formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C20H34O2 | C/C1=C\[C@@H](O)C/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 |
C43H78NO8P | CCCCCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC |
C33H40O10 | C/C=C(/C)C(=O)O[C@@H]1C2=CC3=C(OCO3)C(OC)=C2C2=C(C=C(OC)C(OC)=C2OC)[C@@H](OC(=O)/C(C)=C/C)[C@@H](C)[C@H]1C |
C8H16N2O2 | CC(=O)NCCCCNC(C)=O |
C21H20O12 | O=C1C(O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=C(O)C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C12 |
C41H68O14 | CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@@]23C)O1 |
C20H17ClO3 | CC(C)=CCOC1=CC2=C(C=C1Cl)C(C1=CC=CC=C1)=CC(=O)O2 |
C19H25N3O3S | O=C1N[C@H](CC2=CC=CS2)C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12 |
C23H26N6O5 | COC1=C2OCOC2=CC2=C1[C@H](C1=NN=NN1C1=CC=CC(C(=O)N(C)CCO)=C1)N(C)CC2 |
C12H15N3 | CC1=NN(CCC2=CC=CC=C2)C(N)=C1 |
C23H34N4O5 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)N[C@@H](C)C(=O)N[C@H](C)CCCC(C)C)C=N2 |
C8H18O4S | CCCC[C@@H](CC)COS(=O)(=O)O |
C52H79N3O11 | CCC[C@H]1CC[C@H]2[C@@H]3[C@H](O)CCC[C@](O)([C@](C)(O)[C@H]4CC[C@@]5(O)C6=C(NC[C@H](C)O)C(=O)[C@@H]7C[C@@H](O)[C@@H](O)C[C@@]78C[C@H](C7=CC=C(N)N=C7CCCO)C=C[C@]68[C@H](O)C[C@]45C)[C@@H]3O[C@@H]2CC1 |
C32H43NO4 | CCC(C)/C=C(\C)C1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(CC2=CC=C(O)C=C2)N=C1O |
C31H32O16 | C[C@@](O)(CC(=O)O)CC(=O)O[C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1 |
C51H102O2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC |
C30H22O17 | OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(O)C(O)=C3OC3=CC(O)=C(O)C(OC4=CC(O)=C(O)C(O)=C4)=C3)C(O)=C2)C(O)=C1 |
C47H66N14O10 | CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C4=C(NC3=C2)N2C=NC(=C2)C[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C4)NC(=O)[C@@H](C(C)C)NC1=O |
C38H61NO8 | CC(=O)N[C@H]1[C@H](O[C@@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O |
C26H34N4O9S | CCN1C(COC2=CC=CC(C)=C2)=NN=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O |
C32H26Cl2O16 | CC(=O)OC1=CC(OC(C)=O)=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C(Cl)=C(OC(C)=O)C(Cl)=C3OC(C)=O)C=C2OC(C)=O)=C1 |
C30H50O3 | CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C |
C21H22N6O5 | COCC(=O)NC1=NC=NC=C1C1=NOC([C@H]2CCCN2CC2=CC=C(C(=O)O)C=C2)=N1 |
C15H20O4 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12 |
C24H22BrNO5 | COC1=C2C=C(C3=CC(=O)OC4=CC(C)=C(C)C=C34)N(C)CCC2=C(Br)C2=C1OCO2 |
C60H92N6O12 | C[C@]1(CO)CC[C@]2(C(=O)O)C[C@H](CC3=CN=CN3)[C@]3(C)C(=CC[C@@H]4[C@@]5(C6CCCCC6)[C@H](C[C@H]6[C@@H]([C@H](CC[C@@H](N)O)C7=CNC=N7)NC(=O)C67CCCC7)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 |
C20H18O8 | COC1=CC([C@H]2OC3=CC=C4C=CC(=O)OC4=C3O[C@@H]2CO)=CC(OC)=C1O |
C10H10O4 | COC1=C(C)C(O)=CC2=C1COC2=O |
C31H23N5O9S | O=C(OC[C@@H]1O[C@H](N2C=NC3=C(N(C(=O)C4=CC=CC=C4)C(=O)C4=CC=CC=C4)N=CN=C32)[C@H]2OS(=O)(=O)O[C@@H]21)C1=CC=CC=C1 |
C22H31NO5 | CC1=C(C)[C@H]2[C@H](C)NC(=O)[C@]23C(=O)C[C@H](O)[C@]2(C)O[C@@H]2[C@@H](C)C/C=C\[C@H]3[C@@H]1O |
C89H170O17P2 | CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C18H25NO7 | C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 |
C53H65N3O6 | COC1=CC2=C(C=C1O)[C@H](CC[C@H](O)C[C@H](C1=CC=NC(N)=C1)C1=CC=C3C=CC=CC3=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2 |
C19H22N2O | C[C@H]1OC[C@@H]2[C@H]3C[C@H]4C5=NC6=CC=CC=C6[C@]52CCN4C[C@H]31 |
C20H26O4 | C=C1C=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12 |
C26H28N4O3 | CC(C)CCNC(=O)C1=CC=C(N2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)C=C1 |
C18H28N4O4 | CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)NC2=CC=CC=C2)CC1 |
C14H14N4O3 | O=C1CC[C@@H](C2=NC(CNC(=O)C3=CC=CC=C3)=NO2)N1 |
C38H53NO2 | NCC[C@@H]1[C@@H](CC(=O)O)[C@@H](CC2=CC=CC=C2)C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)CCC1=CC=CC=C1 |
C31H48O2 | CO[C@H](C=C(C)C)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C |
C62H99N11O24 | C/C=C1\NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCC)C(C)O)C(C)OC(=O)[C@H](CCC(N)=O)NC(=O)C(C(C)OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O |
C45H55NO14 | CC[C@@H](C)C(=O)N[C@@H](C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C |
C38H48ClN5O4 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCCN2CCN(CC3=CC=CC=C3)CC2)C(=O)[C@@H]2[C@H](C(=O)NC3=CC=C(Cl)C=C3)[C@@H]3C=C[C@]21O3 |
C22H32O5 | CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C(=O)C[C@]34C[C@H]5C[C@H](O[C@]5(C)C3)[C@H]42)C1(C)C |
C15H22O3 | C=C1C(=O)O[C@@H]2C[C@H](C)C(/C=C/C(C)O)CC[C@H]12 |
C10H13BrO6 | COC1=C(OC)[C@H]([C@H](CBr)OC(C)=O)OC1=O |
C33H45NO17 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1C2=CC(O)=C(O)C=C2CCN1C(C)=O |
C20H32O3 | C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@H]4CC[C@]3([C@@H]2O)[C@H]1O |
C19H28O | CC(=O)C[C@H](C)CCCCCC/C=C/C1=CC=CC=C1 |
C40H28O26 | O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]2O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C3OC(=O)C2=CC(O)=C(O)C3=C2[C@H]1C(=O)O3 |
C9H14N4O3 | C[C@H](O)C(O)[C@@H]1CNC2=C(N1)C(=O)N=CN2 |
C18H18O6 | COC1=CC([C@@H]2OC3=C(OC)C=C(C(=O)O)C=C3[C@H]2C)=CC=C1O |
C63H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C46H40O24 | CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)C(OC2=C(OC(C)=O)C=C(OC(C)=O)C(C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)=C2OC(C)=O)=C1 |
C22H38O3 | CCO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1 |
C28H26N2O5 | COC1=C2C=C(C(=O)C3=CC=C(C)C(NC(=O)C4=CC=CC=C4)=C3)N(C)CCC2=CC2=C1OCO2 |
C26H28O14 | CC1O[C@@H](OC2=CC3=C(C(O)=C2O[C@@H]2OC[C@@H](O)[C@H](O)C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)[C@@H](O)[C@H]1O |
C25H36O | CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C |
C53H86O24 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H]6O[C@@H](OC[C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]6O)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]1O |
C19H20O3 | C=CCC1=CC=C(OC2=CC(CC=C)=CC(OC)=C2O)C=C1 |
C21H22N4O4S | O=C1NC2=CC=C(C3=CSC=C3)C=C2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12 |
C31H46O9 | COC1=CC(CC[C@H](O)C[C@H](CCC2=CC=C(O)C(O[C@H]3CCC[C@H](CCCO)C3)=C2)OCO)=CC(OC)=C1O |
C7H11N3O4 | NC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O |
C22H25N5O3 | OC1=CC=CC=C1CN1CCC[C@H]1C1=NC(C2=CC=C(N3CCOCC3)N=C2)=NO1 |
C36H42O6 | CCCCC[C@H]1C(=O)C[C@H](C2=CC=C(O)C(OC)=C2)[C@@H](CC2=CC=CC=C2)C#CC[C@@H](CC2=CC=C(O)C(O)=C2)[C@H]1O |
C26H40O3 | C[C@H](CC(=O)O)[C@]1(C)CC=C2C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C |
C27H25N7O5 | COC1=C2OCOC2=CC2=C1[C@H](C1=NN=NN1C1=CC=C(C(=O)N/N=C/C3=CC=CC=C3O)C=C1)N(C)CC2 |
C22H36O3 | CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1 |
C23H26O6 | C=C(C)[C@@H]1CC2=C(O1)C(C)=C(OC)C1=C2OC[C@H](C2=CC=C(O)C(O)=C2OC)C1 |
C35H64O8 | CCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@H](O)CC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)CC2=C[C@@H](C)OC2=O)O1 |
C27H30O16 | C[C@@H]1O[C@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C(O)=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C48H92O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C |
C39H68N6O9 | CCCCCCCCCCCC(=O)C(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)O |
C45H84O5 | CCCCCCC=CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC |
C6H10O6 | COC(=O)[C@H](O)[C@@H](O)C(=O)OC |
C28H50O12S3 | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C |
C28H38O8 | C[C@@H]1[C@@H]([C@@H]2O[C@H](O)[C@@]3(C)O[C@@]23C)O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@]1(O)[C@]32C |
C7H10O2 | CCC1=C(O)C(=O)CC1 |
C13H21NO2 | CC1=CC(=O)O[C@@H](C[C@@H]2CCCCN2C)C1 |
C34H36O15 | C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@@H](COC(=O)/C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@@H]2C[C@@H]1OC(=O)/C=C\C1=CC=C(O)C=C1 |
C25H30N2O5 | CCN1CCN(CCOC2=CC=C3C(=O)C(C4=CC=C(OC)C(OC)=C4)=COC3=C2)CC1 |
C30H31Cl2N3O4 | C[C@]12C=C[C@]3(O1)[C@@H](C(=O)N(CC1=CC=CC=C1)[C@@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)NC1=CC=C(Cl)C(Cl)=C1 |
C16H16N2O2 | CCC1=CC=C(C(=O)NNC(=O)C2=CC=CC=C2)C=C1 |
C26H37N3O3 | CC1=C(C(=O)NCCN2CCN(C3=CC=CC(C)=C3C)CC2)C2(CCCCCC2)OC1=O |
C14H20O6 | C/C=C/C(=O)O[C@@H]1CC(=O)CCC[C@H](O)C(=O)O[C@@H]1C |
C14H15N3O3 | O=C1NCC(=O)N2CCN(C(=O)C3=CC=CC=C3)C[C@H]12 |
C14H18N2O5 | N[C@H](CCC(=O)N[C@@H](CC(=O)O)C1=CC=CC=C1)C(=O)O |
C22H28N4O3S | CC1=NC(C2=CC=CS2)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)=N1 |
C15H20O2 | CC1=C2C/C=C(\C)CC/C=C(/C)C[C@@H]2OC1=O |
C23H28N2O2S | CSC1=CC=C(C2=C3[C@@H]4C[C@@H](CN(C5CCOCC5)C4)CN3C(=O)C=C2)C=C1 |
C21H28O3 | CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)C2=CC(O)=C(C(C)C)C=C21 |
C42H44N2O13 | CC(=O)OC1=CC(CO)=C2C(=O)C3=C(O)C(CC4=CC=CC(C(N)N)=C4)=C(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)C=C3C(=O)C2=C1/C=C/C1=CC=CC(CCCO)=C1 |
C50H54N4O7 | CNC[C@@H]1OC2=C(O)C=C3CC#CC4=NC(N)=CC=C4C[C@@H]4CC[C@@]5(CC6=CC(O)=CC(OC)=C6C6=C5C5=C(C=C6)[C@H](COC(C)=O)[C@H](O5)C3=C2C=C[C@@H]1NC1CCCC1)C4 |
C15H17NO5 | CC1=CC2=C(CC(C)(C)C2)C2=C1[C@H](CO[N+](=O)[O-])OC2=O |
C21H29ClO3 | CC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C10H16 | C=C(C)C1=CC[C@H](C)CC1 |
C18H21ClN2O4 | CCOC(=O)N1CCN(CC2=CC(=O)OC3=CC(C)=C(Cl)C=C23)CC1 |
C45H86O6 | CC(C)CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C20H20N2O3 | COC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)[C@H](C2=CC=CC=C2OC)N1 |
C62H114O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |