formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C49H94O6 | CC=C(CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 |
C45H83O13P | NC(=O)C(C(N)=O)=C1C=CC2=N[C@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1 | 0 |
C26H34O11 | CCCC1=C(C)C2=CC=C(OCC(=O)OC3CC[C@@]4(C)C(=CCC5C6CCC(C(C)CCCC(C)C)C[C@@]6(C)CCC54)C3)C=C2OC1=O | 0 |
C29H34O13 | O=C(O[C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=C(O)C3=[O+]C(=O)C4=CC(O)=C(O)C5=[O+]C(=O)C(=C2)C3=C54)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)C1=CC(O)=C(O)C(O)=C1 | 0 |
C79H90O45 | CC(C)=CCOC1=C2O[C@H](C(C)(C)O)CC2=CC2=C1OC(=O)C=C2 | 0 |
C17H20O6 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)CC | 0 |
C20H32O3 | CCCCCCCCCCCCCCC=COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | 0 |
C27H35N2O3 | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(COC2=CC=CC=C2)=[N+](C)C2=CC=CC=C21 | 1 |
C26H34N2O2 | N#CC1=NC2=C(S1)C(C1=CC=CC=C1)=NN2C1=CC=CC=C1 | 0 |
C42H82O5 | CCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | 1 |
C19H24N2O3 | COCC1=CC(C[C@@H]2C[C@H](NC(=O)C3=CC=CC=C3)C2(C)C)=NO1 | 1 |
C28H22O7 | CCC[C@@H](O)C[C@@H]1CC=C[C@@H](CC(=O)CC)N1C | 0 |
C18H24N4O5 | CC1=NOC([C@@H]2CN(C(=O)NC3=CC(Cl)=CC=C3C)CC23CCOCC3)=N1 | 0 |
C51H83N13O15 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC | 0 |
C20H23NO5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC | 0 |
C21H30O3 | COC1=CC(O)=CC(C)=C1CC(=O)O | 0 |
C26H34O9 | O=C1C2=CC=CC=C2C2=C3C1=CC=CC3=NC(N1CCCCC1)=C2 | 0 |
C16H23NO5 | CC1=CC(O)=CC(C)=C1C[C@H](NC(=O)OC(C)(C)C)C(=O)O | 1 |
C21H25N5O3 | CO[C@@H]1[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C | 0 |
C12H18O4 | CC1(C)[C@H]2CC=C3C[C@@](C)([C@H](O)CO)CC[C@H]3[C@]2(C)CC[C@@H]1O | 0 |
C26H40N2O4S | C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)CC3=C(N=C(COC(=O)C(C)(C)C)S3)[C@@H](C)[C@@H]2[C@H]1O | 1 |
C26H29N3O10 | NC(N)=N[C@@H]1CCOCC2O[C@H](OC3=C1C=C1C(=O)C4=CC=CC=C4C(=O)C1=C3OCCO)[C@@H](O)[C@H](O)[C@H]2O | 1 |
C9H10O4 | C[C@@H]1CC[C@@]2(NC1)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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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@H]1[C@@H]2C | 0 |
C27H30N2O3 | CCN1C=C(/C=C2\OC3=C(C=CC(O)=C3CN3C[C@H](C)C[C@@H](C)C3)C2=O)C2=CC=CC=C21 | 1 |
C33H42O5 | CC(C)=CCCC1=C(O)C(CCC=C(C)C)(CCC=C(C)C)C2=CC3=C(O)C(C)=CC(O)=C3C(O)=C2C1=O | 1 |
C33H40O20 | CC(=O)C1=C(C)C(C(=O)C2=COC3=CC(O)=C(O)C(C(=O)O)=C3C2=O)=CC2=C1OC1=C(O)C(O)=CC(O)=C1C2=O | 0 |
C16H22O5 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | 0 |
C47H76O17 | C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O | 1 |
C21H26O6 | CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CCC3(C)[C@@]5(C)C6=C(CC5CC[C@]34O)C3=C4CC5C(C(=O)C4=CC=C3N6)C(C)(C)OC5(C)C)O[C@@H]2C(C)(C)O1 | 0 |
C12H11N3O5 | COC1=CC2=CC3=C(C(=O)OC3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC | 0 |
C17H22O3 | CCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](COC(=O)[C@H](C)CC)[C@H]1OC(=O)[C@H](C)CC | 0 |
C3H5NO5 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C | 0 |
C19H32N2O4 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 | 1 |
C37H59NO11 | CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O | 1 |
C42H68O12 | C[C@H]1O[C@@H](OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)CCC34C)C2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | 1 |
C46H88O6 | C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C31H45N5O3 | CCCCCCCC[C@H](/C=C/C1=CC=CC(CC=O)=C1)CC[C@@H](NC1=CC=CN1)/C(=C/C(=O)O)CN=C(N)N | 1 |
C87H162O17P2 | CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C[C@H](OC(C)=O)[C@@]4(C)C3=CC[C@H]2C1(C)C | 0 |
C23H26BrNO5 | CCNC1=CC(O[C@@H]2O[C@H](COC(=O)C3=CC(OC)=C(O)C(OCCC4=CC=CC(CC)=C4)=C3O)[C@@H](O)[C@H](O)[C@H]2O)=C2OCCCC2=C1C(=O)O | 0 |
C53H92N12O11 | COC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1C | 0 |
C15H25NO4 | COC1=CC=CC(N(C)C)=C1 | 0 |
C29H36O15 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](COC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C20H18N4O3 | OC[C@H]1N[C@H]([C@@H](O)CCC[C@H]2CCC[C@@]3(CCCCO3)O2)[C@@H](O)[C@@H]1O | 0 |
C9H11NO10S2 | CC1(C)CCC[C@@]2(C)C=C(C=O)C(=O)C[C@@H]12 | 0 |
C31H36N4O8S | COC(=O)C1=C(C(C)C)SC(NC(=O)CNC2=CC=C3C(=CC2=O)[C@@H](NC(C)=O)CCC2=CC(OC)=C(OC)C(OC)=C23)=N1 | 1 |
C22H28O4 | C=C1CCCC(C)(C)[C@H]1CC[C@@H]1C=CC2=C(C=C(C)C(C(=O)O)=C2O)O1 | 1 |
C15H22O4 | CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
C40H52O26 | COC1=CC=C(C2=CC(=O)C3=C(O)C(O)=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3O2)C=C1 | 0 |
C19H23N3O2 | CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C=O)[C@H]2CC1 | 0 |
C47H90O6 | C[C@]1(OC(=O)/C=C/C2=CC=CC=C2O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21 | 0 |
C16H27N | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CC)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C | 0 |
C25H32O8 | CNC[C@H](NC[C@H](C)O)[C@H]1C2=C(NC([C@@H](O)COC3=CC(CCC4=CC(CO)=C(CC[C@@H]5CC[C@H]6[C@H]7CSSC[C@@H](NC(=N)N[C@H]8CCC[C@H](CCC9=CC=CC=C9)C8)[C@@H](C)CC[C@H]6[C@H](C5)C[C@H]7N)O4)=CC=C3O)=C2)[C@H]2C=C[C@@]13CCCC3C21CCCC1 | 0 |
C48H80N7O20P3S | CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N12 | 0 |
C11H23OSi | C=CCO[Si](C(C)(C)C)C(C)(C)C | 1 |
C49H94O6 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 | 0 |
C28H40O8 | CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC | 0 |
C27H32O15 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC | 0 |
C25H40N4O4 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C | 0 |
C30H46O3 | CC1=CC(=O)OC2=C(C)C(OC(=O)CCNC(=O)OCC3=CC=CC=C3)=CC=C12 | 0 |
C17H24N4O4S | CN1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)C3=CC=CC(C#N)=C3)[C@H]2O)CC1 | 1 |
C30H46O3 | CCOC(=O)C1=C/C(=C\CN2C=CN=C2N2CN[C@H]3C(=O)N[C@@H](N)N[C@H]32)C2=C(C=C3O[C@H]([C@@](C)(O)C4CCCC4)CC3=C2OC)O1 | 0 |
C91H94O12 | CC1(C)O[C@H]2[C@H]3C(=O)OC[C@@]24[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]4[C@H](CC32CCCC2)C[C@@]2(C)[C@H](C3=C(C[C@@H]([C@H]4CC[C@H]5[C@H](C=CN6CNC[C@H]56)C4)[C@H](O)CO)OC=C3)OC(=O)[C@H]3O[C@@]312 | 0 |
C29H38N4O5 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 0 |
C32H26O10 | COC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(OC4=C(OC)C=C5O[C@H](C6=CC=C(O)C=C6)CC(=O)C5=C4O)C=C3)OC2=C1 | 1 |
C20H24O6 | COC1=CC=CC(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3=CC=CC=N3)C[C@H]2C(C)C)=C1 | 0 |
C15H14O10 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1[C@@H]([C@@H](O)C(=O)O)OC(=O)[C@@H]1O | 1 |
C29H50O | COC(=O)C1=CN([C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCC2=CC=CC=N2)N=N1 | 0 |
C18H26N2O | CC[C@@]12C#C[C@H]3C=C4CCC5=CC(O)=C(O[C@@H]6[C@@H](O)[C@H](O)CC[C@@H]6[C@H](CC6=CC=CN6)C6=CC=NC(N)=C6)C=C5[C@@H]4C[C@@H](O)[C@@H]3[C@@H](O)[C@@H](CCC1)CC2 | 0 |
C26H44N4O4S | CN(C)CCNC(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC(=O)CC(C)(C)C)=N2 | 1 |
C43H66O5 | CCC[C@H](O)CCCCCCC1=C2C[C@@H](OC(=O)/C=C/SC)[C@@H](C)N[C@H]2CCC1 | 0 |
C48H69NO8 | CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCC1=CC(O)=CC(N2C[C@]3(CCCC3)[C@@]3(CCCCC3)C2=O)=C1 | 1 |
C10H10O5 | CCCC[C@H](Br)C(=O)/C(Br)=C(/Cl)Br | 0 |
C19H32O3 | CCCCCCCCCCCC1=CC(OC)=CC(O)=C1OC | 1 |
C16H21NO4S | C/C=C/C=C\C(=O)N[C@@H](CCSC(=O)/C=C\C=C\C)C(=O)O | 1 |
C60H116O6 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(C)C=CC(=O)C(=C)[C@H]21 | 0 |
C25H35NO5 | CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(C4=CC=CC(Cl)=C4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(C3=CC=CC(Cl)=C3)C(=O)[C@@H]21 | 0 |
C14H16N2O4 | CC(C)=C(NC(=O)C1=CC=CC=C1)C(=O)NCC(=O)O | 1 |
C20H35N3O7 | C[C@H](O)[C@@H](NC(=O)[C@H]1CC[C@@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O | 1 |
C42H60O18 | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@@H]3C2)C2=CC=C(C3=CC(=O)O[C@H]3O)[C@@]2(C)CC4)O[C@H](C)[C@@H]1O[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 | 1 |
C33H40O22 | COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3OC(CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@@H](O)C(O)C3O[C@@H]3OCC(O)(CO)[C@@H]3O)C(=O)C2=C1O | 1 |
C16H13NO5S | COC(=O)COC1=CC2=C(C=C1C)C(=O)C(C1=CSC=N1)=CO2 | 1 |
C20H20N2O6 | COC1=C2OCOC2=CC2=C1[C@H](CC(=O)C1=CC=C([N+](=O)[O-])C=C1)N(C)CC2 | 1 |
C29H46O5 | COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C=C3O2)=CC=C1O | 0 |
C22H18O5 | CCCCCCCCC/C=C(\C(=O)OC)[C@H](O)C(C)=O | 0 |
C5H11O7P | O=P(O)(O)OC[C@H]1O[C@@H](O)C[C@@H]1O | 1 |
C32H50O10 | C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC([C@@H](CO)SC[C@H](N)C(=O)O)=C[C@@H]3[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(OC(CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@H]2O3 | 0 |
C69H104O6 | 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)CCCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC | 0 |
C11H18O3 | CC1=C(CN2C(=O)CO[C@H](C3=CC=C(NC(=O)C4=CN=CC=N4)C=C3)[C@H]2CO)SC=N1 | 0 |
C26H23ClN4O2 | CC1=CC=CC(OC[C@]2(CNCC3=C(C)ON=C3C)C[C@@H](O)[C@@H](O)C2)=N1 | 0 |
C17H21NO2 | C=C1CCC2[C@](C)(CCC[C@]2(C)C(N)=O)[C@H]1CCC1=COC=C1 | 0 |
C12H8N4O5 | CC(C)=CCC/C(C)=C/C[C@@]1(O)OC2=CC=CC(C)=C2C1=O | 0 |
C54H76N2O13 | C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6CC7=NC8=C(C[C@@H]9CC[C@H]%10C%11=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%12(O)[C@@]%11(C)[C@H](O)C[C@@H]%10[C@@]9(C)[C@H]8O)N=C7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)O[C@](C)(CO)C[C@H]2O | 1 |
C28H30O15 | COC1=CC2=C(C=C1O[C@@H]1O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C3OCOC3=C1)C2=O | 1 |
C42H50N4O11 | COCC1=NC(C(NC(=O)CC(C2=CC(OC)=C(OC)C(OC)=C2)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)C2=CC=C(OC)C=C2)=NN1 | 1 |
C34H48O7 | C=C(C)C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C | 0 |
C49H94O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C | 1 |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C | 1 |
C19H26O6 | C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12 | 1 |
C19H13ClO6 | CC1=C(COC(C)(C)OC=O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 0 |
C27H46O2Si | CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C | 1 |
Subsets and Splits