formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C32H32N4O4 | COC1=CC=CC=C1CNC(=O)[C@@H](NC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2C3=CC=CC=C3C(=O)N21)C(C)C |
C19H23NO3.C8H8O3 | CCOC1=CC2=C(C=C1OC)CCN[C@H]2CC1=CC=C(O)C=C1.O=C(O)[C@H](O)C1=CC=CC=C1 |
C17H32O2 | CC(=O)OC1CCCCCCCCCCCCCC1 |
C25H35NO4 | CC1CC2(C)OC3=CC=CC=C3C3OCC1(COC(=O)NC1CCCCC1)[C@@H](C)C32 |
C24H24O6 | CCC1=CC2=C(C=C1OC(C)=O)OC(C)=C(C1=CC=C3OCCCCOC3=C1)C2=O |
C81H158O17P2 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C24H21N3O3 | COC1=CC=C(CNC(=O)C2=CC=C(C3=NC4=CC=CC=C4N(C)C3=O)C=C2)C=C1 |
C20H31BrO3 | CC(C)[C@@H]1CC[C@H](O)[C@H]2[C@H]3[C@@](C)(C=CC(=O)[C@]3(C)O)CC[C@@]21CBr |
C57H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC |
C35H34N2O7 | COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1NCCC3=CC(O)=C4OC5=C6C(=CC(OC)=C5OC4=C31)CC[N@+](C)([O-])[C@H]6C2 |
C21H22O6S | CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)C3=CC=CC=C3)C3[C@H](OC(=O)[C@H]3C)C12 |
C18H26N4O4 | CC1=CC(C(=O)N[C@@H]2CCC[C@@H](C(=O)NC3CC3)CC(=O)N(C)C2)=NO1 |
C25H21N3O5 | COC1=CC=CC(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CNC4=CC=C(OC)C=C34)=N2)=C1 |
C17H14O5 | COC1=CC(C2=CC(=O)C3=CC=CC=C3O2)=CC(O)=C1OC |
C67H116O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC |
C24H25NO3 | COC1=CC2=C(C=C1OC)CN(CC1=CC=CC(OC3=CC=CC=C3)=C1)CC2 |
C32H30O15 | COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=C(O)C(OC)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O |
C67H110O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C35H44O14 | COC(=O)[C@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(OC(C)=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)CC[C@@H]2[C@]13C |
C84H90N8O12 | COC(=O)C1=C2NC3=CC=CC=C3[C@@]23C(C2=[N+]4C[C@]5(C[C@@H]6C[C@]78CCO[C@H]7CCN7CC[C@@]9(C%10=CC=CC(O)=C%10N(C5)[C@@]69O)[C@@H]78)[C@@H]5OCC[C@@]56CC(C(=O)OC)=C5NC7=CC=CC=C7[C@]5(C2)[C@@H]46)=CN2C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(C9=CC=CC(O)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 |
C26H22ClNO6 | CC1=C(CC(=O)N2CCC(C(=O)O)CC2)C(=O)OC2=CC3=C(C=C12)C(C1=CC=C(Cl)C=C1)=CO3 |
C19H23N3O3 | COC1=CC=CC(C(=O)NC[C@@H](C2=CC=CN=C2)N2CCOCC2)=C1 |
C43H82O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC(C)C |
C57H104O6 | CCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC |
C7H15NO4 | C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C16H16O3 | COC1=CC=C2CC[C@@H](C3=CC=C(O)C=C3)OC2=C1 |
C17H14O6 | COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC)=C2C1=O |
C35H38O25 | O=C(O)CC(O)C(=O)OCC1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(OC4O[C@@H](COC(=O)CC(O)C(=O)O)[C@H](O)C(O)[C@@H]4O)C=C23)C(O)[C@@H](O)[C@@H]1O |
C17H10ClNO4 | O=C(O)C1=CC=CC=C1NC1=C(Cl)C(=O)C2=CC=CC=C2C1=O |
C31H41N3O8 | COC(=O)[C@H](CC1=CC=C(O)C([N+](=O)[O-])=C1)NC(=O)CON=C1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)CC1 |
C23H28O6 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C |
C17H10O7 | COC1=CC2=C(C=C1O)OC(=O)C1=C2OC2=CC3=C(C=C21)OCO3 |
C47H72O18 | CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 |
C16H13BrN2O3 | NC1=CC=CC(C(=O)C[C@@]2(O)C(=O)NC3=CC=C(Br)C=C32)=C1 |
C61H112O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C7H15NO2S | CCOC(=O)[C@@H](N)CCSC |
C22H19N5O4 | O=C(CC1=NNC(=O)C2=CC=CC=C12)NC1=CC=C2NC(=O)[C@@H]3CCCN3C(=O)C2=C1 |
C22H30N6O3 | CN(C)C(=O)COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=CC=CC=N1 |
C22H26O4 | COC1=CC(C)=C(CC[C@@]2(C)C=CC3=CC(O)=CC=C3O2)C(C)=C1CO |
C24H27NO6 | COC(=O)CCNC(=O)CCC1=C(C)C2=CC3=C(OC4=C3CCCC4)C(C)=C2OC1=O |
C26H38O5 | C=C1[C@H]2[C@@H](/C(=C\C)C(=O)[C@H]2OC(=O)[C@H](C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC |
C6H5N3O | C1=NC=C(C2=CN=CO2)N1 |
C20H26O7 | C=C1C(=O)O[C@@H]2C[C@@H](CO)C(=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
C25H18N2O4 | CC1=C(CC(=O)NC2=CC=CC=N2)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C55H80N8O10 | C=CC(C)(C)N1C=C([C@@H](O)[C@@H]2NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](OC)C3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)NC2=O)C2=CC=CC=C21 |
C53H102O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C29H26O14 | C/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]3[C@H]2O)C=C1 |
C18H13NO8 | COC1=CC2=CC([N+](=O)[O-])=C3C(C(=O)O)=CC4=C(OCO4)C3=C2C=C1OC |
C62H109N11O14 | CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)/C=C/[C@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)[N+](=O)[C@H](C)CN(C)C)[C@H](O)C(C)C |
C54H88O24 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@]6(C)C[C@@H](O)[C@H](O[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]5(C)[C@@]3(C)C[C@@H]4O)O[C@@H](CO[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 |
C25H30O8 | CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31[C@H](O)O[C@H]4C1=COC=C1)O2 |
C54H91N3O17 | C/C1=C/C=C\[C@@H](C)[C@@H]([C@H](C)CCC/C=C/CCCN=C(N)N)OC(=O)/C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)C[C@@H]1O)C[C@H](O)[C@@H]2O |
C61H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
C18H19NO2 | O=C(O)[C@H]1CN[C@H](C2=CC=CC=C2)C[C@H]1C1=CC=CC=C1 |
C27H45NO2 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](N)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C |
C63H96O6 | 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)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC |
C35H48O17 | O=C(CCC1=CC=C(O)C=C1)C[C@@H](CCC1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1OC[C@@](O)(CO)[C@@H]1O |
C22H26N2O4 | C/C=C1/CN2[C@@H]3C[C@@]45C6=CC=CC=C6N(COC)[C@]4(O3)[C@@H]2C[C@H]1[C@H]5C(=O)OC |
C59H100O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C22H27N7O | CC1=NN2C(=C1)N(CC1=CC=NC=C1)C(=O)CC21CCN(CC2=CC=NN2C)CC1 |
C20H24N4O5 | COCCOC1=CC=NC(C2=NOC([C@@H]3CCCN3CC3=CC=C(CO)O3)=N2)=C1 |
C30H38N2O5 | C[C@]12C=C/C(=N\OCC(=O)NC(C(=O)O)C3=CC=CC=C3)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O |
C24H28O8 | C[C@H]1O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(CC(=O)[C@]4(C)[C@H](C1=O)[C@H]23)C(C)(C)OC(=O)C5 |
C21H26O2 | C=CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C |
C41H64O14 | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H](CC[C@]5(C)[C@@H]6[C@H](C[C@@H]45)O[C@]4(CC[C@@H](C)CO4)[C@H]6C)[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O |
C27H16O12 | CC(=O)C1=CC2=C(OC3=CC(O)=C(O)C=C3C2=O)C(C(C)=O)=C1C1=COC2=CC(O)=C(O)C(C(=O)O)=C2C1=O |
C10H12O | C=C(C)CC1=CC=C(O)C=C1 |
C22H13ClO4 | O=C(OC1=CC=C2C(=O)C(C3=CC=C(Cl)C=C3)=COC2=C1)C1=CC=CC=C1 |
C27H27Cl2N3O4S | O=C(NC1=CC(Cl)=CC(Cl)=C1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CC1=CC=CS1)[C@@H]3C(=O)NC1CCCCC1 |
C24H23NO9 | COC(=O)C1=CC=C(OC2=COC3=CC(OC(=O)CNC(=O)OC(C)(C)C)=CC=C3C2=O)C=C1 |
C20H32O5 | C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC=C1[C@H](O)C3C[C@@]12CC[C@]3(O)CO |
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 |
C61H118O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C30H48O2 | C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 |
C30H46O | C=C1CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5=CC[C@]43C)[C@H]2[C@@H]1C |
C26H36O4S | CC1=CC=C(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)C=C1 |
C21H25NO4 | COC1=CC=CC=C1CC(=O)C1=CC=C(O)C(CN2CCCCC2)=C1O |
C32H42N4O9 | CC[C@H](C)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CNC(=O)CCC1=C(C)C2=CC3=C(C=C2OC1=O)OC(C)=C3C)C(C)C)C(=O)O |
C14H12BrNO2 | O=C1C2=C(CCCC2)C(=O)N1C1=CC=C(Br)C=C1 |
C20H30O3 | C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CCC1=COC=C1 |
C16H17NO2 | COC1=CC=C(C(=O)NCCC2=CC=CC=C2)C=C1 |
C45H58N8O9 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2=COC(=N2)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)C2=C(C)OC1=N2 |
C78H128O33 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](OC(=O)CCCCCCC(=O)CCCCCCCCO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C44H85O10P | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO |
C35H38O4 | COC1=CC(C[C@H](C(=O)/C=C/CCC[C@H](C)CCC2=CC=CC=C2)C2=CC=C3C=CC(O)=CC3=C2)=CC=C1O |
C37H56O11S | CCC[C@@H](CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[C@@H](CCC)CCCCCCCC1=CC(O)=CC(OS(=O)(=O)O)=C1)OC(C)=O |
C22H24N2O2 | COC1=CC=CC=C1/C=C/[C@@]12N=C(O)CCN1C1=CC=CC=C1C2(C)C |
C34H53ClN6O12S | CC(C)[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)OS(=O)(=O)O)C(=O)N1[C@@H]2C[C@H](Cl)CC[C@@H]2C[C@H]1C(=O)NCCCCNC(=N)N |
C23H20N2O3 | COC1=CC=C(C2=C(C3=CC=CC=C3)NC(C3=CC=C(OC)C(O)=C3)=N2)C=C1 |
C30H40O17 | CC(=O)C1=CC(CO[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)=C2C=CC=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C2=C1O |
C25H26N2OS | CSC1=CC=C(C2=CC=C3[C@@H]4C[C@@H](CN(CC5=CC=CC=C5)C4)CN3C2=O)C=C1 |
C25H24O9 | CC1OC(C2=CC=C3C(=O)C4=C5C(=O)C[C@](C)(O)CC5=C(O)C=C4C(=O)C3=C2O)CC(O)C1O |
C30H26O10 | OC1=CC=C([C@H]2C3=CC([C@H]4OC5=CC(O)=CC=C5C[C@@H]4O)=CC(O)=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@H]2O)C(O)=C1 |
C16H16N4O3 | O=C(O)[C@@H]1CC2=C(NC3=CC=C(O)C=C23)[C@@H](CC2=CNC=N2)N1 |
C56H108O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C37H48N2O10 | CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6C(=O)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 |
C25H22O3 | O=C1O[C@@H](CC2=CC=CC=C2)/C(=C/C2=CC=CC=C2)[C@@]1(O)CC1=CC=CC=C1 |
C30H39N3O4S | CSC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCC(C)CC2)[C@@H]4C(=O)NC2CCCCC2)=C1 |
C21H26O7 | C=CC[C@@]12CC(=O)[C@@H](O)[C@@](OC)([C@H](C3=CC(OC)=C4OCOC4=C3)[C@H]1C)[C@@H]2O |
C21H24O10 | CC(=O)O[C@H]1CC[C@H](C)O[C@@]12OC=C1C(=O)[C@@](C)(OC(C)=O)C(=O)C=C1[C@H]2OC(C)=O |
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