=O)CCO | 0 |
C17H18O6 | COC1=C2C=COC2=C(C(C)(C)[C@@H](O)CO)C2=C1C=CC(=O)O2 | 1 |
C36H42O19 | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)[C@@H]2O)=CC=C1O | 1 |
C27H25N3O5 | COC1=CC=CC=C1NC(=O)CCCNC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12 | 0 |
C22H22N4O4 | CCCC[C@@H](CC)COC1=CC=C(C(=O)NN)C=C1 | 0 |
C22H21N3O2S | CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1=CC=CO1 | 0 |
C25H35NO7 | C[C@H]1O[C@H](OC2=CC=C(/C=C\C(=O)OC[C@H]3CCCN4CCCC[C@H]34)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O | 1 |
C35H34N4O3 | C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)C=O | 0 |
C26H31NO | CC(C)OC1=CC=C([C@@H](CCN[C@@H](C)C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | 1 |
C8H6BrNO | O=C1CC2=CC=C(Br)C=C2N1 | 1 |
C23H30O8 | CC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1SC1=C(S[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)C2=CC=CC=C2C1=O | 0 |
C30H48O3 | CC1(C)C[C@@H](C(=O)O)[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | 1 |
C49H76O20 | CC(=O)O[C@@H]1C[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@H]3O)C[C@H]2O)OC(C)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O | 1 |
C22H21N3O6 | COC1=CC=C(C2=CC(C(=O)NCC(=O)NCC(=O)O)=C3C=CC=CC3=N2)C=C1OC | 1 |
C40H48O17 | COC(=O)C[C@H]1C23O[C@@]4(C)O[C@]56C[C@@](C)([C@H](OC(=O)[C@@]7(C)O[C@@H]7C)[C@]5(OC(C)=O)[C@H]2OC(C)=O)[C@@H]2CC(=O)OC[C@@]26[C@]3(CC[C@@]1(C)[C@@H](OC(C)=O)C1=COC=C1)O4 | 1 |
C27H28N2O6 | C=CC(C)(C)[C@]12NC3=C(O)C=CC=C3[C@@]1(OC(C)=O)C[C@H]1C(=O)O[C@@H](CC3=CC=CC=C3)C(=O)N12 | 1 |
C15H8O6 | O=C(O)C1=CC=CC2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O | 1 |
C32H38N2O9 | C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@H](O)CCC[C@H](O)[C@H](O)/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C | 0 |
C48H56O26 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C | 0 |
C21H23N3O6 | COC1=CC(NC(=O)CC[C@@H]2NC(=O)C3=CC=CC=C3NC2=O)=CC(OC)=C1OC | 1 |
C29H25NO5 | CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1=CC=CC=C1)[C@@H]1[C@](C)(COC(=O)C2=CC=CC=C2)[C@]1(OC(=O)[C@H](C)C(C)C)C[C@H]3C | 0 |
C27H42O4 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O | 0 |
C16H24O7 | C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@](C)(O)CCC=C(C)CCC[C@H]3C | 0 |
C24H33NO4 | CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC | 0 |
C23H26O5 | CC(C)=CCC1=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C=O)C5=O)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2 | 0 |
C26H40N4O6 | CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)O)[C@H](C)CC | 1 |
C67H118O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC | 1 |
C85H166O17P2 | OC[C@H]1N[C@H]([C@H](O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | 0 |
C27H31N3O2 | CCCCCN1CC(=O)N2C(CCC3=CC=CC=C3)C3=C(C[C@@H]2C1=O)C1=CC=CC=C1N3 | 1 |
C45H65NO11S2 | C/C(=C\CO)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)O | 0 |
C34H58O13S.Na | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)C2[C@]3(O)C[C@H](O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)CO[C@@H]1OC[C@@H](OS(=O)(=O)[O-])[C@H](OC)[C@H]1O.[Na+] | 1 |
C23H33N3O3 | CCCCCCC(Cl)CCCCCC1=C(O)C=C(CCCCCCC(Cl)CCCC)C=C1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O | 0 |
C25H28N2O5 | COC1=CC=C(C2=C(C)OC3=C4CN(CCN5CCOCC5)COC4=CC=C3C2=O)C=C1 | 1 |
C32H52O3 | C=C1[C@@H](OC(=O)/C=C/C2=CC=CC=C2)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O | 0 |
C19H24N6O2 | COC1=CC=CC(NC2=NC=NN3C=CC(CN4CC[C@@H](N)[C@H](O)C4)=C23)=C1 | 1 |
C25H29NO7 | CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=CC=C2C(=C1C)OC(=O)C1=CC(OC)=CC=C12 | 1 |
C36H60N6O7S | CCCCCCCCCC(=O)C1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)NC2CSC1CNC2=O | 1 |
C37H52O6 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)C6=CC=C(O)C=C6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | 1 |
C58H62O32 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C | 0 |
C22H25N3O2 | COC1=CC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)=CC=C1O | 0 |
C16H23NO3 | C[C@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)[C@@H]1O | 1 |
C31H40O15 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCC3=CC=CC(OC)=C3O)O[C@@H]2CO)=CC=C1O | 1 |
C18H18O8 | CC[C@H](C)N1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=C(OC4=CC=CC=C4)C=C3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 | 0 |
C30H33ClN4OS | C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1[C@H]1NC2=CC=CC=C2C2=NN=C(SCC3=CC=CC=C3Cl)N=C2O1 | 1 |
C20H28NO2 | C[N@+]12CCCC[C@@H]1[C@H](COC(=O)/C=C/C1=CC=CC=C1)CCC2 | 1 |
C16H24O4 | CC(=O)NC1=CC=C(CN2CCOC[C@H]2C2=NC(C3=CC=CC=C3)=CN2)C=C1 | 0 |
C14H19NO5 | CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCC[C@]2(O)CO | 0 |
C27H46N2O2 | CN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C | 1 |
C24H25NO7 | CCCC[C@@H](NC(=O)COC1=CC=C2C(C3=CC=C(OC)C=C3)=CC(=O)OC2=C1)C(=O)O | 1 |
C12H18O3 | CC(C)=CCC[C@](C)(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C[C@]12C | 0 |
C44H48N4O7 | C[C@@H]1C(=O)C2=C(OC(C3=CC=CC=C3SCC3=CC=CC=C3)=CC2)C2=C1OC=N2 | 0 |
C25H29NO5 | COC1=CC=C2C(=C1O)C1=CC(=CC=C1O)CCC(=O)O[C@H]1C[C@@H]3CCCN[C@H]3[C@H]2C1 | 1 |
C21H31BrNO3 | C[N@@+]1(CCCCBr)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)C1=CC=CC=C1)C2 | 1 |
C30H52O3 | C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO | 1 |
C20H23NO5 | COC1=CC2=C(C=C1O)C[C@H]1C3=C(C=C(OC)C(OC)=C23)CC[N+]1(C)[O-] | 1 |
C30H40O3 | COC1=C(O)C2=C3C(=C4C(OC)=CC(=O)C5=C4C4=C(C(OC)=C5O)[C@@H](C(C)=O)[C@H](C(C)=O)C1=C43)C(OC)=CC2=O | 0 |
C32H54O6 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)[C@@H](O)C[C@]23C)C1(C)C | 1 |
C19H19NO4 | COC1=CC2=C3C(=C1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C=O)CC2 | 1 |
C53H102O6 | CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C2=CC=CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
C20H36O2 | CCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)C1=C(C)OC(C2=CC(OC)=CC=C2O)=N1)C(C)(C)C(=O)N[C@H]1CCCCN(O)C1=O | 0 |