formula stringlengths 2 21 | smiles stringlengths 4 474 | label int64 0 1 |
|---|---|---|
C22H22N4O3 | O=C(CC[C@@H]1NC(=O)N(C2=CC=CC=C2)C1=O)NCCC1=CNC2=CC=CC=C12 | 1 |
C17H26O4 | COC(=O)C1=CC=CC(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)=C1 | 0 |
C19H22O4 | CC(=O)[C@H]1[C@@H](C2=CC=C3OCOC3=C2)[C@H](O)C=C2CCCC[C@@H]21 | 1 |
C73H84N4O8 | CC[C@H](/C=C1\OC(=O)C2=C3C4=CC(O)=CC=C4C4=CC(=CC=C4)CNCCC4=CC(=CC=C4)[C@H]4NC[C@@](C)(O)[C@H](CC=O)C#C[C@H](CO)C[C@H]5C[C@]([C@H]6CCN[C@H](NC)C6)(C/C=C6\OC(=O)C7=C6CC[C@H]6[C@H]3CC[C@@]21[C@@H]76)C[C@H]54)CC1=CC=CC=C1 | 1 |
C15H24 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C29H37N3O6 | C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(=O)C3=CC=NC=C3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 | 1 |
C42H70O16 | CO[C@]1(CC[C@@H](C)COC(C)=O)O[C@H]2C[C@@]3(O)[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[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)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C | 1 |
C50H54N4O7 | CNC[C@@H]1OC2=C(O)C=C3CC#CC4=NC(N)=CC=C4C[C@@H]4CC[C@@]5(CC6=CC(O)=CC(OC)=C6C6=C5C5=C(C=C6)[C@H](COC(C)=O)[C@H](O5)C3=C2C=C[C@@H]1NC1CCCC1)C4 | 1 |
C12H22O2 | CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C | 1 |
C6H12O2 | CCCCCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@@]1(C)OC4=C(O)C=CC5=C4[C@@]12CCN(C)[C@@H]3C5 | 0 |
C32H45ClN4O4 | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O | 0 |
C57H106O6 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC | 1 |
C24H30N2O5 | C/C=C1\CN(C)CC[C@]23C(=O)C[C@@H]1[C@H]1CO[C@H](OC)C(=O)N(C4=CC=C(OC)C=C42)[C@@H]13 | 1 |
C29H46O | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC | 0 |
C22H38O8 | CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@@]2(C)[C@H](C)CC[C@@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]32CO2)[C@@H]1O | 1 |
C5H10O6 | COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=C(C)ON=C1C | 0 |
C20H17N3O4 | COC1=CC=C2C(=C1)C1=C(C(=O)N(CC3=CC=C4OCOC4=C3)C=N1)N2C | 1 |
C31H50O4 | COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | 1 |
C82H102N2O4 | C=C1CC[C@@H](C(=O)O)[C@H]2[C@H](O)C[C@@]3([C@@H]4CC[C@H]5[C@@H](CC6=CC=CC=C6)CCC[C@H]5C4)C4=C(CC[C@]23C)[C@]23CC[C@H](O)[C@@]5(C)CC=C(CC(C)C)[C@@](C=C6C(=C7C=CC=CC7=C[C@@H]62)CC2=CC(=CC=C2)C2=CC=C(N=C2)NCCC[C@H]1C1CCCCC1)(C4)[C@@H]53 | 1 |
C19H28O | O=C1NC(=O)C(C2=CC=C(O)C([N+](=O)[O-])=C2)=C1C1=CC=C(O)C=C1 | 0 |
C5H9N | CCCCC#N | 1 |
C28H34O15 | NCCC1=C[C@@H]([C@@H](C=O)CCCCC[C@H](C/C=C\CCC(=O)O)CC2=CC=C(O)C=C2)CC1 | 0 |
C63H122O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C | 1 |
C19H26O15 | CC(C)=C1CC[C@@H](C)C2=C(C1)[C@H](C)CC2 | 0 |
C20H28O4 | O=C1OC[C@H](CC2=CC=C3OCOC3=C2)[C@@H]1CC1=CC=C2OCOC2=C1 | 0 |
C29H35N3O6S | O=C1[C@@H]2[C@@H](C(=O)N1C1=CC=CC=C1[N+](=O)[O-])[C@]1(Br)C3=CC=CC=C3[C@@]2(Br)C2=CC=CC=C21 | 0 |
C24H20ClN3O3S | O=C(N[C@@H]1CCN2C(=O)C3=CC(C4=CC=C(Cl)C=C4)=CC=C3NC(=O)[C@@H]2C1)C1=CC=CS1 | 1 |
C8H16O2 | C[C@H]1COCC[C@H]1CCO | 1 |
C35H28O19 | CC1(C)C[C@@H](C2=CC=C(CO)C=C2)CC[C@@H]1Br | 0 |
C24H30O10 | C[C@]1(OC(=O)/C=C/C2=CC=CC=C2)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 | 1 |
C30H38N2O5 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 0 |
C15H22O | C=C(C)[C@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1 | 1 |
C43H80O5 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C | 0 |
C15H17N3O3 | CNC(=O)C1=NN(C)C2=C1CC1=CC(OC)=C(OC)C=C12 | 1 |
C22H23BrN2O2 | COC1=CC=C(Br)C=C1/C=C/[C@]12NC(=O)CCN1C1=CC=CC=C1C2(C)C | 1 |
C8H8O4 | CC1=CC(=O)CC(C)(C)[C@@]1(O)CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C | 0 |
C39H41ClN2O10S | 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 |
C15H14O4 | COC1=CC(=O)C[C@@]2(CCC3=CC=CC(O)=C32)C1=O | 1 |
C41H66O10 | CO[C@H](/C=C\C=C\C=C/C=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/CO)O2)[C@@H](O)C[C@@H]1C)CC(=O)O | 1 |
C18H20O8 | COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=CC=C3C3=C1C2=NC(C(=O)NC(C)C)=C3 | 0 |
C27H30O14 | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(CSC[C@H](N)C(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C | 0 |
C20H17NO9 | O=C[C@H](CCC(=O)O)NOC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O | 1 |
C20H20O7 | O=C(C1=CC=CC=C1)N1C[C@H]2C[C@H](C1)C1=CC=C(NCC3=CC=C(C4=CC=CC=N4)C=C3)C(=O)N1C2 | 0 |
C65H106O30 | COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3([O-])CC[C@@]4(C(=O)NC5=CC=CC=C54)[C@@H]3C[C@H]12 | 0 |
C42H68O14 | CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 | 1 |
C52H70O32 | C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(=O)OC)/C2=C\C)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C47H76O16 | CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O | 0 |
C20H24O9S | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C | 0 |
C15H18O4 | C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21 | 1 |
C20H9Br2O5.Hg.2Na.H2O | O=C(O[Na])C1=CC=CC=C1C1=C2C=C(Br)C(=O)C=C2OC2=C([Hg]O)C(O[Na])=C(Br)C=C12 | 1 |
C33H38BrN3O6 | CC[C@@H](C)[C@H](NC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12)C(=O)NC1=CC=CC(Br)=C1 | 1 |
C25H23N3O7 | COC1=CC(C2=C3OC4=C(O)C(O)=CC=C4C3=NC3=C2C(=O)NN3C2CCCC2)=CC(OC)=C1O | 1 |
C24H32N2O5 | C/C=C1\CN(C)CC[C@@]23C(=O)CC1[C@@H](CO)[C@@H]2N(C(C)=O)C1=CC(OC)=C(OC)C=C13 | 1 |
C23H32O6 | COC1=CC2=C(C=C1OC)[C@]13C[C@@H](OC)[C@@H](O)C=C1[C@H](O)CN3CCC2 | 0 |
C29H38N4O4 | COC1=CC=C([C@@H]2OC3=CC=C4C=C3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)C=C1 | 1 |
C24H32O5 | CC(C)=CCC1=C(OC/C=C(\C)CC[C@H](O)C(C)(C)O)C=CC2=C1OC(=O)C=C2 | 1 |
C25H33N2O3 | CC[N@+]12CCC[C@@]34CC[C@@]5([C@H](C(=O)OC)C3)N(C(C)=O)C3=CC=CC=C3[C@@]5(CC1)[C@H]42 | 1 |
C24H37ClN2O8 | C[C@@H]1O[C@H](O[C@H]2CC[C@H](O)O[C@@H]2C)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)C2=CC(Cl)=CN2)[C@@H](C)O1 | 1 |
C10H8O4 | CO[C@@H](/C=C/CCCCCC=C(Br)Br)[C@H]1CCC(=O)O1 | 0 |
C32H43NO4 | CCC(C)/C=C(\C)[C@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@H]1C(=O)[C@H]1C(=O)NC(=O)[C@H]1CC1=CC=C(O)C=C1 | 1 |
C30H48O5 | CCCCCOC1=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 | 0 |
C36H51Br4N3O6 | CCCCC1=CC(=O)OC2=C(C)C(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)=CC=C12 | 0 |
C23H24O5 | COC1=CC=C(/C=C2\C(=O)[C@@H](C(C)C)CC[C@@H]2C)C=C1 | 0 |
C56H108O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC | 1 |
C20H22O6 | COC1=CC=CC2=C1[C@H](O)[C@]1(O)C=CC3=C(C(=O)C[C@](C)(O)C3)[C@@H]1[C@@H]2O | 1 |
C19H28N4O2S2 | CCCS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2C1=CC(C2=CC=CS2)=NN1C | 1 |
C36H63NO13 | CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H]1C | 1 |
C45H68O3 | C#C/C=C\CCCCCCCCCCCCC/C=C\CCCC/C=C\CCCC(O)C#CC(O)C#CCCCCCC/C=C/[C@H](O)C#C | 1 |
C19H29NO3S | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCSCC4)[C@H]3[C@@H]3O[C@@]132 | 1 |
C22H20O4 | CC1=C(O[C@H]2CCCCC2=O)C=CC2=C1OC(=O)C=C2C1=CC=CC=C1 | 1 |
C61H110O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CNC(=O)CCC2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C(C)=C\C/C=C\CC | 0 |
C15H26O2 | CC1(C)CCC[C@@]2(C)CC[C@](C)(O)C[C@@H]3O[C@]312 | 1 |
C24H35N3O2S2 | CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | 0 |
C17H24N2O4 | CC(C)CC1=CC(CC2(NCC3=CC=C(CO)O3)COC2)=NO1 | 1 |
C55H78N2O11S2 | CNC[C@H]1CC[C@@]2(CN3C(=O)[C@@]24[C@H](CO)CCC[C@H]4CSS[C@@H](O)C24C[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]2C[C@@H]5C=CC[C@](O)([C@@H]6O[C@H]6[C@H](C)C(C)C)[C@H]6CC[C@@](O)(C2=CC4=O)[C@@]65CCC2=CC3=CC(O)=C2)[C@@H]1O | 1 |
C52H56N2O8 | CCC1=CC=C2C=CC=CC2=C1[C@@H]1C=C[C@@H]([C@H](CC2=CNC=C2)[C@H](O)[C@H]2CC[C@@H](O)[C@@](CC3=CC=C(O)C(OC)=C3)(C3=CC(O)=CC(CNC)=C3)C2=O)C2=CC=C(O)C(OC)=C21 | 1 |
C37H45NO13 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC | 0 |
C52H60N4O11 | CNCC1=CC=CC2=C1CN(CC(=O)C1=C(O)C3=C4O[C@H]5OC(CO[C@@H](C6=CNC7=CC=C(CNC8CCCC8)C=C67)/C=C/C4=C(OC)C=C3C=C1C1CCCC1)[C@@H](O)[C@H](O)[C@]5(O)CO)C2=O | 1 |
C54H102O6 | C=C1C(=O)O[C@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@H]12 | 0 |
C30H44O10 | CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O | 1 |
C25H23N3O5S | COC1=CC=C(C2=CC=C3NC(=O)[C@@H]4[C@@H](NC(=O)C5=CC=CS5)CCN4C(=O)C3=C2)C(OC)=C1 | 1 |
C32H48O7 | CCC1=C(C)C(=O)C(C)=C([C@H](C)[C@H](O)[C@@H](C)[C@@H](O)/C(C)=C/[C@H](C)C2=C(C)C(=O)C(C)=C([C@@H](C)[C@@H](O)CC)O2)O1 | 1 |
C31H42O8 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CC5=CC=C6OCOC6=C5)CC4)[C@H]3C[C@@H]12 | 0 |
C30H46O7 | C=C[C@@](C)(O)C/C=C1\[C@@](C)(OO)CC[C@H]2C(C)(C)CCC[C@]12C | 0 |
C16H20N2O3 | CC(C)C[C@H](NC(=O)CN1C=CC2=CC=CC=C21)C(=O)O | 1 |
C23H29N3O4 | C#CCCC/C(=C\Cl)CCC(C)/C=C/CCC(=O)NCC/C(=C\C(=O)N1C(=O)C=C[C@@H]1C)OC | 0 |
C12H15N3O5S2 | O[C@H]1C=C2CCN3CC4=CC5=C(C=C4[C@H]([C@@H]1OCC1=CC=CC=C1)[C@@H]23)OCO5 | 0 |
C20H19BrCl3N3O2 | O=C(NC(N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2)C(Cl)(Cl)Cl)C1=CC=CC=C1Br | 1 |
C19H39O7P | CCOC(=O)NC(=S)NC1=CC=CC(C)=N1 | 0 |
C30H48O5 | CC1(C)CN2C3=C(CCN=C31)C1=CC=C(O)C=C12 | 0 |
C17H26O12 | CC(=O)N[C@H](CSC[C@@H]1OC(=O)[C@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@H]3[C@H](O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O | 0 |
C14H8Cl2O5 | C=C1C(=O)O[C@H]2C[C@@H](COC(C)=O)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12 | 0 |
C32H38O13 | C/C=C1\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OCCC2=CC=C(O)C=C2)[C@@H]1CC(=O)OC1=CC=C(CCO)C=C1 | 1 |
C18H16O6 | CCOC(=O)C1=CC=C(C2=C(C)OC3=CC(OC)=CC=C3C2=O)O1 | 1 |
C22H30O7 | COCC1=CC(=O)C(O)=C(C2=C(C3=CC=CC=C3)N=C(C3=CN=C(N(C)C)N=C3)N2)O1 | 0 |
C31H48O2 | CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C | 0 |
C19H28O4 | COCC(=O)N[C@H]1[C@H](C2=CC=CS2)N(CC2=NC=CS2)CC[C@@]1(C)O | 0 |
C26H40O9 | C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C[C@@H](O)[C@H](O)[C@]3(C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2CC1 | 1 |
C32H39N3O7S | COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)NCCC4=CC=CO4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC | 1 |
C24H34O5 | COC1=CC=C(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)C=C1OC | 1 |
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