formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C11H12O4 | CC(=O)OC1=CC=C(OC(C)=O)C(C)=C1 |
C23H27N5O3 | CCOC(=O)NC1=CC2=C(C=C1)N(C)C(CN1C[C@@H]3C[C@H](C1)C1=CC=CC(=O)N1C3)=N2 |
C14H14O2 | C=C(C)[C@@H]1CCC2=CC=CC3=C2[C@H]1OC3=O |
C28H36O9 | C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O |
C7H7N5 | CN(C#N)C1=C(C#N)N(C)C=N1 |
C20H26O8 | CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45 |
C29H46O2 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]4(C)CC[C@@H]32)C1 |
C34H36N2O5 | CC1=C(C2=CC=CC=C2)C2=CC3=C(OC(=O)C(CCC(=O)N4C[C@H]5C[C@@H](C4)C4CCCC(=O)N4C5)=C3C)C(C)=C2O1 |
C30H41NO9S | CSCCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)O |
C32H53BrOS | CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](SC(=O)[C@H](Br)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C17H16O3 | CCC(=O)[C@H](OC1=CC=CC=C1)C(=O)C1=CC=CC=C1 |
C19H23N3O3 | CC(C)C1=CC=C(N2C(=O)N[C@@H]3CCN(C(=O)C4CC4)[C@@H]3C2=O)C=C1 |
C18H36O2.Al.2H2O | CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O |
C61H100O6 | 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)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C13H10N4O5 | O=C(NC1=CC=CC=C1)NC1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1 |
C15H26N | C[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 |
C26H27N5O5 | COC1=CC=C(C2=CN3C4=C(N=C3N2CCC2=CC=C(OC)C(OC)=C2)N(C)C(=O)N(C)C4=O)C=C1 |
C59H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC |
C34H48O8 | C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC(=O)/C=C\C=C/CCCCC)[C@@]23C(=C[C@@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O |
C24H35N5O3 | COC1=CC(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCC4)C[C@H]2C(=O)N3)=CC=N1 |
C19H25N3O4 | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N2C1=NC1=C(O)C=C(OC)C=C1C2=O |
C9H10N4O3 | CC(=O)CCN1C(=O)NC2=C1N=CNC2=O |
C57H110O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C25H32O9 | OC[C@H]1O[C@@H](O[C@H]2CCC3=CC(=C(O)C=C3)C3=C(O)C=CC(=C3)CC[C@H](O)C2)[C@H](O)[C@@H](O)[C@@H]1O |
C21H33NO2 | CC1(C)[C@@]2(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CC[C@]1(C)C(=O)C2 |
C23H25NO4 | CCCC(=O)N[C@@H](C1=CC=C(OC)C(OC)=C1)C1=C(O)C=CC2=CC=CC=C12 |
C58H75N3O8 | CC[C@H]1C[C@@H]2C=C[C@H]1C[C@H](O)CC1(CCCC1)CN/C(N)=N/CC[C@H]1[C@H](CO)CC[C@H]3CC#COC4=CC=C(C=C4O[C@H]31)[C@@H]1OC3=CC(OC)=C4C5=CC(CC(C)C)=C(O)C=C5C[C@H]2C4=C3C[C@H]1O |
C19H26BrN5O | O=C(CCC1=NC2=CC(Br)=CN=C2N1)NC[C@@H]1CCCN2CCCCC12 |
C54H98O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C30H46O5 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@@]34C[C@]3(C=C[C@@H]3[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]34C)[C@@H]2[C@]1(C)O |
C31H39NO4 | CC1=CC=C(N2C(=O)[C@@H]3[C@@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@]5(C=C4C(C)C)[C@@H]3C2=O)C=C1 |
C17H19NO6S | CSCC[C@H](NC(=O)COC1=CC=C2C(C)=CC(=O)OC2=C1)C(=O)O |
C15H18O4 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(O)CC=C(C)[C@@H]21 |
C30H29NO7 | COC1=CC=C2C(=C1)C(=O)OC1=CC(OC(=O)[C@H]3CC[C@@H](CNC(=O)OCC4=CC=CC=C4)CC3)=CC=C12 |
C22H22O12 | COC1=CC(C2=C(O[C@@H]3OC[C@@H](O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(OC)=C1O |
C19H32O2 | COC(=O)/C=C(\C)CC[C@@H]1CCC[C@H]2[C@H](C)CCC[C@]12C |
C51H82O24 | CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[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](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 |
C26H28O14 | O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(O)=C([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)C(O)=C12 |
C22H32O5 | C=C(C)[C@H]1C[C@@]2(C)[C@H](C(=O)[C@@H]1OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)CC[C@@H]2C |
C17H26N2O | CCCN(CCC)CCC1=CNC2=CC=C(OC)C=C12 |
C16H17NO4 | C=CC(C)(C)CC(=O)C1=C(C)C=C(O)C2=C1C(=O)NC2=O |
C16H10O6 | COC1=CC=C2C(=C1O)OC(=O)C1=C2OC2=CC(O)=CC=C21 |
C30H49NO3 | C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=C(CN(CCCC)CCCC)OC=C1 |
C22H25N5O2 | O=C(CCCNC(=O)N1CCC2=C(C1)NC1=CC=CC=C21)NCC1=CC=CC=N1 |
C55H96O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC |
C8H7N3O3 | NC1=C(C=O)C=C(C=O)C(N)=C1N=O |
C38H58O12 | CC[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)C(OC)=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@@H]1C |
C57H117N17O2 | NCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCNCCCN[C@H]1CCCN2C1=C(C[C@H](N)C(=O)O)C1=CC=CC=C12 |
C15H26O6 | CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1 |
C30H39ClN4O5 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@@H]4C(=O)NC2CCCCC2)C=C1Cl |
C21H23NO4 | COC(=O)C1=C(O)C2=C(CC(C)(C)CC2=O)N2CCC3=CC=CC=C3[C@H]12 |
C19H24N4 | CC1=NC(C2=CC=CC=C2)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CN)=N1 |
C8H7NS | CC1=CC=C2C=CSC2=N1 |
C10H18O3 | C/C=C/C=C/[C@H](O)C[C@@H](O)CCO |
C22H27N3O5S | CCCS(=O)(=O)NC1=CC=C2[C@@H]3C[C@@H](CN(C(=O)C4=CC=C(OC)C=C4)C3)CN2C1=O |
C27H32O3 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](/C=C/C1=CC=CC=C1)C(=O)C1=CC=CC=C1 |
C19H20O5 | C[C@@H]1C[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](C1=COC=C1)OC2=O |
C55H36O31 | O=C1OC[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@H]([C@H]5OC(=O)[C@@H]6C(=C(O)C(=O)[C@]67OC6=C8C[C@H](O)[C@@H](C9=CC(O)=C(O)C(O)=C9)OC8=CC(O)=C6[C@H]57)C4=C(O)C(O)=C3O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
C21H28O6 | COC(=O)[C@]12CCC[C@@]3([C@@H]4[C@@H](CC[C@@H]13)[C@@H](C)C1=C(OC=C1)[C@@H]4O)[C@@H](O)OC2 |
C14H8O5 | O=C1C2=CC=CC=C2OC2=C(O)C3=C(C=C12)OCO3 |
C18H16O4 | O=C(O)[C@H]1[C@H](C(=O)O)[C@@H](C2=CC=CC=C2)[C@@H]1C1=CC=CC=C1 |
C22H23NO6 | COCCCN1C(=O)C(O)=C(C(=O)C2=CC=C(OC)C=C2)[C@@H]1C1=CC=CC(O)=C1 |
C22H22O10 | COC1=CC=C(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1 |
C17H16N4O2S | COC1=CC=C(C2=NN=C3S[C@@H](C4=CC=CC=C4OC)NN32)C=C1 |
C29H40O9 | CC1=C(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)CCOC1=O |
C30H26N4O4 | C=CCNC(=O)C1=CC=CC=C1N1C(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)C(C3=CC=CC(OC)=C3)N2C1=O |
C38H56N4O8 | C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=COC(=O)C=C3)C[C@H]3O[C@]132 |
C11H12O3 | CC1=CC(O)=C2C(=O)CC[C@@H](O)C2=C1 |
C38H40O17 | COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O |
C33H54O13 | C=C[C@@]1(C)CC[C@@]2(C)C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@@]32C)C1 |
C20H21NO6 | COC1=C(O)C(O)=CC2=C1C1=CC=C(OC)C(=O)C=C1[C@@H](NC(C)=O)CC2 |
C9H13NO2 | CC(=O)C1=C(C)NC(=O)C[C@H]1C |
C26H34O12 | COC1=CC(C[C@@]2(O)CO[C@H](C3=CC=C(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)C(OC)=C3)[C@H]2CO)=CC=C1O |
C22H24O10 | COC1=CC(O[C@@H]2OC(CO)[C@H](OC)[C@H](O)[C@@H]2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 |
C20H12N2O6 | O=C(C1=CC=CC=C1)C1=CC(C(=O)C2=CC=CC=C2)=C([N+](=O)[O-])C=C1[N+](=O)[O-] |
C18H15NO3 | COC1=CC=C(C2=CC(C(=O)O)=C3C=C(C)C=CC3=N2)C=C1 |
C50H96O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C27H38O5 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3C4=CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C |
C17H16O6 | COC1=CC(OC)=C2C(=O)[C@H](O)[C@@H](C3=CC=C(O)C=C3)OC2=C1 |
C6H10O4 | O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2O |
C66H102O32 | CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C |
C12H20O3 | CCC[C@@H]1C[C@@H](O)/C=C\CCCC(=O)O1 |
C20H34O2 | CC(C)[C@@H]1C=C2[C@H](O)C[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 |
C20H28O4 | C=C1C(=O)O[C@@H]2C/C(COC(=O)CC(C)C)=C\C=C/[C@@H](C)CC[C@@H]12 |
C18H22N4O4 | CC(=O)N1CCCN(C(=O)C2=C([C@H](C)O)ON=C2C2=CC=CN=C2)CC1 |
C18H20N6O | C1=CN(C2=CC=C(C3=NOC([C@@H]4CCCN4C4CCC4)=N3)C=N2)C=N1 |
C48H72N2O12S | CNC(=O)O[C@@H](CC(C)C)C1=NC([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)=CS1 |
C11H19NO | CCCCCC(=O)CCCCC#N |
C7H13NO3 | O[C@@H]1[C@@H](O)[C@@H]2CC[C@@H](N2)[C@@H]1O |
C15H24O | C/C(=C/CC[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C)CO |
C37H63N5O7 | C/C1=C/[C@@H](C(C)(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CCC1 |
C51H82O23 | C[C@H](CC[C@@]1(O)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]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C21H22O6 | C/C=C(/C)C(=O)O[C@]1(C2=CC(=O)C3=C(O)C=CC(O)=C3C2=O)CCC1(C)C |
C18H23NO4.ClH | Cl.O=C(OC[C@H]1CCCN2CCCCC12)C1=CC=C2OCOC2=C1 |
C22H24N2O5 | COC(=O)[C@@H]1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]45C[C@@H]([C@H]2[C@H]5OC(C)=O)[N@@+]3([O-])[C@H]1C |
C37H55N5O15 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O[C@H](CO)NC)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)[O-])=C1/N=C(\N)NCCCO |
C20H26O4 | C=C1CC(=O)/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12 |
C25H33N3O6S | C[C@@H]1CCC2=CC(OCN=C(N)N)=CC=C2[C@H]1C[C@H](C/C=C/[C@@H](O)C1=CC=C(O)C=C1)S(=O)(=O)O |
C26H37NO6 | C[C@H](C[C@H](C)[C@H](O)CC(=O)C1=CC=C(N)C=C1)[C@@H](O)[C@@H](C)/C=C/C=C/C=C/[C@@H](O)CC(=O)O |
C31H39N3O8 | COC1=CC2=C(C3=CC=C(NCCCC(=O)N4CCC(C(=O)O)CC4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
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