formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C10H14O4 | C/C=C1\C[C@@H](C)[C@@](C)(C(=O)O)OC1=O |
C15H22O2 | CC1=CCC[C@@]2(C)CC[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12 |
C41H66O14 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C24H24O7 | CCOC(=O)[C@@H]1OC2=C(C(=O)OC3=CC=CC=C23)[C@@H]1C1=CC=C(OC(C)C)C(OC)=C1 |
C15H19NO4 | COC1=C2OCOC2=CC2=C1[C@@H](CC(C)=O)N(C)CC2 |
C27H33NO6 | COC1=CC=C([C@]2(O)C3=C(O)C([C@H]4C=C(C)CC[C@@H]4C(C)(C)O)=CC=C3NC(=O)[C@H]2OC)C=C1 |
C16H16O5 | CC(=O)OC(C)(C)[C@@H]1CC2=CC3=C(C=C2O1)OC(=O)C=C3 |
C10H18 | C1CC[C@H]2CCCC[C@@H]2C1 |
C23H34O5 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC1(OCCO1)[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 |
C42H80O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
C19H29N3O2 | C[C@@]1(CO)CN(CC2=CC=CC=C2)C[C@@H]2CN(C3COC3)CCN21 |
C4H4O6 | O=C(O)C(=O)C(O)=C(O)O |
C24H30O13 | C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]231 |
C20H21N3O3 | COC1=CC=C2NC=C(CCNC(=O)CNC(=O)C3=CC=CC=C3)C2=C1 |
C65H122O6 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C22H29N3O | O=C(NC1=CC=CC=C1)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21 |
C21H17BrN4OS | C=CCN1C(SCC2=CC(=O)NC3=CC=CC=C23)=NN=C1C1=CC=CC(Br)=C1 |
C18H20O5 | C[C@H]1C/C=C\CC(=O)CC/C=C\C2=CC(O)=CC(O)=C2C(=O)O1 |
C48H50N2O10S2 | O=C1C2=C3C(=O)[C@]4(CSSCNC5=C6CC[C@@H]7CC[C@@H]8C[C@H]9C[C@H]%10C[C@]%11(CO)O[C@@H](OC3=CC=C2)[C@H](O)[C@@](O)([C@@H]%11O)[C@@H]%10[C@@]78C6=C9C=N5)C(O)=CC(CC2=CC=CC(CO)=C2)=C[C@H]14 |
C27H28O11 | CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)OC(OC2=CC(O)=C3C(=O)C4=C(O)C=C(C)C=C4CC3=C2)[C@H]1OC(C)=O |
C26H46N2O2 | CC1(C)C[C@H](NCC2CCCCC2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 |
C18H30N4OS | CN1CCN(CC2=NC(C3(O)CCN(CC4CC4)CC3)=CS2)CC1 |
C10H18N2O3 | CC(C)C[C@@H]1N=C(O)[C@H]([C@H](C)O)N=C1O |
C10H7NO3 | O=C(O)C1=CC(O)=C2C=CC=CC2=N1 |
C30H48O3 | C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O |
C32H42O8 | CCC/C=C/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O |
C16H20N2O3 | CCC(C)[C@@H]1NC(=O)/C(=C\C2=CC=C(OC)C=C2)NC1=O |
C28H24O9 | CCOC(=O)C1=C(C2=CC=C(OC)C(OC)=C2)C(=O)C2=CC=C(OC(=O)C3=CC=CC(OC)=C3)C=C2O1 |
C14H14O4 | CC1(C)OC2=CC3=C(C=CC(=O)O3)C=C2C[C@H]1O |
C21H21NO4 | C=C1C2=CC=C3OCOC3=C2C[C@@]12C1=CC(OC)=C(O)C=C1CCN2C |
C28H50O | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C25H34O12 | C=C[C@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3[C@H]2C)[C@H]1CC=O |
C15H22O4 | C=C1C[C@H](O)C2[C@H](C)C(=O)O[C@@H]2/C=C(/C)CC[C@H]1O |
C8H10N2O2 | COC(=O)[C@@H](N)C1=CC=CN=C1 |
C30H41NO5S | C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=C(CN(C)S(=O)(=O)C2=CC=C(C)C=C2)OC=C1 |
C20H34O2 | C/C=C(\C)[C@@H]1C[C@@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1 |
C38H60O10 | CCO[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)O[C@@H]1C(=O)O |
C12H16O4 | COC1=CC2=C(CO[C@H](C)C2)C(O)=C1OC |
C30H46O10 | C[C@@H]1CCCCC/C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 |
C28H38O13 | CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 |
C24H43NO2 | CCCCCCCCCCCCCCCCCCC(=O)C1=CC=C(CO)N1 |
C21H25Br4N3O8S | COC1=C(Br)[C@H](O)[C@]2(CC(C(=O)NCCCOC3=C(Br)C=C(CCNS(=O)(=O)O)C=C3Br)=NO2)CC1Br |
C18H22N4O2S | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC1=CC=CC2=C1C=CN2 |
C9H10O5 | CC(=O)OCC1=C[C@H](O)[C@H]2O[C@H]2C1=O |
C15H24O | C=C(CO)[C@H]1CCCC2=CCC[C@H](C)[C@]21C |
C25H36O3 | COC(=O)/C=C/[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C48H92O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C27H30O8 | CC(=O)O[C@@H]1C2=C3C[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC(=O)[C@]4(C)OC3=CC(O)=C2C(=O)O[C@@H]1C |
C28H46O5 | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C |
C20H28O4 | CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3 |
C39H63N2O12P | COC(CC(O)C(C)C(O)C(C)/C=C(C)/C(C)=C/CC/C(C)=C\C(N)=O)[C@H]1O[C@]2(C[C@H](O)[C@H](C)[C@H](C/C=C/C3=COC(C)=N3)O2)C(C)(C)[C@H]1OP(=O)(O)O |
C15H10BrN3O2 | O=C1N[C@@]2(NC3=CC=CC=C13)C(=O)NC1=CC=C(Br)C=C12 |
C16H22N2O6 | C=C1CC[C@@H](OC)C(O)=C1C(=O)C1(C)/N=C(/O)CC[C@H](N)C(=O)O1 |
C58H112O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C12H21N.ClH | CC(N)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2.Cl |
C10H14O | CC[C@@H](C)C1=CC=C(O)C=C1 |
C19H18O4 | CCOC1=CC(OCC)=C2C(C3=CC=CC=C3)=CC(=O)OC2=C1 |
C32H48O5 | C=C(C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C |
C25H36O5 | CC(=O)O[C@H]1C=C2C(=O)CC[C@H]2[C@@]2(C)C1[C@@]1(C)CCCC(C)(C)C1C[C@@H]2OC(C)=O |
C17H22N2O2 | CC(=O)N1CC[C@@H]2CC(=O)N(C3=CC=CC=C3)CC[C@H]2C1 |
C27H44O2 | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C39H60N8O11S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC[S@@+](C)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O |
C45H74O17 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C |
C37H40N2O6 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@@H](CC1=CC=CC(=C1)OC1=CC=C(C[C@@H]3N(C)CC2)C(O)=C1)N(C)CC4 |
C29H26N4O3 | COC1=CC=C(CCNC(=O)C2=C3N=C(C4=CC=CC=C4)C=C(C4=CC=CC=C4)N3N=C2)C=C1OC |
C21H32O3 | COC(=O)[C@@H]1CCC[C@@H]2[C@@](C)(CCC3=COC=C3)[C@H](C)CC[C@]21C |
C23H32O4 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C12H11N3O | O=C1NCCNC2=C1C=[NH+]C1=CC=CC=C21 |
C30H33NO7 | COC1=CC=C(OCC(=O)N(C)CCC2=CC(OC)=C(OC)C3=C2C=CC2=CC(OC)=C(OC)C=C23)C=C1 |
C20H22O5 | CC(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC(=O)[C@]21O |
C20H21NO7 | CO[C@@H]1C(=O)C[C@]23CC(=O)N(C)[C@@]24C[C@@H](O[C@]14OC)C1=CC2=C(C=C13)OCO2 |
C22H31NO3 | C[C@]12CCC[C@@]34[C@@H]1C(=O)C[C@@]15C[C@](C)(O)[C@@H](C[C@@H]1[C@H]3N1CCO[C@H]12)C[C@H]54 |
C13H22O2 | CC[C@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 |
C27H44O3 | CC(C)CC[C@@H](O)[C@@H](C)[C@H]1[C@@H](O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C59H104O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C3H7NO | CCC(N)=O |
C34H43NO8 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(CC1=CC=CC=C1)C(=O)O |
C23H21N3O2 | N#CC1=CC=CC(CN2C[C@@H]3C[C@H](C2)C2=CC=C(C4=CC=CO4)C(=O)N2C3)=C1 |
C30H48O | CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C |
C50H73NO10S2 | CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@]45CSS[C@H](CCCO)[C@@H]6CCC[C@@H](CO)[C@]67CCN(C7=O)C6=CC(=CC(O)=C6)CC[C@@]12CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)C5 |
C40H58O4 | COC1=CC(/C=C/C(=O)O[C@H]2CC[C@@]34C[C@@]35CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@H]5CC[C@H]4C2(C)C)=CC=C1O |
C23H49N3O | CCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN |
C5H9NO2 | C[C@@H](O)[C@@H]1CNC1=O |
C26H32O13 | OC[C@@H]1O[C@@H](OC2=CC=C(/C=C/C3=CC(O)=CC(O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)C=C2)[C@H](O)[C@@H](O)[C@H]1O |
C29H48N2O2 | CC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@H](C)[C@H]5[C@@H](O)C[C@H](C)CN5[C@H]4C[C@@H]32)C1 |
C20H22O3 | CC1=C2CCCC(C)(C)C2=CC2=C1C(=O)C(=O)C1=C2OC[C@@H]1C |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C25H32O10 | COC1=CC(=O)OC(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](OC(C)=O)[C@](C)(O[C@]3(O)[C@H](C)O)[C@H]2O)=C1C |
C17H18O6 | CO[C@@H]1C2=CC=C(O)C=C2OC[C@]1(O)CC1=CC=C(O)C(O)=C1 |
C78H81NO11S6 | CC(C)CC1=CC2=C3CSS[C@@H]4C[C@@H]5CC6=CC=CC(=C6)[C@@H](CSSC[C@H]5N[C@@H]4C4=CC=CC(=C4)CC3=C1O)C(=O)CC1=CC=C(C=C1)C[C@]13SSCCC[C@H](O)C4CC(C5=C(C=C6C7=C(C=CC1=C57)C[C@@H](CCCO)[C@H]6CCO)C1=C(O)C=C5OC2=C(O)C(=O)C5=C1O4)[C@@H]3O |
C6H5N3O | CC1=CC2=CN=NN=C2O1 |
C17H18N2O6S | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O |
C28H26O11 | CC(=O)OC1=CC(OC(C)=O)=C2C(=O)C[C@H](C3=CC(/C=C/[C@@H](C)C=O)=C(OC(C)=O)C(OC(C)=O)=C3)OC2=C1 |
C68H132O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C15H17N7O4S | NC1=NC=NC2=C1N=C(N/N=C/C1=CC=CS1)N2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O |
C22H26N2O5 | COC1=CC(CC(=O)N2C[C@@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)=CC(OC)=C1OC |
C25H41NO3Si | CC(=O)OC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@]2(C#N)O[Si](C)(C)C)C1 |
C20H34 | C[C@H]1C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 |
C63H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C45H38O17 | OC1=CC=C2C(=C1)O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=CC([C@@H]2C3=CC=C(O)C=C3O[C@@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=C(O)C2=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C2 |
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