formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C20H32O4 | C=C1CC2OC([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](O)C[C@@H]1O |
C72H140O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C12H16O9 | OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O |
C26H23N3O3 | C=CC1=CC=C(COC2=CC=C(C3=NC(N)=NC=C3C3=CC=C(OC)C=C3)C(O)=C2)C=C1 |
C33H40O21 | C[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](O)[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 |
C28H22O8 | COC1=CC=C(OC2=C(C)OC3=C(C=CC4=C3C(CC(=O)O)=C(C3=CC=C(OC)C=C3)O4)C2=O)C=C1 |
C22H22O11 | COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3O2)=CC=C1O |
C18H15NO5 | CC1=CC(=O)OC2=CC(OCC(=O)NC3=CC=CC=C3O)=CC=C12 |
C18H11Br2N3O2 | O=C(NC(=O)C1=CNC2=CC(Br)=CC=C12)C1=CNC2=CC(Br)=CC=C12 |
C15H23BrO | CC(=O)[C@H]1CC[C@@]2(C1)C(C)=CC[C@H](Br)C2(C)C |
C20H21NO3 | CC(C)=C1OC2=C(C=CC(O)=C2CN(C)CC2=CC=CC=C2)C1=O |
C25H38O4 | CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CCC(C)=CCC1 |
C20H34O3 | C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC[C@@H](C)CCO |
C31H50O2 | CO[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)C[C@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC3 |
C15H16O4 | COC1=CC2=C(C=C1O)OC(=O)C(CC=C(C)C)=C2 |
C15H20O4 | C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](O)[C@H]12 |
C37H72O5 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C |
C52H84O21 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[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)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C30H48O4 | C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(CO)[C@@H]5CC(C)(C)C(=O)C[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C |
C24H36O7 | C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OO |
C22H28ClNO6 | CCC1=CC(=O)OC2=CC(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)=C(Cl)C=C12 |
C29H36N2O4 | C[C@@H]1CCCN(CC2=C(O)C(CN3CCC[C@H](C)C3)=C3OC(C4=CC=CC=C4)=CC(=O)C3=C2O)C1 |
C15H19N5O4 | C[C@H]1NC(=O)N(C)[C@@H]2NC(=O)N(C)[C@@H](C3=CC=C([N+](=O)[O-])C=C3)[C@@H]21 |
C28H36O8 | C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 |
C27H33N7O2 | COC1=CC=CC=C1N1CCN(C(=O)[C@H]2C[N@]3CC[C@H]2C[C@@H]3CN2C=C(C3=CC=CC=N3)N=N2)CC1 |
C12H15N3O3 | COC1=CC(C[C@@H]2C(=O)N=C(N)N2C)=CC=C1O |
C18H25N7O4 | CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1N=NN=C1OC1=CC=CC(N(C)C)=C1 |
C20H25NO2 | C[C@]12C=CC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C#N |
C82H56O52 | O=C(O[C@@H]1O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1O[C@H]3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]3[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]1OC2=O)C1=CC(O)=C(O... |
C22H32O5 | CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(=CCCC2(C)C)[C@H]1C |
C59H114O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C13H11N3O | CC1=NN=C(C2=CC=CC=C2)C2=NOC(C)=C12 |
C22H30O6 | C=C1C(=O)O[C@H]2C1C[C@@H]1O[C@@]1(COC(C)=O)CCC=C(C)CC/C=C(\C)[C@@H]2O |
C21H32O6 | C=C1/C=C(\C)[C@@H](CC)OC(=O)[C@H](C)C(O)(CO)C(=O)C/C(OC)=C/[C@@H](C)C1 |
C17H25NO3 | C1=CC=C(CO[C@H]2COCCN(C3CCOCC3)C2)C=C1 |
C14H12O | OCC1C2=CC=CC=C2C2=CC=CC=C21 |
C43H76NO7P | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN |
C45H87O8P | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C12H17NO3 | C=C[C@H]1C2=C(CO[C@@H]1OCC)C(=O)NCC2 |
C30H46O | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5=CC[C@]43C)[C@@H]2C1 |
C20H30O2 | C[C@H]1C(=O)[C@@]23CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 |
C8H15NO4 | C[C@H](CCC(=O)O)C[C@H](N)C(=O)O |
C28H34O9 | C/C=C(/C)C(=O)O[C@H]1C2=CC3=C(OCO3)C(OC)=C2C2=C(C=C(OC)C(OC)=C2OC)C[C@H](C)[C@]1(C)O |
C32H56O12S | C[C@@H](CCC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C12H18O2 | COC(=O)C=C1[C@H]2CC[C@H](C2)C1(C)C |
C17H26N2O4 | CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21 |
C33H45N3O4 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCC(C)CC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)C=C1C |
C23H32N2O3 | COC1=CC(CN2CCN(CC3=CC=C(C)C=C3C)CC2)=CC(OC)=C1OC |
C21H32NO3 | CCCC[N@+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)C1=CC=CC=C1)C2 |
C25H36O4 | CC1=CC(=O)[C@H]2/C(CO)=C\C[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(/C)CO)C[C@@H]4C)C[C@H]12 |
C24H24N4O4S | COC1=CC=C(NC(=O)N2C[C@@H]3C[C@H](C2)C2=CC=C(NC(=O)C4=CC=CS4)C(=O)N2C3)C=C1 |
C9H12O5 | C[C@@H]1O[C@H]2[C@@H](O)CC(C(=O)O)=C[C@H]2O1 |
C24H23NO6 | COC1=CC=C(NC(=O)CC2=C(C)C3=CC4=C(C=C3OC2=O)OC(C)=C4C)C(OC)=C1 |
C42H68O13 | CC1O[C@H](OC2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)C(O)C[C@@]6(C)[C@]4(C)CC[C@@H]3[C@]2(C)CO)C(O)C(O[C@@H]2OC(CO)C(O)C(O)C2O)C1O |
C32H44O7 | CCCCC/C=C/C=C/C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)C3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C12H10O5 | CC(=O)C1=COC(=O)C2=C(O)C=C(O)C(C)=C12 |
C50H70O18 | CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](C[C@@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@]4(C)C(=O)CC[C@@H]4C(C)=O)C(=O)C=C[C@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 |
C19H21NO6 | COC1=CC(/C=C/C(=O)NC[C@@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O |
C59H114O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C13H12BrNO | C=CCC1=C(C)NC2=CC=C(Br)C=C2C1=O |
C26H32O10 | CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@H](C4=COC=C4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 |
C38H77NO5 | CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCC |
C34H24O22 | O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)O[C@@H]2[C@H]4O)OC(=O)C2=CC(O)=C(O)C(O)=C2C2=CC1=C(O)C(O)=C2O |
C21H16O6 | COC1=CC2=CC3=C(C(=O)OC3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC |
C23H27N3O4S | CN1C(O)=C(C(=O)C[C@H](NCCN2CCOCC2)C2=CC=CS2)C(=O)C2=CC=CC=C21 |
C28H39NO6 | C=C[C@H](CCCCC)[C@@H]1C(=O)NC(=O)[C@H]1C(=O)[C@@H]1/C(=C\CC)C(=O)C[C@@H]2C[C@H](C(=O)O)C[C@H](C)[C@H]21 |
C32H54O6 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]3(C)[C@H](O)C[C@H]2C1(C)C |
C10H7NO3 | O=C(O)C1=CC2=CC=CC=C2NC1=O |
C21H21ClN2O5 | O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)C1=C(C3=CC=C(Cl)C=C3)C=CC(=O)N1C2 |
C17H29N7O2 | CNCC1=CN(C[C@H]2C[C@H]3CC[N@]2C[C@@H]3C(=O)NCCNC(C)=O)N=N1 |
C54H104O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C26H28O15 | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3OC[C@@](O)(CO)[C@@H]3O)=CC(O)=C12 |
C23H22O6 | C[C@@]1(C/C=C/C2=CC=CC=C2)OC2=CC3=C(C(O)=C2C[C@H]1O)C(=O)C=C(CO)O3 |
C10H16ClN3O5 | C[C@@H](N)C(=O)N[C@@H](C[C@H](Cl)[C@]1(O)CNC1=O)C(=O)O |
C15H13NO5 | CC1=CC=C(C(=O)O)C(NC2=CC(O)=CC=C2C(=O)O)=C1 |
C70H114O35 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@... |
C18H15Cl3O8 | O=C(O)[C@H]1O[C@@H](OC2=CC(Cl)=CC=C2OC2=CC=C(Cl)C=C2Cl)[C@H](O)[C@@H](O)[C@@H]1O |
C15H24O | C/C1=C/CC(C)(C)[C@@H]2O[C@H]2C/C(C)=C\CC1 |
C21H28O7 | C=C(C[C@H](O)CO)C(=O)O[C@H]1C/C(C)=C/CCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]12 |
C22H27N5O2S | S=C(NC1=CC=CC=C1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2CCCC2)=N1 |
C17H14O6 | COC1=CC=C2C(=O)C3=C(O)C(CO)=CC=C3C(=O)C2=C1OC |
C22H26O8 | COC1=CC=C(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C(OC)=C2)C=C1OC |
C20H20O4 | CC1(C)CCC2=C(C=C(O)C3=C2O[C@H](C2=CC=CC=C2)CC3=O)O1 |
C28H37N3O3 | CC1=NN(C2=CC=C(C(C)C)C=C2)C(C)=C1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1 |
C17H14O4 | COC(=O)C1=CC=CC=C1C[C@H]1OC(=O)C2=CC=CC=C21 |
C32H38O19 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C20H20O6 | C/C(=C\CC1=C(O)C=CC2=C1OC[C@@H](C1=CC=C(O)C=C1O)C2=O)CO |
C20H21N3O4 | COC1=CC=C2C(=C1)N=C1COC[C@H](CNCC3=CC=C(C(=O)O)C=C3)N12 |
C20H35N3O2S | COC[C@H]1CCCN1CC1=NC(C2(O)CCN(CCC(C)C)CC2)=CS1 |
C51H98O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C |
C59H114O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC |
C32H42O15 | COC1=CC([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC=C(O[C@@H]3O[C@@H](CO[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C(OC)=C2)=CC=C1O |
C19H24N4O2 | CC(=O)N[C@H]1[C@H](C2=CC=CC=C2)N(CC2=CN=CN=C2)CC[C@@]1(C)O |
C23H27NO6 | COC1=C(C)C(=O)O/C1=C1\O[C@@]23OC4CC(C2[C@H]1C)N1CCC3C41/C=C/C=C/CO |
C19H32O2 | C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
C36H58O10 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1O |
C65H116O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C27H40O4 | CC1(C)C(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]2(C)[C@@H]4[C@@H](O)C[C@@H]13 |
C23H34O6 | COC(=O)/C=C(\CC[C@@H]1C(C=O)=C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O |
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