formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C48H68N2O8 | CC1=C[C@@H]2/C=C(/C)CCC[C@@H](O)C(=O)[C@@H]([C@@H]3CC(=O)[C@H](O)CC/C(C)=C\[C@H]4C=C(C)[C@@H](C)[C@H]5[C@H](CC(C)C)NC(=O)[C@]54C3=O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C |
C13H20O4 | CCC(C)[C@@H](O)CC1=C(C)C(O)=C(C)C(=O)O1 |
C28H32O15 | COC1=CC(O)=C2C(=O)C3=C(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C=C(C)C=C3C(=O)C2=C1 |
C13H18O7 | COC1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1OC |
C24H33NO5 | CCCC[C@H](CC1=CNC=C1)[C@H](CC(=O)CCC1=CC=C(O)C(OC)=C1)OC(C)=O |
C15H14N2O3 | CC1(C)CC2=C(C#N)C(O)=NC(C3=CC=CO3)=C2CO1 |
C27H40O6 | COC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C |
C18H21NO6 | COC(=O)[C@H](NC(=O)COC1=CC=C2C(C)=CC(=O)OC2=C1)C(C)C |
C64H54O32 | CC(=O)OC1=CC(OC(C)=O)=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)=C4OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=C1 |
C15H16O4 | CC1=C(O)OC2=C1C[C@@]1(C)C(=C2)C(=O)C(=O)C[C@@H]1C |
C23H22N4O2 | CC(C)[C@@H]1NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)N2C1=NC1=CC=CC=C1C2=O |
C16H22O5 | C/C1=C/[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32CCC(=O)[C@H]1OC(=O)O |
C20H30O13 | COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC |
C13H19NO2 | C=C1CCN2CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
C19H22N2O | C=C[C@H]1CN2CCC1CC2[C@H](O)C1=CC=NC2=CC=CC=C12 |
C53H86O24 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@](C)(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)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 |
C54H85N7O6S2 | CNC[C@H](NC[C@H](C)O)[C@@H]1C2=C(CC[C@H]3CCC[C@@H]31)NC([C@@H](O)COC1=CC(CCC3=CC(CO)=C(CC[C@@H]4CC[C@H]5[C@H]6CSSC[C@@H](NC(=N)NC)[C@@H](C)CC[C@H]5[C@H](C4)C[C@H]6N)O3)=CC=C1O)=C2 |
C39H70O5 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C27H32N4O3 | COC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](C3=CC=CC=C3)N21 |
C22H28O4 | CC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)[C@H](O)CC(=O)[C@@]1(C)CC3 |
C24H25N5O4 | COC1=CC2=C(C=C1OC)CC(=O)N(CCC(=O)NC1=CC=C(CN3C=NC=N3)C=C1)C=C2 |
C28H32N4O6 | CNC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=O)CCCN1C(=O)[C@@H]2CC3=CC(OC)=C(OC)C=C3CN2C1=O |
C15H20O4 | C[C@@]1(CO)CCC[C@]2(C)[C@H]3C(=O)OC(=O)C3=CC[C@@H]12 |
C35H41N3O2 | CC(C)(C)C1=CC(CCC(=O)NC2=C3CCN(CC4=CC=CC=C4)C3=NC3=CC=CC=C23)=CC(C(C)(C)C)=C1O |
C42H46N2O19 | CC(C)CCC1=C[C@@H](C2=CC=C(N)N=C2)C2=C(C=C3OC(C4=CC(O)=C(O)C(CCO)=C4)=CC(=O)C3=C2O)O[C@]12O[C@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O |
C18H27N3O3 | CC(=O)N1C[C@@H]2CN(CC3=CC=CC=C3O)CCN2[C@](C)(CO)C1 |
C48H76N4O73S11 | O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O... |
C25H30N8O4 | COC1=C2OCOC2=CC2=C1[C@@H](C1=NN=NN1C1=CC=CC(C(=O)N=C(N(C)C)N(C)C)=C1)N(C)CC2 |
C49H94O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C32H35N3O6 | CC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C[C@@H]3COC5=CC=CC=C5O3)C(=O)[C@@H]24)C=C1 |
C29H41N7O4S4 | CSCC[C@@H]1NC(=O)C2=CSC(=N2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC1=N2 |
C62H120O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C26H28O16 | O=C1C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C22H37NO | CN[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C18H20N6O6 | COC(=O)[C@@H]1[C@@H](N2N=NC(C(N)=O)=C2C(N)=O)CCN1C(=O)C1=CC=C(OC)C=C1 |
C40H72O21 | CCCCC[C@@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[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[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@H]1O |
C27H29NO10 | COC1=CC=CC2=C1C(=O)C1=C(C=C3C[C@@](O)(C(=O)CO)C[C@@H](O[C@@H]4C[C@@H](N)[C@@H](O)[C@@H](C)O4)C3=C1O)C2=O |
C26H36O4 | CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H]1C(=O)CCC(=O)[C@H]13 |
C17H17NO5 | COC1=CC=C(N[C@@H]2OC(=O)C3=C2C=CC(OC)=C3OC)C=C1 |
C31H56O3 | C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]3(C)CC[C@]12C |
C15H24 | CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C |
C17H26Br2O3 | CC(=O)O[C@@H]1C=C(C)[C@H](CBr)O[C@@]2(C)CC[C@H](Br)C(C)(C)[C@H]12 |
C44H84O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC |
C17H15ClN2 | ClC1=CC=CC([C@H]2NCCC3=C2NC2=CC=CC=C32)=C1 |
C28H32O15 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)C4O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)C=C3O2)C=C1O |
C28H40O2 | CC1=C2C[C@@H](O)CCC2=CC2=C1CC[C@@]1(C)[C@@H]2C(=O)C[C@@H]1[C@H](C)/C=C/[C@H](C)C(C)C |
C43H72O14 | CO[C@H]1C=C2[C@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@H]([C@H](C)[C@H](O)[C@@H](C=C(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]12 |
C20H26O9 | C=C(C(=O)OC)[C@@H]1[C@H](O)[C@@H]2C(=O)CCC(=O)[C@@]2(C)C[C@@H]1OC(=O)C(=C)[C@H](O)CO |
C8H6Br4O2 | CC[C@@]1(O)C(Br)=C(Br)C(=O)C1=C(Br)Br |
C6H5N3O | C=CC1=NC=C2ON=CN12 |
C21H30O8 | CC(=O)O[C@H](C)CCC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@@H](C/C=C(\C)C(=O)O)C1=O |
C21H25NO8 | CO[C@@]12CC(=O)C(C(C)=NCCO)=C(O)[C@]1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2 |
C15H20N2O3S2 | CC(C)[C@@H](O)CCCCC1=NC(C2=NC(C(=O)O)=CS2)=CS1 |
C3H6BrNO4 | O=[N+]([O-])C(Br)(CO)CO |
C61H118O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C |
C20H24O5 | C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)OC)[C@H]2O |
C27H28O13 | C[C@@H]1O[C@@H](O[C@H]2C(=O)[C@@H](O)[C@H](C)O[C@@H]2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@H](O)[C@H](O)[C@H]1O |
C46H82O24 | CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[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]3O[C@@H](C)[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@@H]2O)[C@H](O)[C@H]1O |
C26H39N3O3 | COC1=CC=C(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@H]2C(C)C)C=C1 |
C43H44O23 | O=C(/C=C/C1=CC=C(O)C=C1)C1=CC(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C(CC2=C(O)C(O)(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)C1=O |
C72H114ClN13O25 | CC[C@@H](C)/C=C(C)/C=C\[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](OC)C2=CC=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2)C(=O)N2CC[C@H](Cl)C[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)N)... |
C28H48O4 | CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O |
C22H40N2O | CN(CCN)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C23H48NO6P | CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN |
C21H30O6 | COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CC(=O)C1=COC=C1 |
C35H52O5 | CC(C)=CCCC1(C)[C@H](C/C=C(\C)CO)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O |
C14H19N3O3 | C/C(=N\NC(N)=O)C1=CC(C)=CC=C1[C@H](C)CC(=O)O |
C41H70O5 | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC |
C31H26ClNO6 | CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2O1)OC(=O)C(CCC(=O)N[C@H](CC1=CC=C(Cl)C=C1)C(=O)O)=C3C |
C22H28O8 | COC1=CC([C@@H]2C[C@@H](O)C[C@H](CCC3=CC=C(O)C(OCO)=C3)O2)=CC(OC)=C1O |
C25H36O2 | CC#CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C21H21ClN2O3 | CN1CCN(CC2=C(O)C=CC3=C2OC(=O)C(C2=CC=C(Cl)C=C2)=C3)CC1 |
C21H21N3O5 | COC1=CC(NC(=O)[C@@]23CCC(=O)N2C2=CC=CC=C2C(=O)N3C)=CC(OC)=C1 |
C29H33BrClN9O8 | CN1C=C(Cl)C=C1C(=O)NCC(=O)N[C@H]1CNC(=O)[C@H](CC2=CNC3=CC=C(Br)C=C23)NC(=O)[C@@H](O)CNC(=O)[C@H](CC(N)=O)NC1=O |
C45H72O9 | C/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C(C)=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1 |
C32H48N2O4 | CC(=O)O[C@H]1[C@@H](NC(=O)C2=CC=CC=C2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12 |
C27H44O12 | CC1=CC[C@H](O)[C@@]2(C)[C@@H](OC(=O)C[C@](C)(O)CC(=O)O)C[C@@H](C(C)C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 |
C30H50O2 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 |
C14H20O4 | CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@@]12CCC3=O |
C25H42O2 | C/C1=C/CO[C@@]2(C)CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@H]2CC1 |
C41H44O14 | COC1=CC([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3C2=CC=C(OC34OCOC3=CC(=O)[C@@H]([C@@H]3OC[C@H]5[C@@H]3CO[C@H]5C3=CC=C(OC)C(OC)=C3)[C@@H]4O)C(OC)=C2)=CC=C1O |
C26H37NO6 | CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)C1=C(O)N(O)C=C(C2(O)CCC(O)CC2)C1=O |
C31H58O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC |
C15H24O2 | C=C1CC[C@@]2(O)C[C@@H]1[C@]2(C)[C@H](O)CC=C(C)C |
C20H28O12 | O=C(CC1=CC=CC=C1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C57H102O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C31H34N2O3 | CCOC1=CC(/C=C/[C@]23NC(=O)CCN2C2=CC=C(C)C=C2C3(C)C)=CC=C1OCC1=CC=CC=C1 |
C36H53NO9 | C/C=C\C=C\C1OC(O)([C@H](C)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C\C(=O)O)O2)CC(O)C1(C)C |
C25H25N3O3 | COC1=CC=C(C(=O)NC2=NC=C3C(=O)C[C@H](C4=CC=C(C(C)C)C=C4)CC3=N2)C=C1 |
C67H89N3O9 | CC[C@H]1C[C@@H]2C=C[C@H]1C[C@H](O)C[C@@]1(CCC[C@]13CCOC1(CCCCC1)C3)CN/C(N)=N/CC[C@@H]1[C@H](CO)CC[C@@H]3CC#COC4=CC=C(C=C4O[C@H]31)[C@@H]1OC3=CC(OC)=C4C5=CC(CC(C)C)=C(O)C=C5C[C@H]2C4=C3C[C@H]1O |
C42H46O22 | OC[C@@H]1O[C@@H](O[C@H]2CC3=C(O)C=C(O)C(C4=CC(O)=C(O)C=C4[C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C34H36O7 | COC1=CC=C(CCC(=O)C2=C(O)C=C(O)C([C@@H](C3=CC=C(O)C=C3)[C@@H](C)[C@H](C)CC3=CC=C(O)C=C3)=C2O)C=C1 |
C40H52O11 | C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4COC5[C@H](O)C(COC(=O)CC6=COC=C6)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C |
C29H43N5O7 | CCC(C)[C@@H]1/N=C(/O)[C@@H](CC2=CC=C(OC)C=C2)/N=C(/O)[C@H](CCCCCC(=O)NO)/N=C(/O)[C@H]2CCCN2C1=O |
C20H16O4 | CCC1=CC=C2OC(=O)C=C(C3=CC4=CC=CC(OC)=C4O3)C2=C1 |
C47H90O5 | CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C35H56O9 | C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 |
C16H24O | COC1=CC2=C(C=C1C)[C@H](C)CC[C@H]2C(C)C |
C22H30N2O3 | C=C1CC[C@@H](C)[C@@](C)(CCC2=COC=C2)C/C=C\[C@@H]2C=NN[C@]12C(=O)OC |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.