formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H28O15 | C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C15H24N2O3 | O=C1CCC[C@@H]2C3C[C@H](O)CN4CCC[C@@](O)(CN12)[C@@H]34 |
C30H38O14 | COC1=CC=C(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1O |
C17H20N2O6 | COC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H](N2C=C(CC(N)=O)C3=CC=CC=C32)O1 |
C20H17N3O3 | C[C@H](O)C1=CN=CC2=C1C=C1C3=C(CCN1C2=O)C1=CC(O)=CC=C1N3 |
C32H22O13 | C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C1=CC(C3=CC(O)=C4C(=O)C56O[C@]5(C(=O)C4=C3)[C@@H](C)O[C@@H]3CC(=O)O[C@H]36)=CC(O)=C1C2=O |
C61H118O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C32H60O11 | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](OCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H]1C |
C28H35N5O2 | COC1=CC=C(C2=NN(C)C([C@H]3C[N@]4CC[C@H]3C[C@@H]4CNC(=O)C3=CC=C(N(C)C)C=C3)=C2)C=C1 |
C63H112O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C12H12O2 | COC(=O)C1=CC2=CC=CC=C2[C@H]1C |
C28H32O17 | COC1=C(O)C=C(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O |
C16H24O9 | C[C@H]1CC[C@H]2C(C(=O)O)=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12 |
C17H22O5 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@]1(O)CC=C(C)[C@H]21 |
C15H16O5 | CCC1=C(O)C=C2C(=O)OC(C)=C(C)C(=O)C2=C1OC |
C15H20O5 | CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)O |
C21H27NO6 | CCCC1=CC(=O)OC2=CC(C)=CC(OC(=O)CCNC(=O)OC(C)(C)C)=C12 |
C24H23NO5 | CC1=C(CCC(=O)NC[C@@H](C)O)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C36H45NO18 | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@@](C)(O)C(=O)O[C@@H]([C@@H](O)[C@@H]2OC(C)=O)[C@]4(C)O |
C28H24N4O7 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=CC=C(O)C(O)=C3C3=C4C(=O)N=C(O)C4=C4C5=CC(O)=CC=C5N2C4=C31 |
C17H28O5 | CC(=O)O[C@H]1CC[C@@](C)([C@@H]2C=C[C@](C)(OO)CC2)OC1(C)C |
C32H46O9 | COC(=O)[C@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O |
C20H23NO4 | CCCOC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(C4=CC=CC=C4CC)C(=O)[C@@H]13)O2 |
C21H26O13 | COC(=O)C1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]21C=C([C@@H](C)O)C(=O)O1 |
C25H26N4O4 | COC1=CC2=C(C=C1OC)CN(C(=O)NC1=CC=CC(C(=O)NCC3=CC=CN=C3)=C1)CC2 |
C34H41N3O4 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@@H](C)CCC2=CC=CC=C2)[C@H]4C(=O)NC2CCCCC2)C=C1C |
C27H42N2O6 | CCCNC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)NCC2=CC=CC=C2OC)[C@]1(C)CO |
C15H18N2O2S | CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1C1=CC=CC=C1 |
C22H32O5 | CCCCC[C@H]1O[C@H](OC)C2=C(C=CC3=C2OC(C)(C)C(OC)=C3)[C@H]1OC |
C10H16O2 | O=C(O)CCCC[C@H]1C=CCC1 |
C27H30O9 | C=C1[C@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@H]3O[C@]132 |
C25H32O13 | COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CC=O)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1 |
C20H36O12 | CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C15H23NO2S | CC1=CC=C(S(=O)(=O)N2[C@H](C(C)C)[C@H]2C(C)C)C=C1 |
C24H26ClN3O2 | OC[C@@H]1[C@@H](CC2=CC=NC(C3=CC=CC=C3)=N2)[C@H](NCC2=CC=C(Cl)C=C2)C[C@H]1O |
C25H37N3O6 | C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC1 |
C47H82NO8P | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN |
C20H22O9 | OC[C@@H]1O[C@H](OC2=CC(O)=C3C[C@@H](O)[C@H](C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H]1O |
C24H28O13 | COC1=CC(C(=O)OCC2=CC[C@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)=CC=C1O |
C6H5IN2O3 | CC1=CC([N+](=O)[O-])=CC(I)=[N+]1[O-] |
C19H30N4O5 | O=C(NC1CCCCC1)N[C@@H]1C=C(C(=O)N[C@H]2CCCNC2=O)C[C@@H](O)[C@@H]1O |
C59H73N9O5 | CCN[C@H]1C=C2C=CC[C@H]3[C@H]2[C@@H]2C=C[C@H]3CCC[C@@](C)(CC3=CC=C(N)N=C3)CC3=C4C(=O)[C@]5(O[C@@]5(C/C=C(\C)C[C@]5(C6=CC=NC7=C6CC[C@H](NC)N7)CCCN=C(NC)N5)C(=O)C4=CC=C3)C(=O)OC[C@@H]21 |
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 |
C25H37NO3S | CSCCCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)C1=O |
C19H16N2O5 | O=C(NC1=CC=C2OC(=O)C=CC2=C1)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C21H17NO4S | CC(C)(C)C(=O)OC1=CC=C2C(=O)C(C3=NC4=CC=CC=C4S3)=COC2=C1 |
C20H23NO5 | CCCCOC(=O)[C@H]1[C@H]2C(=O)N(C3=CC=C(OC)C=C3)C[C@]23C=C[C@H]1O3 |
C12H10N2O4 | COC1=CC=C(C2=NC=CC=C2O)C=C1[N+](=O)[O-] |
C20H32O2 | C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O |
C20H20O6 | CCCC1=CC2=C(C=C1OC)OC=C(C1=CC=C(C(=O)OCC)O1)C2=O |
C33H32ClN3O8S | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NCC(=O)NC1=CC=CC=N1)C1=CC=C(SC)C=C1)C(=O)C[C@H]3C |
C63H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C26H51NO3 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O |
C25H27NO6S | CSCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=CC(C)=CC2=C1C(C)=C(C)C(=O)O2 |
C26H23NO6 | CCOC1=CC=C(C2=CC(=O)C3=CC(NC(=O)C4=CC=C(OC)C(OC)=C4)=CC=C3O2)C=C1 |
C23H36O6 | COC(=O)C[C@@H](C)CC[C@@]1(C)[C@H](C)[C@@H](OC(C)=O)C[C@]2(C)C(C)=C(O)C(=O)C[C@@H]12 |
C10H12N4O4Se | OC[C@H]1O[C@@H](N2C=NC3=C([SeH])N=CN=C32)[C@H](O)[C@@H]1O |
C18H26O9 | CCOC(=O)CCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 |
C20H27N3O6 | COC1=CC=C(OC)C2=C1C=C(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)N2C |
C74H110O35 | COC(=O)[C@@H]1[C@@H]2CC[C@@H]3[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@]5(C(=O)OC)CC[C@@]43COC(=O)/C=C/C3=CC=C(OC)C=C3)[C@H]2C[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO... |
C14H22N2O | O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@H]1CCCN1C3 |
C38H48O6 | CC(C)=CCC/C(C)=C/CC1=C(O)C(CC=C(C)C)=C2O[C@]34C(=C[C@@H]5C[C@H]3C(C)(C)O[C@@]4(CC=C(C)C)C5=O)C(=O)C2=C1O |
C27H38O13 | C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C13H14N2O3 | C[C@H]1N[C@H](C(=O)O)CC2=C1NC1=CC(O)=CC=C21 |
C22H19NO4S | CC1=C(C2=NC3=CC=CC=C3S2)C(=O)C2=CC=C(OC(=O)C(C)(C)C)C=C2O1 |
C30H46O4 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O |
C35H46N2O6 | C=C1CC[C@@H](OC(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C/C1=C/C=C1/CCC[C@]2(C)C[C@H]([C@@H](C)/C=C/[C@H](C)C(C)C)C[C@H]12 |
C25H40O2 | CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 |
C10H15NO.ClH | CC[N+](C)(C)C1=CC=CC([O-])=C1.Cl |
C22H20N2O6 | COC(=O)C1=CO[C@H](O)[C@H]2[C@H]1CC1=C3C(=CC(C(=O)O)=N1)C1=CC=CC=C1N3[C@H]2C |
C16H23NO7 | C[C@H]1C(=O)OCC2=CC[N@+]3([O-])CC[C@@H](OC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23 |
C15H23N3O3 | CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2 |
C46H77O10P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO |
C36H47NO9 | C=C1[C@@H](OC(=O)CC(NC)C2=CC=CC=C2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C |
C13H14O5 | COC(=O)C1=C(O)C=C2OC(C)(C)C=CC2=C1O |
C23H40N2O6 | CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)N2CC[C@@H](O)C2)[C@]1(C)CO |
C20H26O11 | C[C@@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC2=CC=C(O)C(O)=C2)CC(=O)O1 |
C61H93N3O8 | C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1/C(=C(/C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)CN[C@@](CCOC)([C@@H]2CCCC[C@H]2CNC)CC2=CC=CC(=C2)C12CCCC2 |
C19H14O4 | O=C1C2=C3C(=CC=CC3=CC=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O |
C16H26O4 | C[C@@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@]2(C)C(=O)CCO)[C@H]1O |
C15H24O4 | C[C@@H]1CCC[C@H]2C[C@H]3OC[C@](O)(CO)[C@]34O[C@@H]4[C@]21C |
C43H74NO8P | CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN |
C20H29N3O3 | CC(C)N1C[C@@H]2COCCN2C2(CN(C(=O)COC3=CC=CC=C3)C2)C1 |
C20H18O5 | COC(=O)[C@@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC=C(C)C=C3)OC2=C1 |
C19H26N2O4S | CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(CC3=CC=C(S(C)(=O)=O)C=C3)C[C@H]21 |
C33H38O21 | C[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C=C(C2=CC=C(O)C(O)=C2)O3)[C@H](O)[C@@H](O)[C@@H]1O |
C15H24O10 | C[C@@]1(O)[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC=C[C@@H]2[C@@H](O)[C@@H]1O |
C23H33NO5S | CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCS(=O)(=O)O)=CC3=O)[C@@H](C)CC[C@]12C |
C67H120O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C32H38O14 | C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCC2=CC=C(O)C(O)=C2)[C@H]1CC(=O)OCCC1=CC=C(O)C=C1 |
C26H35N5O4 | CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](CC3=NN=C(C4=CC=C([N+](=O)[O-])C=C4)O3)C[C@H]2C(C)C)CC1 |
C16H23N5O3S | COC[C@@H]1C[C@H](N2C=C(NS(C)(=O)=O)C=N2)CN1CC1=CC=CC=N1 |
C15H22O3 | C[C@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@@](C)(O)C12CC2 |
C25H40O6 | CO[C@@H]1O[C@@]2(OC)C[C@@H](OC)[C@@H](C)[C@H]2[C@H]2[C@H]1[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C |
C5H11NO3 | C[C@@H](O)C[C@H](N)C(=O)O |
C34H46N2O6 | CC(C)(C)C1=CC=C(C(=O)N/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)C=C1 |
C17H18O4 | COC1=CC(OC)=C2CC[C@@H](C3=CC=C(O)C=C3)OC2=C1 |
C19H28O5 | C=C1CC[C@@H]2C[C@@H](O)C(=O)[C@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C |
C20H32O | C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1O |
C18H25NO7 | C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)C23 |
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