formula stringlengths 2 21 | smiles stringlengths 4 474 | label int64 0 1 |
|---|---|---|
C15H8O4 | O=CC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O | 1 |
C27H33NO5 | CC(=O)O[C@@H](C[C@@H]1OC1(C)C)/C(C)=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1 | 1 |
C14H24N4O5 | C=CC1=NC2=CNOC2=N1 | 0 |
C48H92O6 | CC(=O)O/N=C1/C(C)=C(C#N)[C@@H]2[C@H]1C2(C)C | 0 |
C24H25N3O5 | COCC1=CC(=O)C(O)=C(C2=C(C3=CC=C(OC)C=C3)N=C(C3=CN(C(C)C)C=C3)N2)O1 | 1 |
C20H24O10 | CC[C@H](C)C[C@@H](C)C[C@H](C)/C=C(\C)C1=C(C)C(=O)[C@](C)(O)O1 | 0 |
C55H96O6 | COC1=CC=C(OC)C(CNC(=O)[C@@H]2CC(=O)N(CCC3=CC=CC=C3)C2)=C1 | 0 |
C24H35N2O4 | C[N@+]12CCCC[C@H]1[C@@H](COC(=O)[C@H]1CCCN1C(=O)OCC1=CC=CC=C1)CCC2 | 1 |
C48H92O6 | CC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C | 1 |
C11H14O4 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | 0 |
C50H96O6 | CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C | 1 |
C27H44O | CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 | 0 |
C53H102O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC | 1 |
C47H54O27 | COC1=CC(/C=C/C(=O)[C@@H]2[C@H]3C=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@@]3(CO)O[C@@H]23)=CC=C1O | 0 |
C10H18O2 | CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H]3CC(CC(C)=O)C(=O)O3)O2)O1 | 0 |
C21H29NO3 | CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12 | 0 |
C20H22O5 | C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H]2C=C(CCC1=O)C(=O)O2 | 1 |
C41H78O6 | O=C1C=C(C2=CC=CC=C2)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(O)=C12 | 0 |
C63H110O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | 1 |
C32H26O9 | COC1=CC=C(C2=C(C3=CC([C@H]4COC5=CC(O)=CC=C5C4)=C(O)C=C3OC)OC3=CC(O)=CC=C3C2=O)C(O)=C1 | 1 |
C51H98O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C | 1 |
C30H50O | C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | 1 |
C23H28N2OS | C=CCN1C(SCCC)=NC2=C(C1=O)C1(CCCCC1)CC1=CC=CC=C12 | 1 |
C19H31N5O2 | O=C(COC1=CC=C2C=CC(=O)OC2=C1)N1CCN2C1=NC1=CC=CC=C12 | 0 |
C42H62N10O9 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C | 0 |
C33H56Br2O2 | N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1 | 0 |
C46H77N11O19 | C/C=C(\NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CCCCCCCCCCC)[C@@H](O)C(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O | 1 |
C20H29N3O3 | CC(C)=C1C[C@H]2O[C@@]2(C)CC[C@@H]2O[C@@]2(C)CC1=O | 0 |
C33H39N7O5S2 | CC[C@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)C2=CSC1=N2 | 1 |
C67H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | 1 |
C29H42O4 | CCC[C@H](NC(=O)[C@@H](C)N1C(=O)C(Cl)=C(Cl)C1=O)C(=O)O | 0 |
C44H84O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC | 1 |
C57H106O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | 1 |
C17H26O2 | CC(C)C1=CC2=C(O)[C@H](O)C3C(C)(C)C[C@H](O)C[C@]3(C)C2=C(O)C1=O | 0 |
C30H32N2O7 | CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCC1=C(C)C2=CC3=C(C=C2OC1=O)OC(C)=C3C1=CC=CC=C1)C(=O)O | 1 |
C49H76O6 | CCCCC[C@@H]1CC[C@]23CC[C@@]45[C@H](CC6=CC=C(CCOC)C=C6)O[C@@](O)(C[C@H](O)[C@H]4[C@]2(C)CC[C@]12[C@@H]1C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@@]23C)[C@@H]5CCC | 1 |
C14H22 | CC(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@@H](C3=COC=C3)OC2=O)[C@H]2CCC=C(CO)[C@@]21CO | 0 |
C26H22N4O2 | O=C(C1=CN=CN=C1)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC=C4C=CC=CC4=C3)C(=O)N1C2 | 1 |
C29H46O4 | C[C@@H]1[C@@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@]12C[C@@]1(C)C[C@H](O)C(C)(C)[C@@H]31 | 0 |
C27H42O3 | C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C | 1 |
C27H42O8 | CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C | 1 |
C45H88NO7P | CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN | 1 |
C93H156O31 | CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H]2C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]3CC=C[C@@H](C[C@@H](O[C@H]4OC[C@H](OC)[C@@H](OC)[C@@H]4OC(=O)[C@H](O)CO)CC=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](OC)C[C@@H]4CC=C[C@@H](C[C@@H](O[C@H]5OC[C@H](OC)[C@@H](OC)[C@@H]5O)C/C=C(\C)C=CC(=O)O2)O4)O3)O[C@@H](C)C1 | 1 |
C19H18N2O | CC1=CC=CC=C1C(=O)N1CCC2=C(C1)NC1=CC=CC=C21 | 1 |
C24H24N6O4 | CCC1=CC=C2C=CC=C(CCO)C2=C1CC1=C(OC)C(O)=CC=C1C[C@H](CC1=CNC=C1)[C@H](O)CC(=O)[C@H](CC1=CC=C(O)C(OC)=C1)C1=CC=CC(O)=C1 | 0 |
C21H26O7 | C=CC(C)(C)C1=C(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C2=CC=CC=C2N1 | 0 |
C58H72O33 | 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 |
C20H28O3 | CC1=CCC[C@@H]2[C@](C)(CCC3=COC=C3)[C@H](C(=O)O)CC[C@@]12C | 1 |
C44H84O6 | ClC1=NC(Cl)=NC(OC2=CC=C(CC3=CC=C(OC4=NC(Cl)=NC(Cl)=N4)C=C3)C=C2)=N1 | 0 |
C48H91NO10 | COC1=C(Br)C=C(Br)C(Br)=C1OC1=CC=CC=C1Br | 0 |
C55H98O6 | CCOC1=CC=CC=C1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)NCC1=CC=CO1 | 0 |
C30H46O8 | CC1=C[C@@H](C)[C@H]2CO[C@H](C3=CC=CN=C3)[C@@H]1[C@@H]2C | 0 |
C17H31N2O14P | CO[C@H]1O[C@H](COP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O | 1 |
C15H20O4 | C[C@H]1CCC=C2CC[C@H]3[C@H](C[C@]3(C)O)[C@@]21C | 0 |
C18H23NO4 | CCOC(=O)[C@H]1[C@@H](OC(=O)C2=CC=CC=C2)C[C@@H]2CC[C@H]1N2C | 1 |
C22H32O4 | C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(C)=O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 | 1 |
C29H40O9 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C[C@H]([C@@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | 1 |
C37H48O20 | C=CCCCCCCCCCCCCCCCCCCCCC[C@@H]1CC[C@@]2(C[C@@H](O)[C@H](C[C@@H](O)C[C@@H](C)CCC[C@H]3CC[C@]4(C[C@@H](O)[C@H](C[C@@H](O)C[C@H]5O[C@@H](C[C@@H](O)CC(=O)C[C@@H](O)CC(=C)CCCCCCC)[C@H](O)[C@@H](OC)[C@@H]5O)O4)O3)O2)O1 | 0 |
C23H26ClNO5 | COC1=CC([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)=CC(Cl)=C1O | 1 |
C25H34N4O3 | O=C1C=C(C2=C(N3C=CC=C3)C3=CC=CC=C3O2)C2=CC3=C(C=C2O1)CCC3 | 0 |
C12H21O4P | COP(=O)(OC)[C@H](O)C1=CC[C@@H]2C[C@H]1C2(C)C | 1 |
C24H34O4 | C=CCN(C)C(=O)[C@H]1C[N@]2CC[C@H]1C[C@@H]2CN1C=C(C(C)(C)O)N=N1 | 0 |
C64H124O6 | COC(=O)[C@@H]1CC2=C(CN1C(=O)CN1CCN(C)CC1)NC1=CC=CC=C21 | 0 |
C32H42O9 | CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=COC=C5)C(=O)[C@H]5O[C@]543)[C@]21C | 1 |
C63H100O6 | CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)C5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 | 0 |
C47H82O10 | COC1=CC(C[C@@H]2CO[C@@H](C3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)C(OC)=C3)[C@@H]2CO)=CC=C1O | 0 |
C13H9NO3 | CC1=C(O)C=NC2=C1C(=O)C1=CC(O)=CC=C12 | 1 |
C15H18O4 | C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](O)[C@H]12 | 1 |
C18H26N2O4 | CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)[C@@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C | 0 |
C23H32O7 | CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@@](C)([C@@]2(CO)CC1)[C@@]31CO1 | 1 |
C18H16O4 | COC1=CC=C(C2=C(C)C3=CC=C(O)C(C)=C3OC2=O)C=C1 | 1 |
C27H30N2O6 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC=C2C(=O)N(C3=CC=CC(Cl)=C3Cl)C(=O)C2=C1 | 0 |
C10H18O | CC1=C(CO)CCC(C)(C)C1 | 1 |
C25H30O6 | C=C1C[C@H]2[C@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)C13C)[C@@H](O)C(=O)C1C(C)(C)C(=O)CC[C@@]12C | 0 |
C61H110O6 | COC1=CC=CC([C@H]2NC3=CC=CC=C3NC3=C2C(=O)C[C@H](C2=CC=C(Cl)C=C2)C3)=C1OC | 0 |
C27H41NO8 | CC1=NC2=CC=CC=C2C2=C1C[C@@H](C)O2 | 0 |
C33H52O8 | C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]1[C@@H]2C | 1 |
C19H20N2O5 | COC(=O)C1=C(N)OC2=C(C(=O)N(C)C(C)=C2)[C@H]1C1=CC=CC=C1OC | 1 |
C34H38N2O9 | CC(=O)O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@]2(C)[C@@H](OC(=O)C3=CC=CN=C3)C[C@@]3(COC(=O)C3)O[C@@]12C | 1 |
C16H24O7 | CC(=O)O[C@@H](C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1)C[C@@H](C)OC(C)=O | 1 |
C20H23NO4 | COC1=CC2=C(C=C1O)[C@@H]1CC3=CC(OC)=C(OC)C=C3[N@+]1(C)CC2 | 1 |
C57H90O26 | C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[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]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[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]2CC1(C)C | 1 |
C49H94O6 | COC1=CC=C(CNCC2=CC=C3OCOC3=C2)C=C1OC | 0 |
C29H52 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C | 1 |
C18H39N3 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12 | 0 |
C37H66O7 | CCCCCC[C@@H](O)CCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O2)O1 | 1 |
C23H36NO4 | COCC(=O)N1CCN(C(=O)C2=CC=CC=C2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1 | 0 |
C29H56O5 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC | 1 |
C21H32O6 | C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(OCC)CC[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)O3 | 1 |
C29H31NO9 | CC[C@@H]1/C=C\[C@H]([C@@H](C)O)OC(=O)C(=O)C(C)=C[C@H]2C(=O)NC3=CC(=O)C4=C(C=C(C)C(O)=C4C(=O)CC1)[C@@]32O | 1 |
C37H48O8 | C[C@H](CCC(=O)NC1=NC2=CC=CC=C2S1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | 0 |
C71H126O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC | 1 |
C15H20O3 | C=C[C@@]1(C)CCCC(C)(C)O1 | 0 |
C15H24O | C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]23CO3)C1(C)C | 1 |
C25H34O6 | C[C@]12CC[C@H](OC(=O)C3=CC=C([N+](=O)[O-])C=C3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1OC[C@@]2(C)OC(=O)C1=CC=C([N+](=O)[O-])C=C1 | 0 |
C63H72O33 | C[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@H](COC(=O)/C=C\C5=CC=C(O)C=C5)[C@@H](O[C@H]5O[C@H](COC(=O)/C=C\C6=CC=C(O)C=C6)[C@@H](O[C@H]6O[C@@H](C)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O | 1 |
C29H48O2 | CC[C@H]1O[C@@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)CC(=O)N(C)[C@@H](C)C(=O)NCC(=O)N(C)CC(=O)OC2C(C)C)CC[C@@H]1CC(C)C | 0 |
C17H15N3O5 | CC1=C2C[C@@H]3[C@@H](C)C(=O)C=C[C@@]3(C)C[C@@]2(O)OC1=O | 0 |
C26H39NO4S2 | O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCO | 0 |
C48H92O6 | OC1=CC=C([C@H]2SC3=CC(O)=CC=C3O[C@H]2C2=CC=C(OCCN3CCCCC3)C=C2)C=C1 | 0 |
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