formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C10H10O5 | O=C1C[C@@H](O)[C@H](O)C2=CC(O)=CC(O)=C12 |
C43H72NO8P | CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
C56H108O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C14H14N2O3 | CC(=O)N1C(=O)[C@@H]2CCCN2C(=O)C2=CC=CC=C21 |
C27H32N4O3 | COC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)[C@H]2C[C@H](NCCNC(C)=O)C[C@@H](C3=CC=CC=C3)N21 |
C13H12N4O4S | CNC1=NC(C(N)=O)=C(NC(=O)C2=CC=C3OCOC3=C2)S1 |
C15H22N2 | NCCCCCCCC1=CNC2=CC=CC=C12 |
C16H32O4 | CCCCCCCCCCCCC(=O)OC(CO)CO |
C41H48N4O12 | CNCC[C@]1(CC[C@@H]2CNC(=O)C2)OC2=C(C=C3C(=O)C=C(C)OC3=C2[N+]2=CC3=NC=CC3=C2)C[C@H]1OOC[C@@](O)(CC1=CC=C(O)C=C1)[C@@H](O)[C@H](O)[C@H](O)CO |
C20H32O4 | CCCCC/C=C\C[C@@H](O)/C=C/[C@H](O)[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1 |
C27H44O9S2.2Na | CC(C)=CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC=C4C[C@H](O)[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3CC[C@@]21C.[Na+].[Na+] |
C36H57N5O12 | C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3O)O[C@H](C)[C@@H]1C |
C19H34O | CCCCCCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CC |
C21H17N5O4S | COC(=O)C1=CC=CC=C1NC(=O)CSC1=NC2=C(N=CNC2=O)N1C1=CC=CC=C1 |
C15H24O3 | C=C1[C@H]2[C@H]3[C@@H](C(C)(C)O)CC[C@]1(C)[C@H]3CO[C@H]2O |
C9H19NO | C[C@H](O)C[C@@H]1CCCCN1C |
C32H40O9 | C/C=C(/C)C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@H]([C@@H](O)C(=O)OC)C1(C)C |
C17H12O5 | O=C(O)COC1=CC=C2C=C(C3=CC=CC=C3)C(=O)OC2=C1 |
C23H35NO5 | CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C/C1=CC(CCO)=C(O)C(OC)=C1 |
C39H63NO12 | C[C@@H]1CCC([C@H](C)[C@@H]2[C@@H](O)C[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)CC[C@]5(C)[C@H]4CC[C@@]23C)=NC1 |
C19H16N2O4 | CN(C)CC1=C(O)C=CC2=C1OC(=O)C(C1=NC3=CC=CC=C3O1)=C2 |
C13H14O10 | O=C(O)C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1 |
C25H25N5O | O=C(NC1=NC(C2=CC=CC=C2)=NC2=C(CC3=CC=CC=C3)C=NN12)C1CCCCC1 |
C18H20N6O2 | COC1=CC=C(CN2CCC[C@H]2C2=NC(C3=CN=CN=C3N)=NO2)C=C1 |
C29H42O9S | COCC1=C(C)C[C@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O |
C17H24ClN3S | CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1=CC=C(Cl)C=C1 |
C28H22O8 | CCCCCC1=CC2=CC=C3C(O)=C4C(=O)C5=C(O)C=C(O)C=C5C(=O)C4=CC3=C2C(O)=C1C(=O)O |
C27H46O5 | CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C |
C15H24 | C=C1CC[C@H]2[C@@H]1CC(C)(C)C[C@@H]1C[C@@]12C |
C40H58N8O8 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC1=O |
C30H40N2O4 | COC1=CC=C(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCC4=CC=CC=C4)[C@H](O)[C@H]3[C@@H]2C)C=C1 |
C19H20N2O5 | O=C(CNC(=O)OCC1=CC=CC=C1)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C54H104O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C25H28O12 | C=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[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 |
C15H22O4 | CCCCCCC1=CC(O)=C(C)C(OC(C)=O)=C1O |
C18H31NO3 | CCCCCC/C=C/C=C/C[C@H](OC(C)=O)[C@H](C)NC(C)=O |
C13H11NO4S | O=C(O)CCC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)S1 |
C15H13NO4 | COC1=C(C)C=C(O)C2=C1NC1=C(O)C=CC=C1C2=O |
C24H30O8 | CC(=O)OCC(C)C1=C(O)C(OC(C)=O)=C2C(=C1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C |
C22H28O6 | CCC[C@H](CC(=O)O)C1=C(O)C2=C(O[C@@H](C)[C@H](C)C2=O)C2=C1OC(C)(C)C=C2 |
C37H52N2O11 | CCN1C[C@]2(COC(=O)C3=CC=CC=C3NC(=O)CCC(=O)O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14 |
C27H45N6O9.Fe | O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN1.[Fe+3] |
C60H88N2O23 | CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)C2=C(O)C3=C(C(=O)C4=C(O)C=CC(O)=C4C3=O)C(O)=C2[C@@H]1O[C@@H]1C[C@@H](N(C)C)[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@@H](C)O1 |
C20H21N5O2 | CN1C[C@@H](NC(=O)C2=CC=NC=C2)C[C@H]1C1=NC(CC2=CC=CC=C2)=NO1 |
C10H15N4O9P | NC(=O)C1=C(NC=O)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O |
C26H32O6 | C=C1C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COC1=CC=C2C=CC(=O)OC2=C1 |
C19H17NO5 | CC(=O)N1[C@@H](C2=CC=CC=C2)CC(=O)O[C@@H]1C1=CC=C2OCOC2=C1 |
C19H32O3 | CCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@@H](O)C1 |
C27H34N2O2 | CC1=CC(NC(=O)CCC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=C2C=CC=CC2=N1 |
C15H20O4 | CCCC(=O)C1=C(O)C=C(O)C(CC=C(C)C)=C1O |
C20H30O | CC(C)C1=CC=C2C(=C1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C |
C24H17NO6 | COC1=CC=C(C2=COC3=C4C(=CC(O)=C3C2=O)OC(=O)C[C@H]4C2=CC=NC=C2)C=C1 |
C29H32N4O3 | O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2=CC=C(C3=CC=CC=C3)C=C2)=N1)C1CCCCC1 |
C22H21N3O4 | C[C@H](O)[C@@H]1N[C@]2(C(=O)NC3=CC=CC=C32)[C@@H]2C(=O)N(CC3=CC=CC=C3)C(=O)[C@H]12 |
C31H48O4 | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC(=O)[C@@]45C[C@@]35CC[C@]12C)C(C)C |
C18H33NO2 | CCCC[C@@H](CC)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12 |
C20H16N2O2 | O=C(NC1=CC=CC=C1NC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
C15H24O | CC(C)C1=C[C@H]2[C@@H]3CC[C@@]2(C)O[C@]3(C)CC1 |
C30H22ClN3O4 | O=C(C1=CC2=CC=CC=C2O1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)NC3=CC=C(Cl)C=C32)[C@@]12C(=O)NC1=CC=CC=C12 |
C34H22O9 | CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1O[C@@]3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=C(O)C=C4O3)=CC(O)=C12 |
C32H34N4O5 | CCC1=CC=C(N2C(=O)N=C(O)[C@](CC3=CC=C(OC)C=C3)(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C2=O)C=C1 |
C22H25N3O4S | CCOC(=O)NC1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1 |
C42H58N4O6 | CNC[C@@]1(OC2=CC3=CC(=C2O)/N=C(/NC)NC#CC[C@H]2CCC[C@@]2(CC2=CC=C(O)C(OC)=C2)C(=O)/C=C/[C@H](C(C)C)C3)CC[C@H](CCOC)C1 |
C22H31NO4 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4C[C@@H](O)[C@](O)(C#N)[C@@]4(C)CC[C@@H]32)C1 |
C31H52N4O7 | C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H](C(O)C(N)=O)C(=O)O[C@@H](C(C)CCCCCCCCCCCCC)[C@H](C)C(=O)N1 |
C27H32O13 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(OC)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12 |
C35H43ClN2O8 | CC[C@H](C)[C@@H]1OC(=O)[C@H](C)CNC(=O)[C@@H](CC2=CC=C(OC)C(Cl)=C2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)OC1=O |
C30H44O7 | C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O |
C24H32O7 | CC(=O)O[C@@H]1[C@H]2C[C@@]3(OC2(C)C)[C@H](C)CC[C@@H](O)[C@]3(CO)[C@H]1OC(=O)C1=CC=CC=C1 |
C20H18O9 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](C(=O)O)[C@](O)(CC1=CC=CC=C1)C(=O)O |
C44H84O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C |
C21H24O7 | CC(=O)O/C=C/C(=C\OC(C)=O)[C@H](C/C=C(\C)C#C/C=C(\C)C=O)OC(C)=O |
C21H27N5O3 | CO[C@H]1CC[C@H](N2C(=O)CNC3=NC=C(C4=CC=C(C(C)(C)O)N=C4)N=C32)CC1 |
C21H33NO2 | C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C20H22N4O10S | CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O[C@H](C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)C1=CC=CO1 |
C27H30O16 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1 |
C24H38O11 | CC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CCC1(C)C |
C17H22O5 | CC(=O)OC/C=C(/C)C(=O)O[C@H]1C=C(C=O)C(C)(C)C=C1C |
C41H58O6 | C=C(C)[C@@H]1CC[C@]2(COC(=O)C3=CC=CC=C3C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C20H22O10 | COC1=CC2=C(OC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C32)C(OC)=C1O |
C25H36O7 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 |
C59H100O5 | 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\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC |
C20H30O2 | CC1=CCC[C@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@]12C |
C37H61NO5 | C=C(/C=C/C=C(/[C@H](O)CCCCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)CCC=C(C)C |
C43H61NO12S2 | CCOC(=O)CCC1=C2O[C@@H]3O[C@@](CO)(CSS[C@@H]4[C@H](C[C@@H](C(C)C)CC45CCCC5)NCCOC2=C2OC=CC2=C1)C1(O)C[C@@H]2C=C[C@@H](O)[C@H](CO)[C@H]2C3(O)[C@H]1O |
C21H16BrNO5 | CCOC(=O)[C@@H]1C(=N)OC2=C(C(=O)OC3=CC=CC=C23)[C@H]1C1=CC=C(Br)C=C1 |
C15H22O3 | CC1=CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1CC[C@@]2(C)O |
C11H16O6S | C[C@@H]1CCC(=O)/C=C\[C@@H](OS(C)(=O)=O)CC(=O)O1 |
C20H44N2 | CCCCCCCCCCCCCCC[C@H](N)[C@H](N)CCC |
C40H60N8O11 | CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O |
C25H22ClN3O7 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC=C2C(=C1)N=C(O)C(=O)N2C)C[C@H]3C |
C12H16N2O6 | CC1=CC=C([N+](=O)[O-])C=C1N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O |
C21H35N3O2 | CC1=C[C@@H](CN2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1CC1=NN=C(C)O1 |
C67H130O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C18H24N2 | CC[C@@H]1CN2CC[C@]34C5=CC=CC=C5N[C@H]3C[C@H]1C[C@H]24 |
C17H15NO5 | COC(=O)C1=C(N)OC2=C(C(=O)OC(C)=C2)[C@@H]1C1=CC=CC=C1 |
C12H18 | CC1=C2C=CCC[C@]2(C)CCC1 |
C11H12O5 | C=C1O[C@@H]2CC(=O)[C@@H](O)[C@@]23[C@@H](C)C(=O)O[C@@H]13 |
C20H28N4O3S | C=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(C3=CC=C(N(C)C)C=C3)[C@@H]21 |
C15H20O2 | CC1(C)C2=C(C[C@H]3C=C(CO)CC[C@H]31)OC=C2 |
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