formula stringlengths 2 21 | smiles stringlengths 4 474 | label int64 0 1 |
|---|---|---|
C34H58O5 | CO[C@@H](/C=C/[C@](C)(OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C)C(C)(C)O | 1 |
C23H23NO6S | CC1=CC(=O)OC2=C(C)C(OCC(=O)N[C@@H](CSCC3=CC=CC=C3)C(=O)O)=CC=C12 | 1 |
C20H23NO9 | CCOC(=O)C[C@H](C1=CC=C(OC)C(OCC(N)=O)=C1)C1=C(O)C(=O)C=C(CO)O1 | 1 |
C39H41NO11 | C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H]3[C@@]4([C@H]([C@H]2OC(=O)C2=CC=CC=C2)[C@H]2N(C)[C@@H]([C@@H]4O)[C@H]4[C@]32[C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)C[C@@]4(C)C=O)[C@H]1O | 1 |
C28H33N3O4 | C=C1CCN2C[C@]34C[C@@]5(C(O)=NC6=C5C=CC5=C6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C | 1 |
C21H24N2O2 | O=C(CCC1=CC=C2OCCC2=C1)N1CCCC[C@H]1C1=CC=CN=C1 | 1 |
C20H16BrN3O2 | C[C@]12C(=O)N(C3=CC=C(Br)C=C3)C(=O)N1CCC1=C2NC2=CC=CC=C12 | 1 |
C25H32O5 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@@H]1O | 0 |
C24H24ClN3O4 | CC1=CC(Cl)=CC2=C1N=C(O)C21NC(C(C)O)[C@H]2C(=O)N(CCC3=CC=CC=C3)C(=O)[C@H]21 | 1 |
C24H46N6O3 | CCCCCCCC[C@@H]1N=C(N)N[C@]2(CCCO2)[C@@H]1C(=O)OCCCCCCCNC(=N)N | 1 |
C20H30O3 | O=C1C(C2=CC(Br)=C(O)C(Br)=C2)=COC2=C(Br)C(O)=CC=C12 | 0 |
C29H48O7 | CC(C)[C@H]1CC(O)O[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3C4C(CC[C@@]32C)[C@@]2(C)CC[C@@H](O)[C@H](O)C2[C@@H](O)[C@@H]4O)C1 | 1 |
C45H85NO13S | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](C(=O)NCCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C25H41NO2 | CC(C)CC[C@@]1(CC/N=C/C2=CC=C(OC(C)C)C=C2)CCO[C@@H](C(C)C)C1 | 1 |
C19H16N2 | C/C=C1/CN2C3CC1[C@@]1(C(=O)OC)C(O)[C@@]4(C[C@@H]21)C1=CC=CC=C1NC34 | 0 |
C24H41NO3 | CCCCCC1OC[C@@]2(COC(=O)NC3CCCCC3)C(C)C=C(C)C1[C@H]2C | 1 |
C51H71N9O15 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]([C@@H](C)O)N2C(=O)[C@H](CC[C@@H]2O)NC(=O)[C@@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC1=O | 1 |
C20H32O2 | CCCCN(CCCC)C1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12 | 0 |
C18H31N3O4 | CC(=O)OC1=C2O[C@H](C(C)(C)O)CC2=CC2=C1OC(=O)C=C2 | 0 |
C38H32O15 | CC1=CC(=O)C2=C(CC3=CC4=C(C(=O)O3)[C@@]35C(=O)C6=C(O)C7=C(C(O)=C6C(=O)[C@H]3[C@H](O4)[C@H](CC(=O)O)O[C@H]5C)[C@H]3C[C@@H](O)C7(O)[C@@H](C)O3)C=CC=C2O1 | 1 |
C29H36O7 | CC[C@H](C)[C@](CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | 0 |
C23H34O4 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 0 |
C38H57NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)[C@]6(CC[C@H](CC7=CC=CC=C7)C6)C[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O | 1 |
C27H34O11 | CC(=O)NC1=CC=CC(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]4C[C@H](O)[C@]23C)=C1 | 0 |
C63H118O6 | 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)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC | 0 |
C69H116O6 | CC(C)[C@H](O)CC[C@H](C)[C@H]1CC=C2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 0 |
C21H32O4 | C[C@@H](O)[C@@]1(O)C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
C67H96N2O24 | COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-] | 1 |
C28H27NO6S | CCCC1=CC(=O)OC2=C(C)C(OC(=O)[C@@H](NS(=O)(=O)C3=CC=C(C)C=C3)C3=CC=CC=C3)=CC=C12 | 1 |
C45H60N3O5 | CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C | 0 |
C37H66O5 | CCCCCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC | 1 |
C27H26O14 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)C=C3O2)C=C1 | 1 |
C27H48O7 | C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[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 | 1 |
C45H56N6O8 | C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)C1 | 0 |
C34H42N4O5 | CCN(CC)CCN1C(=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 | 1 |
C11H15NO2S4 | COC1=C(OC)C2=C(SSS2)C(CCN)=C1SC | 1 |
C27H40O9 | CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@@H]4C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O | 0 |
C15H24O2 | C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)C/C=C/[C@@](C)(O)CO | 1 |
C29H26ClN3O | O=C(N[C@H](CC1=CC=CC([N+](=O)[O-])=C1)C(=O)O)OCC1C2=CC=CC=C2C2=CC=CC=C21 | 0 |
C54H90O10 | CCC[C@H](O)C[C@@H](O)CC(=O)CCC1=CC=C2OC#CC[C@H]3C#C[C@H](O)C4=CC=C5C(=C4CC4=CNC6=CN(C=C46)C3OC2=C1)CCN[C@H]5N | 0 |
C19H12O3 | O=C1C=C(C2=CC=CC=C2)C2=CC=C3C(O)=CC=CC3=C2O1 | 1 |
C40H68N2O8 | C/C=C\[C@H](O)C/C=C/C[C@H](C)[C@@H](O)CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)/C=C(\C)C(C)=O)O2)CC[C@@H]1C | 1 |
C32H50O6 | CC(=O)O[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C | 1 |
C10H9O3S | C[S@H+]([O-])C1=CC=CC2=C1OC(=O)C=C2 | 1 |
C59H78N2O10 | CC(C)=CC(=O)C[C@H](C)C1=C[C@@H]2O[C@]3(C)C[C@@]4(O)[C@@H]5C(CO)=CC[C@]14[C@@]2(C)C[C@@H]53 | 0 |
C17H18O4 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC | 0 |
C30H40N2O6 | CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1OC4=C(OC)C=CC5=C4[C@@]12CCN(C)[C@H]3C5 | 1 |
C61H118O6 | CC(C)(O)[C@@H]1CC[C@](C)([C@H]2C(=O)C[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)O1 | 0 |
C24H33NO6 | CC1=C(C)C2=CC3=C(C=C2O1)OC(=O)C(CCC(=O)N1CCCC[C@@H]1C(=O)O)=C3C | 0 |
C22H25Cl5N4O2S | CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](NC(=S)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)C(Cl)(Cl)Cl | 1 |
C25H24O5 | 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(C1=CC=C(O)C(O)=C1)O2)O[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)O | 0 |
C60H74O34 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@@H]2COC(C)=O)=CC=C1O | 1 |
C29H46O | C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | 1 |
C26H36O6 | CC(=O)OC1=C(C(C)C)C=C2CC[C@@H]3[C@@H](CC2=C1OC(C)=O)[C@H](OC(C)=O)CCC3(C)C | 1 |
C23H23N3O | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@H]1C)CC(C)=C1[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O[C@@]3(C)[C@@H]12 | 0 |
C19H20N4O4 | C[C@@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@]12C | 0 |
C23H23N3O3S | COC1=CC=CC(C2=CC=C3C(=O)N(C)[C@@H]4CN(CC5=NC=CS5)C[C@@H]4OC3=C2)=C1 | 1 |
C13H18N2O3 | CC1=NOC(C)=C1NC(=O)O[C@H]1COCCN(C2=NC3=CC=CC=C3S2)C1 | 0 |
C28H38O5 | CC1=C2C[C@@]3(C)CC[C@@](O)(C(C)C)[C@@H]3CC[C@]2(C)[C@@H](O)CC1 | 0 |
C32H33NO6 | CC1=C(CCC(=O)N2CCC(C(=O)O)(C3=CC=CC=C3)CC2)C(=O)OC2=C(C)C3=C(C=C12)C1=C(CCCC1)O3 | 1 |
C47H76O18 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@H](C)[C@@H]3[C@@H](CC[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@H]12 | 0 |
C55H56N4O7 | C/C1=C2\CC[C@@H](C)[C@H]2CC(C)(C)C[C@H](O)C1 | 0 |
C37H66O7 | CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC[C@@H](O)CCCCCCCC3=C[C@@H](C)OC3=O)O2)O1 | 1 |
C17H16N2O3 | COC1=CC=C(C2=C(C)NN=C2C2=CC=C(O)C=C2O)C=C1 | 1 |
C19H16O4 | CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCC[C@@]2(C)C=O | 1 |
C20H19N5O2 | O=C1N=C(O)[C@@H](C2=CNC3=CC(O)=CC=C23)[C@H]1C1=CNC2=CC(O)=CC=C12 | 0 |
C27H42O6 | C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C | 1 |
C30H30O11 | CC[C@@H]1CCC(=O)CC(=O)/C=C/C2=CC(OC)=C(O)C=C2CC2=CC(=C(N)N=C2)[C@H](C2(C3=CC=CC=C3)CCCC2)SSC1 | 0 |
C39H38O23 | O=C(O)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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H]1O | 1 |
C43H57N3O6 | CC(C)C1=C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OOC1 | 0 |
C38H36O18 | CN1C(=O)[C@]23SSSS[C@@]1(C)C(=O)N2[C@H]1NC2=CC=CC=C2[C@@]1(C1=CNC2=CC=CC=C12)[C@@H]3O | 0 |
C32H38O18 | O=C1C=C(C2=CC=CC=C2)C2=CC=C3OCN(C4=CC=C5OCOC5=C4)CC3=C2O1 | 0 |
C55H93N3O17 | CNC(=N)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@@H](C)[C@@H](O)C[C@]2(O)O[C@H](C[C@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@H](O)C[C@H](O)/C(C)=C/C=C/[C@@H]1C)C[C@@H](O)[C@@H]2O | 1 |
C50H96O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC | 1 |
C69H118O6 | C1=CN=CC(CN2CCC[C@H]2C2=NC(C3=CC=C(N4CCOCC4)N=C3)=NO2)=C1 | 0 |
C15H22O | C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC(=O)CC(C)(C)CC(=O)O | 0 |
C27H35N5O3 | C/C(=C\[C@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O)CC[C@H]1OC1(C)C | 0 |
C36H50O7 | CCC(C)[C@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)C1=C(O)C(C(=O)CC(C)C)=C(O)C2=C1O[C@]1(C)C=C[C@@H](C(C)C)C[C@H]21 | 1 |
C15H20O5 | C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3([C@@]4(CO)CO4)O[C@H]3[C@@]21C | 1 |
C15H22O | CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(C)CC(=O)[C@H]3C(C)C | 1 |
C49H94O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C | 1 |
C18H19ClN2O3S | COC1=CC=C(N2C=CN=C2SCC(=O)NCCC2=CC=CC=C2)C=C1 | 0 |
C7H9ClN2O4 | CC#CC#CC1=CC=C(C2=CC=CS2)S1 | 0 |
C53H84O22 | C/C=C(/C)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO | 1 |
C63H73N3O9S2 | O=C1COC(=O)CCCN1 | 0 |
C17H26O10 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC[C@@H](O)CCCCCC[C@@H]2C[C@H](CC(C)=O)C(=O)O2)O1 | 0 |
C18H20N4O | C[C@H]1N2C[C@@]3(C)CN1C[C@@](C1=CC=CC=C1)(C2)[C@H]3O | 0 |
C19H24O7 | C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C | 0 |
C53H64O29 | COC1=CC(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)/C=C/C4=CC=C(O)C(OC)=C4)[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)=CC=C1O | 1 |
C69H122O6 | C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@]23C[C@@H]2C[C@@H](C(C)(C)O)[C@H]3C=C2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C | 0 |
C68H81N3O8S2 | CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN | 0 |
C23H28N2O5 | C/C=C1/CN2[C@@H]3C[C@@]45C6=CC(OC)=C(OC)C=C6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@H]5C(=O)OC | 1 |
C19H26N2O4 | CC(C)CN1C(=O)COC[C@@H]1[C@H](O)C1=CC=C(NC(=O)C2CC2)C=C1 | 1 |
C71H118O6 | C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C(=O)O[C@@H]1C2 | 0 |
C61H110O6 | C[C@@H]1CC2O[C@]3(O[C@H]2C(C)(C)O)C1[C@@]1(C)C(O)CC24CC25CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)C5CCC4[C@]1(C)[C@H]3O | 0 |
C20H28N4O5 | CC[C@]1(C)C[C@@H](C(=O)CC2=CC=CC=C2)CCO1 | 0 |
C20H18O9 | CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC | 0 |
C19H25ClN4O3 | CCN1C(=O)[C@H]2CN(C(=O)NC3=CC=CC=C3Cl)CCN2C12CCOCC2 | 1 |
C27H23NO6 | COC1=CC=C(CCN2C(=O)C3=C(C(=O)C4=CC=CC=C4O3)[C@H]2C2=CC=C(O)C(OC)=C2)C=C1 | 1 |
C15H22O3 | CC1=CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@@H]1CC[C@]2(C)O | 1 |
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