formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C40H56O9 | C[C@H]1[C@@H](C)CCC[C@]2(O[C@H]3C[C@]4(O)C5=CC(=O)[C@H]6[C@@H](C7=CC(O)=CC(O)=C7)[C@@H](O)[C@@H](O)C[C@]6(C)[C@@H]5C5(CCCC5)C[C@]4(C)[C@@H]3[C@@]2(C)O)[C@H]1O |
C20H30O2 | C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=COC=C1 |
C24H34O6 | COC1=CC(OC)=C2C(=O)OC(CCCCCC[C@@H]3CC[C@]4(CC[C@@H](C)O4)O3)C2=C1 |
C27H37NO10 | CCC(C)C1OC(=O)[C@@H](NC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)C(C)(C)C(=O)C(CC(C)C)OC1=O |
C15H20N2O5S | COC(=O)C1=CC=CC=C1NC(=O)N[C@@H](CCSC)C(=O)OC |
C17H18O6 | COC1=CC2=C(CCC(C)(C)O2)C2=C1C(CC(=O)O)=CC(=O)O2 |
C26H24N4O3 | COC1=CC=C(C2=CC=C3[C@@H]4C[C@@H](CN(C(=O)NC5=CC=CC(C#N)=C5)C4)CN3C2=O)C=C1 |
C21H25ClN2O2 | COC1=CC=C([C@@H](CNC(=O)C2=CC=CC=C2Cl)N2CCCCC2)C=C1 |
C21H34O4 | COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC21)C[C@]4(O)CO |
C20H28O7 | C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC |
C9H16ClNO3 | CC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)[O-] |
C22H30N2O8 | COC1=CC=CC=C1NC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 |
C14H13NO6 | OC1=N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)C2=CC3=C(C=C12)OCO3 |
C59H108O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C43H74O2 | C#CC/C(O)=C\CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC/C=C/[C@H](O)C#C |
C18H30O3 | CC(C)CCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO |
C14H12O2 | O=C(C1=CC=CC=C1)[C@@H](O)C1=CC=CC=C1 |
C55H106O5 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC |
C23H26N4O5 | COCCN1CCN2C(=[NH+]C3=CC(N[C@H]4OC(=O)C5=C4C=CC(OC)=C5OC)=CC=C32)C1 |
C25H32O5 | C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C |
C18H23N7O4S2 | CC1=NC(C(=O)N2CC[C@H](NC(=O)C3=C(C)N=NS3)C[C@H]2C(=O)N[C@H](C)C(N)=O)=CS1 |
C27H28BrN3O4S | O=C(NC1=CC=C(Br)C=C1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(CC2=CC=CS2)C(=O)[C@@H]13 |
C22H34O3 | C=CC1=C(C)[C@@H]2C[C@@H](O)[C@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1 |
C27H38O3 | CC(C)=CCC/C(C)=C/[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O |
C30H42O8 | C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1OC(=O)/C=C/C=C/CCCCC)[C@@H]1O[C@]1(CO)C[C@]1(O)C(=O)C(C)=C[C@@H]21 |
C16H14O4 | COC1=CC2=C(C=C1O)C(C1=CC=CC=C1)=C(CO)O2 |
C23H31N3O | CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H](C1=CC=CC=C1)N1C=CC=C1 |
C45H66O10 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC |
C21H20ClN3O3 | CCCNC(=O)C1=CC(=O)N(CC(=O)NC2=CC=CC(Cl)=C2)C2=CC=CC=C12 |
C25H25NO6 | COC1=CC=C(CNC(=O)CC2=C(C)C3=C(C=C(C)C4=C3OC=C4C)OC2=O)C=C1OC |
C16H20O6 | C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)CC(C)=C1[C@@H](O)C(=O)[C@](C)(OC)[C@H]12 |
C61H86O18 | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](C[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14O[C@H](C(=O)CCO)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4 |
C11H10BrN5O | NC1=NC=C(C2=CCNC(=O)C3=C2C(Br)=CN3)N1 |
C17H22O | C=C[C@H](O)C#CC#CC/C=C\C=C/CCCCC |
C26H32O7 | C/C=C(/CO)C(=O)OC[C@@H](C/C=C/C1=CC=C(OC)C=C1)[C@H](O)C1=CC=C(OC)C(OC)=C1 |
C17H22N2O3 | COC1=CC=CC(C2N3C[C@]4(C)CN2C[C@](C)(C3)C4=O)=C1O |
C25H26N2O3 | COC1=CC=C(C2=CN3C=C(C4=CC=C(OC)C(OC)=C4)C4=C3N2CCCC4)C=C1 |
C16H29NO | C[C@@H]1CC[C@@H](CCC/C=C\[C@@H](C)O)N2CCC[C@@H]12 |
C55H62N8O8 | CC(=O)O[C@@H]1C[C@H](CCC2=CC=C(O)C(O[C@@H]3CC[C@@H]4CC[C@H]5CC6=[N+](C=C7N=CC=C76)[C@@H]6N=C(NCCCC7=CC=NC(N)=C7)N[C@]4(C3)[C@@H]56)=C2)O[C@H](C2=CC(O)=C(O)C(OCCC3=CC=CN=C3)=C2)C1 |
C20H22N2O3 | COC1=CC=C(C(=O)N2CCN(C(=O)CC3=CC=CC=C3)CC2)C=C1 |
C15H22O3 | CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2CO |
C41H70O5 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC |
C26H18O9 | COC(=O)CC1=C(C2=CC=CC=C2)OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C(O)=C4)OC3=C12 |
C17H22N4O5 | CC(C)[C@H](NC(=O)N1CC(=O)NC2=CC=CC=C21)C(=O)N[C@H](C)C(=O)O |
C19H22N2O | C[C@@H]1OC[C@@H]2[C@H]3C[C@H]4C5=NC6=CC=CC=C6[C@]52CCN4C[C@H]31 |
C18H24O4 | COC1=CC(C(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)=CC=C1O |
C42H76NO8P | CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC |
C15H14O3 | CC1=CC=C2C=C(C(C)C)C(O)=C3OC(=O)C1=C32 |
C19H21N3O2S | COC1=CC=C(OC)C(NC(=S)NCCC2=CNC3=CC=CC=C23)=C1 |
C27H27NO8 | COC1=CC(OC)=C2C(=C1)O[C@@]1(C3=CC=C(OC)C(O)=C3)[C@H](C3=CC=CC=C3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O |
C28H43N5O23P2 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2O[C@H](N3C=CC(=O)NC3=O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O |
C20H22N2O3 | CCOC(=O)[C@@H]1CN(N=O)[C@@H](C2=CC=CC=C2)C[C@@H]1C1=CC=CC=C1 |
C18H38O | CCCCCCCCCCCCCCCCCCO |
C13H10O3 | CC1=COC2=CC3=C(C=C12)C(C)=CC(=O)O3 |
C29H32O10 | C/C=C(/C)C(=O)O[C@H]1C2=CC3=C(OCO3)C(OC)=C2C2=C(C=C3OCOC3=C2OC)[C@H](OC(C)=O)[C@H](C)[C@@H]1C |
C43H54N2O14 | CC1O[C@@H](C2=CC=C3C(=O)C4=C(C(=O)C3=C2O)C2=C(C(CO[C@H]3CC(C)(N)[C@@H](O)[C@@H](C)O3)=C4)C(=O)C=C(C3(C)OC3C)O2)C[C@@H](N(C)C)[C@@H]1O[C@@H]1C[C@@H](O)[C@@H](O)C(C)O1 |
C29H26Br6N4O9 | O=C(NCCCOC1=C(Br)C=C(CCNC(=O)C2=NO[C@]3(C=C(Br)C(=O)[C@@H](Br)[C@@H]3O)C2)C=C1Br)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1 |
C20H16O5 | O=C(OCC1=CC=C(COC(=O)C2=CC=CC=C2)O1)C1=CC=CC=C1 |
C33H44O14 | CC(=O)OC[C@@]12[C@@H](OC(C)=O)C=C(C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)[C@](C)(OC(C)=O)[C@@H](C)OC(C)=O)[C@]21CO1 |
C21H30O4 | CO[C@@H]1C2=CC(C(C)C)=C(O)C(O)=C2C23CCCC(C)(C)[C@@H]2C1OC3 |
C22H23NO4 | CCCC1=CC(=O)OC2=C3CN(CC4=CC=C(OC)C=C4)COC3=CC=C12 |
C25H40O11 | CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C18H14O6 | COC1=CC=C(C2=COC3=CC(OCC(=O)O)=CC=C3C2=O)C=C1 |
C47H84O16P2 | CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCCCCC |
C20H28O4 | CC(C)(O)C1=CC=C2C(=C1)[C@H](O)C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C |
C13H18N2O7 | CC1=CC([N+](=O)[O-])=CC=C1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
C20H32O3 | C=C1[C@@H](O)CC[C@H]2C1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)O |
C26H46N2O4 | CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCOCC1 |
C28H32O4 | CC(C)=CCOC1=CC=CC2=C1OC1=CC=C(CC=C(C)C)C(OCC=C(C)C)=C1C2=O |
C31H20O10 | COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O |
C22H27N3O3 | O=C(CC1(N2C=CC=C2)CCOCC1)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C32H45N2O5 | CCCCC1=[O+]C(CCC2=CC=C(O)C(OC[C@H](O)[C+]3C=C([C@H](CNC[C@H](C)O)C4CCCC4)C=N3)=C2)=CC1 |
C30H50O | CC(C)=CCC[C@@H](C)C1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@@]12C |
C57H102O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C37H72O5 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C29H46O5 | CC(=O)OC/C(C)=C\CCC(C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
C21H24Br2N2O3.ClH | CC1=CC(Br)=C(OCC(O)CN2C[C@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)C(Br)=C1.Cl |
C15H24O3 | CC1=C[C@H]2[C@H](C(C)(O)CO)CC[C@@]3(C)OC1C[C@@H]23 |
C28H42O9 | CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C66H128O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C40H44O18 | OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2[C@H]2[C@H](C3=CC=C(O)C=C3)[C@@H](C3=CC(O)=CC(O)=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C45H89NO10 | CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
C9H15OS3 | C=CCSS/C=C\C[S@H+]([O-])CC=C |
C20H32 | C=C[C@@]1(C)CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 |
C15H20O4 | CC1(C)CCC[C@@H]2C(=O)O[C@H](C3=CC(=O)OC3)C[C@@H]21 |
C35H64O7 | CCCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H](CCCCC[C@@H](O)[C@H](O)CC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 |
C26H27NO7 | COC1=CC(OC)=C2C(C)=C(CC(=O)N3CCC(C(=O)O)(C4=CC=CC=C4)CC3)C(=O)OC2=C1 |
C31H29N3O3 | CC1=CC=C(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(O)=NC4=C(C)C=C(C)C=C43)[C@@]23C(O)=NC2=CC=CC=C23)C=C1 |
C15H18O3 | COC1=CC=C(C(=O)CC[C@@H]2CCCC2=O)C=C1 |
C21H21N3O3 | CN(C)C1=CC=C([C@H]2CC(C3=C(O)N(C)C4=CC=CC=C4C3=O)=NO2)C=C1 |
C27H35ClN2O4 | C=C(C)C1CC[C@@H](C)[C@@H]2[C@@H](OC(=O)C3C[C@@]4(O)C5=CC=CC(Cl)=C5N(C)O[C@H]4N3)CC(C)=C[C@H]12 |
C23H22N2O8 | CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(OCC(=O)NNC(=O)CCC(=O)O)C=C12 |
C44H78NO8P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C16H24O3 | CCCCCC/C=C/[C@@H]1CC2=C(CC[C@H](O)C2=O)O1 |
C63H110O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C41H61ClO11 | CC/C=C\C/C=C\C=C\C=C\C=C/[C@@H]1OC(=O)CC[C@@H](Cl)/C=C/[C@@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](C)[C@H](O[C@H]3CC[C@@H](C)[C@H](O)O3)[C@@H](C)O2)[C@H](C)O1 |
C16H17N3O2 | CC1(C)NC(C2=CC=CN=C2)=[N+]([O-])[C@]1(O)C1=CC=CC=C1 |
C31H34O12 | C=CC(C)(O)CC/C=C(\C)C(=O)OC[C@H]1OC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@H](O)[C@@H](O)[C@@H]1O |
C16H26O2 | CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21 |