formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H24N2O2 | O=C1CCC[C@@H]2[C@H]3C[C@H](CN12)[C@@H]1C[C@@H](O)CCN1C3 |
C4H8N2O4 | COC(=O)NNC(=O)OC |
C23H19N7O2 | CC1=CC=CC(C2=NOC([C@@H]3CC4=C(CN3C(=O)NC3=CC=CC(C#N)=C3)N=CN4)=N2)=C1 |
C22H32O5 | C=C[C@@H]1O[C@]1(C)CC(C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC |
C20H18N4O2S | COC1=CC=CC(CSC2=NC3=C(N=CNC3=O)N2C2=CC=C(C)C=C2)=C1 |
C20H30O2 | CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)O[C@H](C3=COC=C3)C[C@H]21 |
C13H20N2O4 | CCOC(=O)C[C@H](C)C1=C(C)N(C)C(=O)N(C)C1=O |
C22H37N3O6 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 |
C23H40N2O4 | COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@H]2[C@@H]1C |
C15H16O5 | COC1=CC(C2=CC(O)=C(OC)C(OC)=C2)=CC=C1O |
C20H18N2O4 | O=C1[C@@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)N1C1=CC=C([N+](=O)[O-])C2=CC=CC=C12 |
C20H24N2O4 | COC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N@+](C)([O-])[C@H]3C1=C2NC2=CC=CC=C12 |
C19H24N4O7 | CCC(C)[C@H](NC(=O)N1CC(=O)NC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)O |
C28H29NO8 | CNC(=O)[C@H]1[C@@H](C2=CC=CC=C2)[C@]2(C3=CC=C(OC)C(O)=C3)OC3=CC(OC)=CC(OC)=C3[C@]2(O)[C@H]1O |
C58H112O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)C |
C28H38O5 | CC(C)C[C@H]1C2=C(O)C(C=O)=C(O)C(C=O)=C2O[C@]23CC[C@@]1(C)[C@H]2[C@@H]1[C@H](CC[C@@H]3C)C1(C)C |
C15H22O4 | C[C@H](CC[C@@H](O)C(C)(C)O)C1=CC=C(C(=O)O)C=C1 |
C20H32O4 | C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(CO)C(CO)=CCC[C@@H]21 |
C45H80O2 | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCC(CC)C(C)C)[C@@]4(C)CCC32)C1 |
C13H16O8 | O=C(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(O)C=C1 |
C24H37NO4 | CC[C@@]1(OC)CC[C@@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3)[C@H](C(=O)OC)C[C@@]42CN(C)C1 |
C19H19N3 | CC1=CC=C2[NH+]=C3C(=C(N)C2=C1)CCN3CC1=CC=CC=C1 |
C30H48O3 | CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C15H22O6 | C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]32O4 |
C19H25N3O4 | O=C(O)C1=CC=C(CN2CCN3C(=O)N(C4CCOCC4)C[C@H]3C2)C=C1 |
C20H32O8 | C[C@H](O)C[C@@H]1CC[C@@H](O)/C=C\C(=O)O[C@@H](C)C[C@@H](O)CC[C@@H](O)/C=C\C(=O)O1 |
C23H28O7 | CCCCCC1=CC(O)=CC(O)=C1OC1=CC(O)=CC2=C1C(=O)O[C@@]2(O)CCCC |
C29H48N2 | CC(C)=C1CCNC1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C |
C10H17NO2 | CCOC(=O)[C@H]1CC[C@H]2CCCN21 |
C22H21NO3 | O=C1C(C2=CC=CC=C2)=COC2=C3CN(C4CCCC4)COC3=CC=C12 |
C12H20O2 | CCCCCC/C=C\[C@H]1CCC(=O)O1 |
C13H16O5 | C=C1OC(=O)[C@]2([C@H](/C=C/C)C=C[C@@H](O)[C@@H]2O)[C@H]1O |
C23H24O12 | COC1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C2C(=O)C(OC)=C(C3=CC=C(O)C(O)=C3)OC2=C1 |
C16H22N4O3S | CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CC3=CC=CS3)C(=O)N2C1 |
C63H122O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C25H29N5O3 | COC1=CC=CC=C1CNC(=O)[C@H]1C[N@@]2CC[C@@H]1C[C@@H]2CN1C=C(C2=CC=CC(O)=C2)N=N1 |
C26H37BrO6 | CC/C=C\C[C@@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)OCC(=O)C1=CC=C(Br)C=C1 |
C16H33NO2 | CCCCCCCCCCCC(=O)NCC(C)(C)O |
C21H20O5 | COC1=CC=C(C2=CC(O)=C(C3=CC=C(OC)C=C3)C(OC)=C2O)C=C1 |
C15H18N2O7 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N1C(=O)OC2=CC=CC=C21 |
C29H45NO3 | CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 |
C26H36N4O3S | COC1=CC=C(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(C3=CC=CC=C3)CC2)C=C1 |
C22H26N2O4 | C/C=C1\CN2CC[C@@H]1[C@@](COC(C)=O)(C(=O)OC)C1=C(C2)C2=CC=CC=C2N1 |
C20H32O3 | C[C@]12CCC[C@](C)(C(=O)O)C1CCC13CC(CO)C(CCC12)C3 |
C43H82O6 | CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC |
C26H28N6O | CN1N=C(C2=CC=CC=C2)C=C1[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC=CC(C#N)=C1 |
C15H26O3 | CC1=CC[C@@H](C(C)(O)/C=C/[C@@H](O)C(C)(C)O)CC1 |
C20H22O5 | COC1=CC2=CC=C1OC1=C(O)C=CC(=C1)C[C@@H](O)C(=O)CCCC2 |
C23H32N2O6 | CCCC[C@H](CC)CNC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)C2=C1C=CC(OC)=C2OC |
C26H34O9 | COC1=C2C[C@@H]3[C@](C)(C[C@H](O)[C@]45O[C@](OC)(CC[C@]34C)O[C@@]5(C)CO)OC2=C(C)C2=C1C(=O)OC2 |
C16H14O6 | COC1=CC(CO)=C2C(=C1)OC(=O)C1=CC(O)=C(OC)C=C12 |
C10H10O5 | O=C1C[C@H](O)[C@H](O)C2=CC(O)=CC(O)=C12 |
C25H26ClN3O2 | COC1=CC=C(C(=O)N[C@@H]2C=C[C@@H](C3=C(C)N(C4=CC=C(C)C(Cl)=C4)N=C3C)C2)C=C1 |
C48H92O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C36H46O | C[C@@H](CC=C(C1=CC=CC=C1)C1=CC=CC=C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C22H26BrN3O | CC1=CC=C(C2=NC3(CCN(C)CC3)N[C@H](C3=CC(Br)=CC=C3O)C2)C=C1 |
C34H40N2O4 | CC[C@@H]1C(C)=C[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)C(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H]([C@H](C)C2=CNC4=CC=CC=C24)[C@H]13 |
C18H21N3O2 | CCCN1CC(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O |
3C18H36O2.Al | CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3] |
C32H40N4O3 | CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCCCN1C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3C12 |
C55H92O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC |
C22H31NO5 | C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)C3=C(CC[C@H]21)CN(CC(=O)O)C3=O |
C81H150O17P2 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C20H34O2 | C[C@@H]1[C@@H](O)C[C@@H]2C[C@]3(C)CC[C@H]4[C@H]3[C@]1(CC[C@]4(C)O)C2(C)C |
C21H28O4 | C=C[C@@H](C#CC#C/C=C\[C@@H](CCCCCCC)OC(C)=O)OC(C)=O |
C15H14O6 | OC1=CC(O)=C2CC(O)[C@H](C3=CC=C(O)C(O)=C3)OC2=C1 |
C15H20Br2O2 | C=C(C)[C@H]1C[C@@]23[C@@H](O1)O[C@]2(C)[C@@H](Br)C=C(Br)C3(C)C |
C55H106O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C50H96O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C18H19N3O4S | COC1=CC2=C(C=C1OC)CC(=O)N(CCC(=O)NC1=NC=CS1)C=C2 |
C22H21BrN4O | O=C(NC1=CC=CC=C1Br)N1CCC2(CC1)NC1=CC=CC=C1N1C=CC=C12 |
C12H14N2 | CCCC1=NN(C2=CC=CC=C2)C=C1 |
C22H22O9 | CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)O[C@@H]1CO |
C22H38O7 | CC[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)O[C@H](CC)C[C@@H]2CC[C@H]([C@H](C)C(=O)O)O2)O1 |
C16H20O | C=C1[C@H]2C[C@H]2[C@]2(C)CC3=C(C[C@@]12C)C(C)=CO3 |
C21H22O5 | COC1=CC(O)=C(CC=C(C)C)C2=C1C(=O)C[C@H](C1=CC=C(O)C=C1)O2 |
C24H27N3O4 | CC1=CC=C2N=C(C[C@H]3CN(C(=O)COC4=CC=CC=C4)CC[C@H]3CC(=O)O)NC2=C1 |
C23H23NO9 | COC1=CC=C(/C=C2\OC3=CC(OCC(=O)N[C@@H](C)C(=O)O)=CC=C3C2=O)C(OC)=C1OC |
C43H84O5 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C26H28N2O6 | CC1=C2OC3=C(C)C=CC(C(=O)[C@H]4CCCCO4)=C3N=C2C(C(=O)[C@@H]2CCCCO2)=C(N)C1=O |
C31H28O14 | COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(OC4=CC=C(/C=C/C(=O)OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C=C4)C=C3O2)=CC=C1O |
C22H41NO6 | CC(=O)N[C@@H](COC(C)=O)[C@H](O)[C@@H](CCCCCCCCCC(C)C)OC(C)=O |
C66H128O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C30H26O13 | OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@H](O)C2 |
C15H16O2 | CC1=CC2=C(C(C)C)C=CC(C=O)=C2C=C1O |
C14H24N2O6 | COCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O |
C12H16N2O4 | N[C@H](CC1=CC=CC(C[C@H](N)C(=O)O)=C1)C(=O)O |
C48H92O6 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C24H26N2O4 | CC1(C)C[C@]2(CCO1)OC1=CC=CC=C1[C@@H]1CC(C3=CC=C4OCCOC4=C3)=NN12 |
C10H18O | CC(C)=C[C@@H]1[C@H](CO)C1(C)C |
C24H30N4O3 | CCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C33H39N3O7 | COC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC2=CC=C(OC)C(OC)=C2)[C@H]4C(=O)NC2CCCCC2)=C1 |
C32H50O6 | CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C |
C20H30O7 | C[C@]12C[C@H](O)[C@H](O)[C@](C)(CO)C1CC[C@@]1(CO)C3=C(CCC12)[C@H](O)OC3=O |
C61H73N5O6 | CCNC[C@@H]1[C@@H]([C@H]2CC[C@@]3(C#C[C@H](CC[C@H](O)C[C@H](C4=CC=C5C=CC=CC5=C4)C4=CC(N)=NC=C4CC)C4=CC(O)=C(OC)C=C4CCC3=O)[C@H](O)C2)C[C@H]2CN[C@H]3CC(=O)C[C@H]4C5=C(NC=C5)[C@@H]1[C@@H]2[C@H]34 |
C13H17N3O2 | C/C(=N\NC(N)=O)C(=O)[C@@H](C)CC1=CC=CC=C1 |
C40H58O4 | CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1(O)C(C)(C)C[C@H](O)CC1(C)O |
C27H42N2O3 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)CC1=CC=CC=C1 |
C14H10O6 | O=C1C=C(O)C2=C(O)C3=C(O)C=C(CO)OC3=CC2=C1 |
C19H28O4 | C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CCC1=COC=C1 |
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