formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C24H23N3O4 | O=C(NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=NC=C2)C=C1)C1=CC=CC=C1 |
C27H30O10 | COC(=O)C=C[C@]12C(=O)OC(C)(C)C1CC(=O)[C@]1(C)C2[C@H](O)C[C@@]2(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@]321 |
C22H34O5 | COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C(=O)OC)=CC[C@H]1C(C)(C)CCC[C@@]12C |
C20H35NO16 | CC(=O)N[C@@H]1[C@H](O)[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)[C@@H](CO)O[C@H]1O |
C28H32O13 | COC1=CC([C@H]2C3=CC4=C(C=C3[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1OC |
C39H56O12 | CC(=O)O[C@@H]1[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)OC[C@H](OC(C)=O)[C@H]1O |
C20H25NO3 | COC1=CC2=C(C=C1OC)[C@@H](CC1=CC=C([O-])C=C1)[N+](C)(C)CC2 |
C16H32O2 | CCCCCCCCCC(=O)OCCCCCC |
C71H112O26 | COC1=C[C@@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(O)[C@H](C)O[C@H]3C[C@H]4OC[C@]5(C[C@@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]8C[C@H](OC)[C@H](O[C@H]9C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)O9)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)OO[C@@H]4[C@@H](C)O3)C2)C1=... |
C32H34O8 | COC1=CC=C(CCC2=CC(O)=CC(O)=C2C2=C(O)C=C(O)C=C2CCC2=CC=C(OC)C(OC)=C2)C=C1OC |
C15H26O | CC(C)[C@H]1CC[C@H](C)[C@@H]2CC[C@](C)(O)C=C21 |
C12H19N3O2 | C1=CN2C[C@H](CNC3CCOCC3)OCC2=N1 |
C21H22N2O6 | O=C(CCCCCC(=O)NOC(=O)C1=CC=CC=C1)NOC(=O)C1=CC=CC=C1 |
C30H48O8 | CC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC/C=C(\C)[C@@H]2C/C=C(\C)CC/C=C(/C)CC2)[C@H](O)[C@@H](O)[C@H]1OC(C)=O |
C21H20O10 | COC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@](O)(CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O |
C11H14S2 | CCC1=C(C)C2=C(S1)C(C)=C(C)S2 |
C39H40N2O7 | COC1=CC([C@H]2OC3=CC(OCCO)=C4C5=CC=C(O)C=C5C[C@H](CC[N+]5=CNC=C5)C4=C3C[C@H]2O)=CC(CCC2=CC=CC=C2)=C1O |
C22H25NO6S | CC1=C(C)C2=C(O1)C1=C(C=C2C)OC(=O)C(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)=C1C |
C22H34O5 | CCO[C@@H]1C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@]23CC[C@](C(C)C)(C=C12)OO3 |
C28H39NO8 | COC1=CC=C(CCNC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C=C1 |
C36H38O5 | C=C1[C@H]2[C@H](CO)C[C@]3(C(=O)CCC4=CC=CC(=C4)C[C@@H]4C5=CC6=CC(=CC=C6C=C5C=C[C@H]4O)C[C@]13C)[C@]2(O)OC |
C18H14O7 | COC1=CC(O)=C2C(=O)C(OC(C)=O)=C(C3=CC=C(O)C=C3)OC2=C1 |
C15H26O | C[C@H]1CC[C@@H]2C1=C[C@H](C(C)(C)O)CC[C@@H]2C |
C24H30ClNO6 | CC1=C(C)C2=CC(Cl)=C(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)C=C2OC1=O |
C26H35ClN2O3 | CC1=CC=C(Cl)C=C1N1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 |
C24H32O7 | COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)[C@@H](O)[C@@H](C)[C@@H](C)C2 |
C51H62N2O13 | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(OC(=O)C4CCCCC4)=C4C(=O)C(=C(NC5=CC=C(C)C=C5)C(=O)C4=C3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C |
C33H37N3O8 | CO[C@@]1(CO)CC(=O)[C@@]2(O)[C@@H](O1)[C@H]1C3=C(NC4=C5C=CC(C)(C)OC5=CC=C34)C(C)(C)[C@@H]3C[C@]45CCCN4C(=O)[C@]13N2C5=O |
C24H34O10 | CC(=O)OC[C@]1(CCC2=CC(O)OC2=O)[C@H](C)C[C@H](O)[C@]2(COC(C)=O)[C@@H]1CC[C@H](O)[C@]21CO1 |
C28H32O12 | C[C@@H]1C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](OC(=O)CC3=CC=C(O)C=C3)[C@H]2OC(=O)CC2=CC=C(O)C=C2)CC(=O)O1 |
C19H18N2O3 | COC1=CC2=C(C=CO2)C(OC)=C1C1=NN[C@H](C2=CC=CC=C2)C1 |
C14H14O4 | COC1=CC(C2=CC=CC=C2O)=CC(OC)=C1O |
C32H50O2 | CC(=O)O[C@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
C19H27N3O4 | NC(=O)COC1=CC=C(C(=O)N[C@@H]2CN(CC3CC3)CCC[C@H]2O)C=C1 |
C15H14O3 | C[C@H](C(=O)O)C1=CC=CC(OC2=CC=CC=C2)=C1 |
C15H22N4O2 | CC(C)(C)C1=COC([C@@H]2COCCN2CC2=CNC=N2)=N1 |
C20H18O11 | O=C1C(O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C36H54O9S2 | CC1(C)CCC[C@]2(C)O[C@H]3CC[C@](C)([C@@H]4CC[C@]5(C)[C@@H]4CC[C@]4(C)C6=C(OS(=O)(=O)O)C=CC(OS(=O)(=O)O)=C6C[C@@H]54)[C@]3(C)CC[C@@H]12 |
C19H18O7 | COC1=CC(C2=CC(=O)C3=CC=C(OC)C(OC)=C3O2)=CC(O)=C1OC |
C33H45N3O4 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H]2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1C |
C17H22N2O2 | CC1=CC2=C(C=C1C)C(CN1CCN(C)CC1)=CC(=O)O2 |
C10H16O5 | C/C(=C/C(=O)O)C[C@@H](C)[C@](C)(O)C(=O)O |
C14H14O6 | C[C@]1([C@H]2CCC(=O)O2)CC(=O)C2=C(O)C=C(O)C=C2O1 |
C38H61N7O9 | CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O |
C20H21N3O4S | C[C@H](C1=CC=CC=C1)N1C(=O)[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3)CCN2C1=O |
C54H84N6O6S2 | CNC(=N)N[C@@H]1CSSC[C@H]2C[C@@H](CC[C@H]1C)[C@H](CCCCC1=C(CO)C=C(CCC3=CC=C(O)C(OC[C@H](O)C4=CC5=C(CC6(CCCC6)[C@@H]6CCC[C@@H]6[C@H]5CNC[C@H](C)O)N4)=C3)O1)C[C@@H]2N |
C30H51BrO6 | CC1(C)C=CC[C@@]2(C)O[C@H]3CC[C@H]([C@@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@]3(C)CC[C@@H]2O1 |
C21H41NO3 | CCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](CO)COC |
C64H124O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C18H24O5 | CCO[C@H](CC1=C(OC)C=CC2=C1OC(=O)C=C2)CC(C)(C)O |
C16H24O5 | C=C1[C@@H](O)C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC(=O)O |
C28H35NO5S2 | CC[C@@H]1C=C[C@@]2(C3=CNC=C3)CSSC[C@H](C3=CC=C(O)C(OC)=C3)CC(=O)C[C@H](OC(C)=O)[C@H]2C1 |
C23H32ClNO5 | CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)C=C(Cl)C1=O |
C27H33N5O2 | COC1=CC=CC=C1C1=NN(C)C([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)NCC2=CC=CC=C2)=C1 |
C14H14O9 | O=C1C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=COC2=CC(O)=CC(O)=C12 |
C30H32ClN3O5 | COC1=CC=CC(CN2C(=O)[C@H]3[C@@H](C(=O)NC4=CC=CC(Cl)=C4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)=C1 |
C24H27N5O6S | COC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H]1CN(C(=O)C2=CC=CN=C2)CCN1S(C)(=O)=O |
C13H8O6 | O=C1OC2=CC(O)=C(O)C=C2C2=CC(O)=CC(O)=C12 |
C9H10O5 | CCOC(=O)C1=CC(O)=C(O)C(O)=C1 |
C15H13O6 | OC1=CC(O)=C2C[CH][C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1 |
C41H47NO17 | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@H](O)[C@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(C)=O)[C@]4(C)O |
C16H14O5 | O=C1C2=CC=C(O)C=C2OC[C@@H]1CC1=CC=C(O)C(O)=C1 |
C15H17Cl2N3O2 | C[C@H](O)[C@@H](CCC1=CC=CC(Cl)=C1Cl)N1C=NC(C(N)=O)=C1 |
C43H78N10O11 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O |
C65H120O5 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C17H22O5 | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)CC[C@@H]12 |
C18H19NO4 | COC1=CC=C([C@@H](CC(=O)O)NC(=O)C2=CC=C(C)C=C2)C=C1 |
C14H18N2O | CC1=CC=CC(N2O[C@H]3C=CC2CCCC3)=N1 |
C45H71N9O15S.Na | CC/C=C1/N=C([O-])/C=C/[C@H](C(C)C)OC(=O)C(C)(C)[C@H](C[C@H](/C=C/C=C/C/C=C\CCCC)OC)OC(=O)C/N=C(\O)[C@H](CNC(N)=O)/N=C(\O)C/N=C(\O)[C@@H](CCCNC(=O)NS(=O)(=O)O)/N=C/1O.[Na+] |
C27H40O5 | CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(\C)CC/C=C(/C)CC[C@@H](O)C(C)=CC[C@@H]12 |
C16H21N3O4S | CCCS(=O)(=O)N1CC[C@H]2NC(=O)N(CC3=CC=CC=C3)C(=O)[C@H]21 |
C12H20N4O3 | CC(=O)NC[C@H]1OC[C@@H](NCC2=NC=CN2C)[C@@H]1O |
C27H40N4O5 | CC1=CC=C(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)C=C1 |
C51H98O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C35H56O9 | C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H](O)[C@@]2(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@H]13 |
C77H83N3O9S.Na | C[C@H]1CCC2=CC3=CC=C2[C@H]1C[C@@H](S(=O)(=O)[O-])[C@H]1C=C2C[C@H](C[C@H]4C[C@@H](CO)CC#CC5=CC(O)=CC=C5[C@@H]2O4)[C@@H]1C1=CC=C(C=C1)[C@](N=C(N)N)([C@H]1CC[C@H]2CC[C@@H](C4=CC=C([C@@H](O)CC5=CC=CC6=CC=CC=C56)C=C4)C[C@@]2(O)[C@@H]1CC1=CC=CC=C1)O3.[Na+] |
C22H13N3O3 | O=C(NN1C2=C(C(=O)C3=CC=CC=C32)C2=CC=CC=C2C1=O)C1=CC=CN=C1 |
C13H9NO4S | CC1=NC(C2=COC3=C(O)C(O)=CC=C3C2=O)=CS1 |
C11H12O3 | O=C1CC[C@@H]([C@@H](O)C2=CC=CC=C2)O1 |
C7H8N2O | CNC(=O)C1=CC=CN=C1 |
C19H20O5 | C/C=C(\C)C(=O)OC(C)(C)[C@@H]1CC2=CC3=C(C=C2O1)OC(=O)C=C3 |
C30H44O6 | C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC(=O)C(=C)[C@@H]3CC[C@]4(C)CCC[C@@](C)(O)[C@@H]4C3)OC(C)=C2C1 |
C41H52N2O9 | C/C=C\C[C@@H](C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C([C@H]5C[C@@H](N(C)C)[C@H](O)[C@@H](C)O5)C=C([C@H]5C[C@@](C)(N(C)C)[C@H](O)[C@@H](C)O5)C(O)=C4C(=O)C3=C2O1 |
C27H43NO8 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC(C)=O)[C@H]23)[C@@H]14 |
C24H30O12 | C[C@@]1(OC(=O)/C=C/C2=CC=C(O)C=C2)CC(O)[C@@]2(O)C=COC(O[C@H]3OC(CO)C(O)C(O)C3O)[C@@H]12 |
C14H20O2 | C#CC#CC[C@@H](O)[C@H](O)CCCCCC=C |
C14H17NO2 | O=C1C2CCN(CC2)[C@H]1CC1=CC=CC=C1O |
C42H57N3O8 | C[C@@H]1[C@H]([C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4/C(=N\C[C@H](C)O)C(=O)[C@@]56CC#CC[C@@]23C[C@@H]2C=C[C@H](C3=CC=C(N)N=C3)C[C@@]5(C[C@H](O)[C@H](O)C6)[C@@H]24)OC[C@H]1C |
C17H26O8 | C[C@@H](O)CCCC1=CC(O)=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 |
C30H24N2O5 | CN1C(O)=C(C(=O)C[C@@H](NC2=CC=CC3=CC=CC=C23)C2=CC=C3OCOC3=C2)C(=O)C2=CC=CC=C21 |
C15H22N2O2 | O=C1C=CC[C@@H]2[C@H]3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@H]34 |
C19H30O5 | CC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H](OC(C)=O)C/C(C)=C/CC[C@@]2(C)O[C@@H]12 |
C15H24 | C=C1[C@H]2CC[C@H]3[C@@H]2[C@H](C(C)C)CC[C@@]13C |
C20H28O4 | C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC3=C(C[C@@]2(O)C1)OC=C3C |
C27H32O15 | COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=CC=CC(OC)=C3OC2=C1OC |
C47H78O16 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78OC[C@@]9(CCC(C)(C)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C61H118O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C |
C29H36O10 | CO[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(O)C(=O)O[C@@]4(C)[C@H]5C[C@@]6(C)C7C(=O)[C@@]3(OC[C@H]6C(=O)O5)O[C@]724)C1 |
C21H24O10 | O=C(C1=CC=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O)[C@H](O)CC1=CC=C(O)C=C1 |
C46H81NO17 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CCO)C[C@@H](C)C(O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC |
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