formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C20H12N2O3 | O=C(O)C(=O)C1=C2NC3=CC=CC=C3C2=CC2=C1C1=CC=CC=C1N2 |
C27H40O | CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
C10H15NO6 | COC(=O)C(CC(C)=O)(NC(C)=O)C(=O)OC |
C48H92O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC |
C31H49N3O3S2 | C[C@]12CCSSC3(CCCCC3)[C@]3(CCCC4=C5CC1C[C@H](CO)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3 |
C31H31NO5 | COC1=CC=C(CCN2C(=O)C3=C(C(=O)C4=CC(C)=CC=C4O3)[C@H]2C2=CC=C(C(C)C)C=C2)C=C1OC |
C51H98O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C32H29N3O2 | CC1=CC=CC(NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)=C1 |
C37H60O10 | CC[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@H]1C |
C24H32N4O3S | CC1=NC(C2=CC=CS2)=CC([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)=N1 |
C27H52O5 | CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC |
C32H38O20 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O[C@@H]5OC[C@](O)(CO)[C@@H]5O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C34H40N4O2 | CC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5N(C)C6=CC=CC=C6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1N(C)C1=CC=CC=C12 |
C17H24O4 | CC(=O)O[C@@H]1C2=C(C[C@H]3CCC(O)[C@H](C)[C@]31C)OC=C2C |
C29H31ClN4O9S | CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC1=NN=C(COC2=CC=CC=C2Cl)N1C1=CC=CC=C1 |
C24H23NO5 | COCCNC(=O)CC1=C(C)C2=CC3=C(OC=C3C3=CC=CC=C3)C(C)=C2OC1=O |
C11H16O4 | COC1=CC=C([C@H](O)CCO)C=C1OC |
C24H33N5O4S | COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC3=C(N=C(NC(=O)C4=CN=CC=N4)S3)[C@@H](C)[C@@H]2[C@H]1O |
C45H58N2O10 | CC[C@H]1C[C@]23OC(=O)/C(=C(\O)[C@@]4(CC)[C@@H]5CC[C@H](C)[C@H](O[C@H]6C[C@@H](O)[C@H](NC(=O)C7=CC=CN7)[C@@H](C)O6)[C@H]5C=C[C@H]4CC=CC/C(C)=C\[C@@]2(C)C=C1C(=O)O)C3=O |
C14H10ClNO3 | OCC1=CC=C2OC(C3=CC=C(O)C(Cl)=C3)=NC2=C1 |
C20H17N3O2 | CN1C=CC2=C(NC(=O)C3=CC(=O)N(C)C4=CC=CC=C34)C=CC=C21 |
C33H52O11 | COCC1OC(OC2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)C(O)C2OC(O)C(C)([C@@H]3CO3)OC12 |
C26H18N4O3 | O=C(COC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13)NCC1=CC=NC=C1 |
C28H42O5 | C[C@H](CCO)CC[C@@]1(C)[C@H](COC(=O)CC2=CC=CC=C2)C[C@H](O)[C@@]2(C)C(CO)=CCC[C@H]12 |
C26H16BrNO5 | O=C1[C@H]2[C@@H](C3=CC=CC=C3)OC3(C(=O)C4=CC=CC=C4C3=O)[C@@H]2C(=O)N1C1=CC=C(Br)C=C1 |
C17H23N3O2 | CC(C)(C)CNC1(CC2=NOC(C3=CC=CC=N3)=C2)COC1 |
C38H38O16 | COC(=O)C[C@H]1CC2=CC3=C(C(=O)[C@H]4C[C@]3(OC(C)=O)C3=C(O)C5=C(C(=O)[C@]6(O)[C@H](C)O[C@@H](CC(=O)O)C[C@]6(CC(C)=O)C5=O)C(O)=C34)C(O)=C2[C@H](C)O1 |
C15H21NO5 | C[C@H](CO)C[C@@]1(C)OC(CC2CC(=O)N=C(O)C2)=CC1=O |
C31H42N2O5 | CC(=O)C1CCC2C3CCC4=C/C(=N\OCC(=O)NCCC5=CC=C(O)C(O)=C5)CC[C@]4(C)C3CC[C@]12C |
C18H20N4O3 | O=C(NCC1=NOC([C@@H]2CCC(=O)N2CC2=CC=CC=C2)=N1)C1CC1 |
C19H22O6 | CCCC1=CC(=O)OC2=C3CCC(C)(C)OC3=CC(OCC(=O)O)=C12 |
C53H98O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C30H37NO6 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)=CC=C12 |
C31H46O6 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC=C5C[C@@H](OC(=O)CCC(=O)O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C31H40N2O5 | C[C@]12C=C/C(=N\OCC(=O)NC(CC3=CC=CC=C3)C(=O)O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O |
C19H13NO5 | COC1=C(O)C=CC2=CC3=C4C=C5OCOC5=CC4=C(O)C=[N+]3C=C12 |
C23H22N4O2 | CCN(CC)C1=NC(=O)N(C2=C(C3=CC=CC=C3)OC(C3=CC=CC=C3)=N2)C=C1 |
C27H35BrO3 | CC(C)=CCC/C(C)=C/CC[C@@]1(C)[C@@H]2CC3=CC(C(=O)O)=CC=C3OC=C2CC[C@@H]1Br |
C41H40O23 | CC(=O)O[C@@H]1C(COC(=O)CC(=O)O)O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](COC(=O)C=CC5=CC=C(O)C=C5)[C@@H](O)C(O)C4O)C=C23)C(O)[C@H]1O |
C30H42O9 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](C[C@@H](O)[C@]5(C)[C@@H](C6=COC(=O)C=C6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O |
C13H14N6.ClH | Cl.NC1=NC(NCCC2=CC=CC=C2)=C2N=CNC2=N1 |
C57H91N5O12 | C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](C[C@@H]6[C@@H]([C@H](C[C@H](CNC7CCCC7)[C@@H](N)O)C7=CNC=N7)NC(=O)C67CCCC7)[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 |
C58H112O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C28H39NO14 | COC1=CC2=C(C=C1O)[C@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3CCN(C2)[C@H]31 |
C16H24N2O7 | CO[C@@H]1CC[C@](C)(O)C(C(=O)C2(C)/N=C(/O)CC[C@H](N)C(=O)O2)=C1O |
C19H16O6 | COC1=CC(O)=C2C(=O)C3=CC4=C(OC(C)(C)C=C4)C(O)=C3OC2=C1 |
C10H12O5 | COC1=C(O)C(C)=C2CO[C@@H](O)C2=C1O |
C29H26O16 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1 |
C57H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C24H32N2 | N[C@H](/C=C\CCCC/C=C\[C@@H](N)CC1=CC=CC=C1)CC1=CC=CC=C1 |
C15H20O7 | OC/C=C\C1=CC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1 |
C38H43N3O5 | COC1=CC([C@@H]2C#CCNC3=CC(=CC=N3)CCC3=CNC=C3C[C@]3(C=CC=C[C@@H]3C)CC[C@@H](OC(C)=O)CC(=O)C2)=CC=C1O |
C37H61N5O10 | C=C1C[C@](OC)([C@H](O)C(=O)NC[C@@H]2C[C@H](O)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O2)O[C@H](C)[C@@H]1C |
C27H22ClNO5 | COC(=O)[C@@H](CC1=CC=CC=C1)N1COC2=CC=C3C(=O)C(C4=CC=C(Cl)C=C4)=COC3=C2C1 |
C35H64O7 | CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 |
C22H22N4O3 | COC1=CC=C(C2=NNC(C(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)=C2)C=C1 |
C17H26O5 | C1CCC2(CC1)O[C@H]1OC[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O2 |
C30H32O9 | COC1=C(OC(C)=O)C=C2OC3=CC(OC(C)=O)=C(CC=C(C)C)C(OC(C)=O)=C3C(=O)C2=C1CC=C(C)C |
C27H35NO7 | COC1=CC=C([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)C(OC)=C1OC |
C23H17ClN2O3 | O=C1C(C2=CC=C(Cl)C=C2)=COC2=C3CN(CC4=CC=CC=N4)COC3=CC=C12 |
C25H27NO4 | CC1=CC=CC(O)=C1C(=O)C[C@H]1CC[C@H]2[C@@H]3C(=O)C4=C(C)C=CC=C4O[C@@H]3CCN12 |
C17H18O4 | CC1=CC2=C(C=C1O)C1=CC(=O)[C@@H](O)C(C)(C)C1CC2=O |
C19H14O3 | CC1=CC2=C(C(C)=CC(=O)O2)C2=C1C(C1=CC=CC=C1)=CO2 |
C26H25N3O4 | COC1=CC=C(CCNC(=O)C2=CC3=CC=CN=C3N(CC3=CC=CC=C3)C2=O)C=C1OC |
C39H48N4O6 | C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@H](C2=CC(N)=NC=C2CC(=O)N2C[C@@H](CNC)[C@@H]2CCC(C)C)[C@]12CC1=CC3=C(C=C1O2)OC(=O)C=C3 |
C49H94O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C26H23N3O5 | CN1C(O)=C(C(=O)C[C@@H](NC2=CC=CC(N)=C2)C2=CC=C3OCOC3=C2)C(=O)C2=CC=CC=C21 |
C20H30O3 | C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1 |
C17H27NO3 | CC(C)[C@@H]1[C@@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@H](CN(C)C)CC[C@@H]21 |
C14H24O2 | COC[C@@]1(O)C[C@@H]2[C@H]3CCC[C@]2(C)[C@]1(C)C3 |
C21H26O5 | CCCC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2CCC |
C16H18O6 | COC1=C(C)C(OCC=C(C)C)=C2COC(=O)C2=C1C(=O)O |
C22H27N3O5 | O=C(O)[C@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2CC3=CC=CC=C3CN2C1=O |
C18H17N3O5 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)NC1=CC=C(O)C=C1)C=N2 |
C23H24N2O3 | CN1C[C@]2(C(=O)C3=CC=CC=C3)CN(C)C[C@](C(=O)C3=CC=CC=C3)(C1)C2=O |
C54H86O27S2.2Na | C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4C(CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]31.[Na+].[Na+] |
C61H118O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C |
C13H17NO6 | O=C(O)[C@@H]1CCCN(CC2=C(O)C(=O)C=C(CO)O2)C1 |
C16H22O4 | COC1=CC(C)=C2C[C@@H](O)[C@@H](C(C)(C)O)CC2=C1C=O |
C38H54O17 | CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)C=C[C@@](C)(O)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OCC(C)C |
C17H24O12 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C3OC(C[C@H]12)O[C@H]3O |
C19H24O6 | CC1=C(O)C(C(=O)O)=C2O[C@@]3(O)CCCC[C@H]3[C@H]3O[C@H](C)[C@@H](C)C1=C23 |
C27H29NO4 | C/C=C/C1=C(C(=O)C2=C(O)C(C3=CC=C(O)C=C3)=CNC2=O)C=C(C)[C@H]2CC[C@H](C)C[C@H]12 |
C28H26ClNO7 | COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(OC4=C(Cl)C(OC)=CC(OC)=C4C3=O)[C@H](C)C2)C1C1=CC=CC=C1 |
C61H102O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C23H30O6 | C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1 |
C34H46N2O8 | COC1/C=C/C=C/C=C/CC(OC(=O)[C@H](C)NC(=O)CC(C)C)C(C)C(O)/C(C)=C\CCC2=CC(=O)C=C(/N=C(\O)C1)C2=O |
C22H32O5 | CO[C@@H]1O[C@@H](OC)C2=C1C=CC([C@@]1(C)CCCC(C)(C)C1)=C2[C@@H](C)C(=O)O |
C18H22N4O4 | OC[C@@H](O)[C@@H](O)[C@H](O)C(/C=N\NC1=CC=CC=C1)=N/NC1=CC=CC=C1 |
C28H33N3O4 | COC1=CC2=C(C=C1OC)CC(=O)N(CC(=O)NCCC1=CN(CC(C)C)C3=CC=CC=C13)C=C2 |
C48H92O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C |
C23H35NO6 | CCCCCC[C@H](C)/C=C(C)/C=C\C(=O)N[C@@H]1C[C@]2(O[C@H]1O)[C@@H]1O[C@@H]1[C@H](O)[C@@H]1O[C@@H]12 |
C23H33N5O5 | COC1=CC=C(NC(=O)NC[C@H]2O[C@H](CC3=NOC(CN4CCNCC4)=C3)CC[C@@H]2O)C=C1 |
C39H48N2O12S | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(/N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C(CO)S1)C4=C3C2=O |
C37H60N4O16 | CC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](N4C=CC(=O)NC4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@H]1O |
C32H39NO10 | CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)OC4=C(C(=O)OC(C5=CC=CN=C5)=C4)[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O |
C24H26N6O3 | CC1=CC=CC(C(=O)N2CCN3CC(=O)NC4=CC(C5=NC=NN5C)=CC=C4OC[C@H]3C2)=C1 |
C22H34O3 | C=C[C@@]1(C)CC[C@H](/C(=C/C[C@H]2OC2(C)C)COC(C)=O)C[C@@H]1C(=C)C |
C22H22O10 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1 |
C13H21NO4 | C/C=C(/C)C(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](O)[C@H](C1)N2C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.