formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C17H24O4 | CC(=O)O/C=C(/C=C/O)[C@@H](O)C/C=C(C)/C=C/C=C(C)C |
C16H17N5O3 | C[C@H]1C2=C(C(C=O)=CN2C)[C@H](N2C=NC3=C2NC=NC3=O)C[C@H]1O |
C15H17NO2 | C[C@@H]1OC2=C(C(=O)N(C)C3=CC=CC=C23)C1(C)C |
C19H38O2 | COC(=O)CCCCCCCCCCCCCCC(C)C |
C27H33N3O4S | COC1=CC=CC=C1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)C3=CC=CC=C3[C@@H]2SC1(C)C |
C19H20O9 | C[C@@H]1[C@@H](O)[C@]23OC2([C@H](O)C2=C(O)C=CC=C2C3=O)[C@@H](O)[C@]1(O)C(=O)[C@H]1O[C@@H]1C |
C24H34O7 | C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](OC(C)=O)C4C(C)(C)CC[C@@H]5O)[C@]3(C2)[C@@H]1OC(C)=O |
C36H56O11 | C[C@@H]1CC[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@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
C17H14O6 | COC1=CC2=C(C(=O)C3=C(O)C=C(C)C=C3C2=O)C(OC)=C1O |
C26H33NO7 | CCCCCC[C@@H](C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)N(CCO)C=C3C(=O)[C@]2(C)OC1=O |
C37H62O5 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC |
C29H47NO6 | CC[C@H]1OC(=O)/C=C/[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C\C=C\[C@H]1C |
C42H32O9 | OC1=CC=C([C@H]2C3=C(O)C=C(O)C=C3[C@H]3C4=C(C=C(O)C5=C4[C@H]2[C@@H](C2=CC(O)=CC(O)=C2)[C@@H]5C2=CC=C(O)C=C2)O[C@H]3C2=CC=C(O)C=C2)C=C1 |
C15H20O3 | C=C1CC[C@@H](O)[C@@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 |
C41H72O15 | CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
C17H17N3O2 | O=NN1CCC2=CC=CC=C2[C@@H]1CNC(=O)C1=CC=CC=C1 |
C40H56O4 | CC(/C=C/C=C(C)/C=C/C(=O)[C@@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@@]1(C)C[C@@H](O)CC1(C)C |
C23H22N4O5 | COC1=C2CN(C)CCC2=C(NC(=O)C2=NN(C3=CC=CC=C3)C=CC2=O)C2=C1OCO2 |
C22H24N2O3 | CN1CCN(CCOC2=CC=C3C(=O)C(C4=CC=CC=C4)=COC3=C2)CC1 |
C12H22O11 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O |
C21H37N3O3 | COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C)CC2)C[C@H]1C(C)C |
C20H26N2O3 | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=C(O)C=CC=C5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O |
C18H21N3O2 | CCCN1CC(=O)N2C(C)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3 |
C40H78NO8P | CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC |
C43H85NO4 | CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC |
C47H74O17 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC6=C(CC[C@H]7[C@H]6CC[C@H]6C(C)(C)C(=O)CC[C@]76C)[C@]4(C)CC(C)(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C47H88O15 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[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)OC(=O)CCCCCCCCCCCCC |
C34H49N5O4 | CCN1CCN(CCCN2C(=O)[C@@H]3[C@H](C(=O)NC4=CC=C(C(C)C)C=C4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 |
C10H16O3 | CC1=C[C@H](O)[C@H]([C@H](C)C(=O)O)CC1 |
C20H20O6 | C[C@@]12[C@H]3CC=C[C@H]4C(=O)OC[C@]43C[C@H](O)[C@@]13C(=O)O[C@@H](C1=COC=C1)[C@@H]23 |
C17H16O5 | COC1=CC=C2C(=C1)O[C@H]1C3=CC(OC)=C(O)C=C3OC[C@@H]21 |
C28H39NO | C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@H]1CC1=CNC2=CC=CC=C12 |
C17H24O3 | CC(=O)O[C@H](/C=C(/C)CCC=C(C)C)CC1=COC=C1 |
C25H30N2O4 | O=C(NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=CC=C2)C=C1)C1CCCCC1 |
C40H42N4O10S | COC1=CC2=C(C=C1O)CCN[C@@]21CS[C@@H]2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)[C@H](COC1=O)N1[C@@H]2C2C3=C(C=C(C)C(OC)=C3O)CC([C@@H]1C#N)N2C |
C20H32O | C=C1CC[C@@H](O)[C@@]2(C)CCC3=C(C(C)C)CC[C@]3(C)C[C@H]12 |
C17H28N6O3 | CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2CN1C=C(CCO)N=N1 |
C19H27NO3 | COC1=CC=C(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)C=C1OC |
C27H28N4O3 | CCC(C)N1C(=O)[C@@H]2C(CC3=CNC4=CC=CC=C34)NC3(C(O)=NC4=C(C)C=CC=C43)[C@@H]2C1=O |
C23H31N5O4 | COC1=CC=C(NC(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3N2C=C(CC3CCCCC3)N=N2)C=C1 |
C19H24O6 | C=C1C(=O)O/C2=C(/C)[C@]3(O)C=C[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]1C2)O3 |
C24H21ClN2O2S | O=C(C1=CC=CS1)N1C[C@@H]2C[C@H](C1)C1=C(/C=C/C3=CC=C(Cl)C=C3)C=CC(=O)N1C2 |
C24H30O5 | COC1=CC(CCC(=O)/C=C/[C@H](CC2=CC=C(O)C(OC)=C2)C(C)C)=CC=C1O |
C18H30O2 | CC[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@H]1CC=C(C)C1(C)C |
C29H34O15 | COC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(OC4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1 |
C22H24O8 | COC1=CC([C@@H](O)[C@H]2C(=O)OC[C@@H]2CC2=CC=C3OCOC3=C2)=CC(OC)=C1OC |
C17H23ClN2O2 | O=C(NC1=CC=C(Cl)C=C1)OC[C@@H]1CCCN2CCCC[C@H]12 |
C44H68O17 | C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C19H19N3O3 | COC1=CC=CC(C(=O)NCCNC(=O)C2=CNC3=CC=CC=C23)=C1 |
C28H38O2 | C=C(C)[C@@H]1CCC2=CC[C@]34C(=O)O[C@@]21[C@H]3CC[C@@H]1[C@@]2(C)C=CC(C)(C)[C@@H]2CC[C@]14C |
C25H22N2O2 | C[C@@H]1N[C@@]2(C(=O)NC3=CC=CC=C32)[C@H](C2=CC=CC=C2)[C@H]1C(=O)C1=CC=CC=C1 |
C28H44O7 | C/C=C(/C)C(=O)O[C@H]1[C@H](O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@H]2C(C)C)O[C@H](C)[C@H](OC(C)=O)[C@@H]1O |
C25H19BrO7 | COC1=CC(C(=O)OC2=CC=C3C(=O)C(C4=CC=C(Br)C=C4)=COC3=C2)=CC(OC)=C1OC |
C21H41N7O12 | CN[C@@H]1[C@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O |
C18H26NO9S | C=C[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CC[S@+](O)[C@H]3C[C@H]21 |
C57H96O29 | C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[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 |
C19H27N5O4 | COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCC3=CC=CN=C3)N2C1 |
C49H94O6 | CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C21H22N2O4 | COC1=CC=C(C2=NOC([C@H](C)O)=C2C(=O)N(C)CC2=CC=CC=C2)C=C1 |
C22H22O3 | CC(C)=CCOC1=CC=C2C(C)=C(CC3=CC=CC=C3)C(=O)OC2=C1 |
C41H46O5 | CCC1=CC(O)=C2CC#CO[C@@H](CCCCCCCC3=CC=CC=C3)CC(=O)CCC3=CC(=C(OC)C=C3)OCC3=CC=C2C1=C3 |
C14H19N5O4 | CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C21)COC(C)=O |
C6H11NO4 | COCC(=O)NCCC(=O)O |
C25H23NO7 | CC(=O)N1CCC2(CC1)CC(=O)C1=CC3=C(OC(C4=CC=CC=C4)=C3CC(=O)O)C(O)=C1O2 |
C43H82O6 | CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C59H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C45H86O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C22H25NO9 | COC1(C(=O)C2=CC=CC=C2)N=C(O)C2(OC([C@@H](O)[C@@H](O)/C=C/C(C)O)=C(C)C2=O)C1O |
C26H30O4 | C/C=C\C1=CC([C@H]2CC(=O)C3=CC=C(O)C(CC=C(C)C)=C3O2)=CC=C1OC(C)C |
C43H68O4 | C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(=C)CCCC1(C)C |
C25H42O2 | C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(O)[C@H]2CCC[C@]3(C)COC/C(C)=C/C)C1 |
C20H22O4 | COC1=CC=C2OC[C@@H]([C@H]3COC4=CC=C(OC)C=C4C3)CC2=C1 |
C32H30O12 | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/C3=CC=CC=C3)OC2=C1OC |
C21H23N3O4 | O=C(NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=NC=C2)C=C1)C1CC1 |
C23H29N3O2 | COC1=CC=C2C(=C1)NC1(CCN(C(=O)CC3CCCC3)CC1)C1=CC=CN21 |
C53H100O6 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C31H52O2 | C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C |
C30H32O19 | O=C(O)CC(=O)OCC1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)C(O)C(O)[C@@H]1O |
C10H10O4 | C[C@@H](O)C(=O)/C=C/C1=CC=CC(=O)O1 |
C17H20N2O | OC1=CC=CC=C1CN1CCCC[C@H]1C1=CC=CN=C1 |
C25H37NO4 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@H]([C@@H]2CC(=O)NC2=O)O[C@@H]1O |
C55H94O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC |
C9H10O4 | CC1=C(O)C(O)=C2COCC2=C1O |
C23H31NO7 | C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 |
C19H18O9 | COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(O)=C(OC)C(OC)=C3O2)C=C1O |
C22H32O4 | CCCCC[C@H]1C[C@@H](OC)C2=C3OC(C)(C)C=CC3=CC(O)=C2[C@H]1OC |
C54H104O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C83H142O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
C17H26N4O5 | COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)C2=CC=NO2)CN(C)C(=O)C1 |
C20H20N4O5 | COC1=CC=C(CN2C[C@H](O)C[C@H]2C2=NC(C3=CC=CC([N+](=O)[O-])=C3)=NO2)C=C1 |
C28H22N4O7 | CCOC(=O)[C@]1(O)C[C@H]2O[C@]1(C)N1C3=CC=C(O)C(N)=C3C3=C4C(=O)NC(=O)C4=C4C5=CC=CC=C5N2C4=C31 |
C48H54O27 | O=C(/C=C/C1=CC=C(O)C=C1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)=C([C@H](C2=C(O)[C@@](O)([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(O)=C(C(=O)/C=C/C3=CC=C(O)C=C3)C2=O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C1=O |
C20H30O7 | CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@@](C)(O)[C@@H]4O |
C32H48O4 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC(=O)[C@@H]6CC[C@](C)(CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)[C@H]5[C@@H]6C |
C27H40O2 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C51H61N3O5 | C[C@H]1CC=C2[C@@H]3C4=C5C[C@H](CC6=CC(=CC=C6)CCCC[C@H]6[C@]57C(=O)OC(=C(O)C[C@H](C)N5CC8C[C@H](CN2C8)C5)[C@@]7(CC4)[C@]62OC(=O)C4=C(CCCN)C=CC=C42)[C@@H]31 |
C10H13N4O8P | O=C1NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O |
C29H28O12 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](OC2=CC(O)=CC3=C2CC[C@@H](C2=CC=C(O)C(O)=C2)O3)OC[C@@H](O)[C@H]1O |
C14H36N5 | NCCCC[N+](CCCN)(CCCN)CCCCN |
C11H18O5 | CC1(C)C[C@H](O)C[C@]2(C)O[C@@H](O)C(=O)[C@]12O |
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