formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C21H22O9 | COC1=CC(O)=C2C(=O)C(OC)=C(C3=C(OC)C=C(OC)C(OC)=C3OC)OC2=C1 |
C26H34O8 | C=C[C@]1(C)C[C@H]2OC[C@H]3C[C@H](OC(C)=O)[C@](C)(COC(=O)C(C)C)C4=C(O)C(O)=C(C2=C43)[C@@H]1O |
C22H34O3 | CCCCCCCC/C=C\C=C/C=C/[C@@H]1OC(=O)CC/C=C\C[C@H]1O |
C29H46N2O7 | C=C(CC/C=C/C=C/C[C@@H](C)CC(=O)C[C@@H](O)CNC(=O)C[C@@H](C)OC(N)=O)C[C@H](C)C/C(C)=C/C(=O)O |
C39H61N5O2 | CCC1=CC=C(C[C@H](NC(=O)C2=CC=C(CCCCCCCN)N2CCCCCCN)C(=O)NC23CC4CC(CC(C4)C2)C3)C=C1 |
C25H24N2O5 | O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC=C4C=CC=CC4=C3)C(=O)N1C2 |
C23H37N5O9 | NCCCN1CCN(CCCNC(=O)C2=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=CC([N+](=O)[O-])=C2)CC1 |
C23H29NO4 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCC4=CC=C5OCOC5=C4)[C@H]3C=C12 |
C26H36O8 | C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O |
C51H82O22 | CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]2C[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[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 |
C18H16O5 | CCOC1=CC=C2C(=O)C(OC3=CC=CC=C3OC)=COC2=C1 |
C15H24 | CC1(C)CCCC2(C)C3CC4C(C31)[C@]42C |
C56H108O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C19H26O5 | C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)/C=C(\C)CC/C=C(/C)[C@@H]2O |
C30H38O12 | C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@](O)(COC(=O)/C(=C/C)CO)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12 |
C33H42O13 | COC(=O)C[C@@H]1[C@]2(C)C[C@@]3(O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@H]4CC(=O)O[C@H](C5=COC=C5)[C@@]4(C)[C@H](OC(C)=O)C[C@@H]2[C@@]13C |
C35H66NO8P | CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC |
C44H80NO8P | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC |
C15H22O4 | CC1C(=O)O[C@H]2C1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O |
C27H46O8S2.C8H11NO.Na | CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.NCCC1=CC=C(O)C=C1.[Na+] |
C34H31ClN4O3 | O=C(NCCC1=CCCCC1)C1=CC=CC=C1N1C(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)C(C3=CC=CC(Cl)=C3)N2C1=O |
C13H23NO | CC(C)[C@H](CC#N)[C@@H]1CCOC(C)(C)C1 |
C29H42O8 | CC1CC(O)[C@@]2(O)O[C@@H]3C[C@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(C6=CC(=O)OC6)CC[C@@]54O)C[C@@H]3O[C@@H]2O1 |
C29H26O6 | CO[C@@H]1CC2=CC=CC(=C2)OC2=C(O)C=CC=C2CCC2=CC=C(C=C2)OC2=C(O)C(O)=CC1=C2 |
C19H15NO6 | CC1=CC(=O)OC2=C(NC(=O)CC3=CC=CC=C3C(=O)O)C(O)=CC=C12 |
C19H18N2O3 | C[C@H](NC(=O)C1=CC=C2C(=C1)C=CN2CC1=CC=CC=C1)C(=O)O |
C27H30N2O7 | CC[C@@H](C)[C@@H](NC(=O)CC1=C(C)C2=CC=C(O)C=C2OC1=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O |
C19H30O8 | CC1=CC(=O)CC(C)(C)[C@]1(O)C=C[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C24H48O3 | CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)O |
C20H32O6 | CC1(C)C(=O)C[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@@]21O)C[C@@]4(C)O |
C19H28O11 | OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
C20H10Cl2O8 | O=C1C2=C(O)C(Cl)=CC3=C2[C@@]2(OC4=CC(Cl)=C(O)C5=C4[C@]3(O2)[C@@H]2OC2C5O)[C@@H]2OC12 |
C21H24O10 | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2CC[C@@H](C2=CC=C(O)C(O)=C2)O3)[C@H](O)[C@@H](O)[C@@H]1O |
C9H8Cl2N2OS | N=C(N)SCC(=O)C1=CC=C(Cl)C(Cl)=C1 |
C20H27NO2S | OCCN(CCO)CCCC1=CC=C(CSC2=CC=CC=C2)C=C1 |
C31H40O9 | COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)C(C)C)[C@@]2(O)CC3=C4CC(=O)O[C@H](C5=COC=C5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O |
C19H20O6 | COC1=CC=C(C[C@H]2COC3=C(OC)C(O)=C(C)C(O)=C3C2=O)C=C1 |
C21H20O10 | CC1O[C@@H](OC2=CC(O)=C3C(=O)C(=CC4=CC=C(O)C(O)=C4)OC3=C2)C(O)[C@@H](O)[C@H]1O |
C20H26O5 | C=C1C(=O)O[C@]2(O)C/C(C(=O)O)=C\CCC(C)=CCC/C(C)=C/C[C@@H]12 |
C19H34N4O | CC1=C[C@@H](CNCCN(C)C)[C@H](C(C)C)C[C@H]1CC1=NN=C(C)O1 |
C61H79NO7 | CC1(CCCC2=CC([C@H]3CC4=CC=CC(=C4)[C@]4(CC[C@@H]5C=C6C=CC=CC6=C[C@@H]5C4)[C@@H](C(=O)O)[C@H](C(O)(O)CC=O)/C=C\C[C@H]3CCCCC[C@H](C=O)[C@@H]3C=C(CCN)CC3)=CC=C2O)CCCC1 |
C16H17NO5 | CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@@H]1C1=CC=CC=C1 |
C20H28O6 | C[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@]4(CO4)[C@]14CC[C@]1(CO[C@@H](O)C1)O4)[C@H]23 |
C22H25N3O3 | O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)NCC1=CC=CC=C1 |
C26H27NO10 | C[C@H]1O[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)CC3=CC4=C(C(=O)C5=C(O)C=CC=C5C4=O)C(O)=C32)C[C@@H](N)[C@H]1O |
C18H18O7 | COC1=CC=C([C@H]2CC(=O)C3=C(O)C=C(OC)C(OC)=C3O2)C=C1O |
C49H78O16 | CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@]6(O)[C@H]5C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]5(C)[C@]6(O)CC[C@@]5(O)C(C)=O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O |
C6H10N3O5P | N[C@@H](CC1=CN=CN1P(=O)(O)O)C(=O)O |
C23H30O3 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1 |
C40H42O11 | CC(=O)O[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)C[C@@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C4=CC=CC=C4)[C@@]12COC(=O)C1=CC=CC=C1)[C@@H]3OC(C)=O |
C34H50O11 | C=C1[C@H]2[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)C(C)C)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H]([C@]2(C)CO2)C[C@@H]1OC(=O)/C=C(\C)[C@H](C)OC(C)=O |
C29H25BrN2O6 | CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(C4=CC=CC=C4)C(=O)[C@@H]3[C@]1(C)[C@H]1C(=O)N(C3=CC=CC=C3)C(=O)[C@@H]12 |
C19H20O6 | COC(=O)CC1=C(C)C2=CC=C(O[C@H]3CCCCC3=O)C=C2OC1=O |
C60H116O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C54H104O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC |
C32H36N4O2 | C/C=C/C=C/C(=O)N1CC[C@]23C4=CC=CC=C4N[C@H]4N(C)C5=CC=CC6=C5[C@]42CC[N@@]([C@H]6[C@H]2OC2(C)C)[C@H]13 |
C56H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C24H34O5 | CC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C |
C3H4N2S | CC1=CN=NS1 |
C63H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C36H44O8 | CCCCC[C@@H]1C2=C(C=C(OC)C3=C2CCC2=CC(O)=CC=C23)O[C@@H](C2=CC(OC3CCCCC3)=C(O)C(OC)=C2O)[C@@H]1O |
C15H20N2O4 | CCC(CC)C(=O)NC1=CC(C(=O)O)=CC=C1NC(C)=O |
C33H30O8 | COC1=CC(O)=C(C(=O)/C=C/C2=CC=CC=C2)C(O)=C1[C@H]1C[C@H](C2=CC=CC=C2)OC2=C(OC)C(O)=CC(OC)=C21 |
C46H74O20S | CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O |
C25H34O4 | CC1=C(O)[C@@H](C/C(C)=C\CC/C(C)=C/C/C=C(\C)CCCC2=COC=C2)OC1=O |
C67H112O6 | 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)CCCCCCCCC/C=C\CCCCCCCC |
C21H20N2O2 | COC1=CC=CC(CNC(=O)C2=CC=C(C3=CC=C(C)C=C3)N=C2)=C1 |
C48H82O20 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)C[C@H](O)[C@@H](C(C)(C)O)O6)CC[C@]45C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C29H46O2 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)CCC=C(C)C)CC[C@@H]32)C1 |
C13H20N4O7P2S | CC1=NC(C)=C(C[N+]2=CSC(CCO[P@@](=O)(O)O[P@@](=O)([O-])O)=C2C)C(N)=N1 |
C19H22O7 | C[C@H]1C[C@]23OC(=O)[C@@H]4[C@]5(O)O[C@@](C)(C[C@@H]5C)C(=O)C5=C[C@H]2[C@H](O)[C@@H]1O[C@]543 |
C16H14N2O2 | COC1=NC2=CC=CC=C2C(=O)N[C@H]1C1=CC=CC=C1 |
C22H22O4 | CCCCC1=CC(=O)OC2=CC(O[C@H](C)C(=O)C3=CC=CC=C3)=CC=C12 |
C20H28O7 | C=C1C(=O)O[C@@H]2C/C(C)=C/CC(=O)[C@](C)(O)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]12 |
C26H30O14 | O=C1C[C@@H](C2=CC=C(O)C=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 |
C43H50O16 | C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@]3(C)CC(=O)[C@@]4(O)C5=C(C=C[C@@]4(O)C3)C(=O)C3=C(C=CC([C@@H]4C[C@@H]6O[C@H]7C[C@@H](O)[C@H](C)O[C@H]7O[C@H]6[C@H](C)O4)=C3O)C5=O)O[C@H]2C)C=CC1=O |
C69H104O6 | CC(=C/C1CC2=C3CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)OC3=C(C)C(C)=C2OC1/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C |
C16H20O5 | COC1=CC=C2C=CC(=O)OC2=C1C[C@@H](O)C(C)(C)OC |
C19H24O5 | C=C1C[C@]23CC1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O |
C61H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C18H31NO4 | O=C1CCCC=C1CCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O |
C42H58O4 | C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)C1=CC(O)=C(O)C(OC2=CC=CC([C@](C)(C=C)CC/C=C(\C)CCC=C(C)C)=C2O)=C1 |
C57H100O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C22H30O6 | C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O |
C32H38O20 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C(O)=C5)OC4=C3)[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 |
C15H20O3 | CC(C)=CC(=O)C[C@]1(C)CC[C@@H](C2=COC=C2)O1 |
C35H38O17 | O=C(CC1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC/C(=C/CO)CO)[C@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@@H]1O |
C18H20O6 | COC1=CC(OC)=C2C[C@@H](O)[C@@H](C3=CC=C(O)C(OC)=C3)OC2=C1 |
C25H20O6 | COC1=CC=CC=C1OC1=C(C)OC2=CC(OCC(=O)C3=CC=CC=C3)=CC=C2C1=O |
C26H38O8 | CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3 |
C20H23NO3 | CCCC(=O)C1=CC=C(CCC)C=C1NC(=O)C1=CC=CC=C1O |
C18H28N2O3.ClH | CC(C)(C)OCC(O)CN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2.Cl |
C23H29N3O3S | CSCC[C@@H]1N[C@@]2(C(=O)NC3=C2C=CC(C)=C3C)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 |
C30H40O6 | C[C@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O |
C19H34O9 | C[C@@H](O)/C=C/[C@]1(O)[C@@H](C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C |
C6H8O7 | O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O |
C25H54NO7P | CCCCCCCCCCCCCCC(COC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C)OC |
C30H52O4 | CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@@]12C |
C33H40O20 | 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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C22H19N5O3 | O=C(NC1=CC=C2NC(=O)[C@@H]3CCCN3C(=O)C2=C1)C1=CC(C2=CC=CC=C2)=NN1 |
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