formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C12H16N2O6 | CC(=O)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1O |
C55H106O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C15H22N2O5S | O=S(=O)(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)C1=CC=CC=C1 |
C55H94O25 | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O1)O[C@H]3C)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC |
C16H20O6 | COC1=CC(O)=C2C(=C1)C(=O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2O |
C56H75N9O9S2 | CC[C@H](C)[C@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S@+](C)[O-])NC1=O |
C19H30O8 | CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O |
C24H42N4O10 | CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\N2CCCCC2)[C@@H](CO)O[C@H](O)/C=N/N2CCCCC2)O[C@@H](CO)[C@H]1O |
C15H16O2 | COC1=CC=CC=C1COCC1=CC=CC=C1 |
C11H23NO2 | CN(C)C[C@@H](O)[C@H]1CCOC(C)(C)C1 |
C46H57N5O5 | NC1=N[C@@H](/C(=C\C(=O)O)[C@]2(NC3=CC=CN3)CC[C@H]3CC2[C@H]2[C@@H]4C=C[C@H](CCCCC[C@H](C=O)CCCO)[C@H]2C2=CC5=CC(CC=O)=CC=C5C=C2[C@H]34)CCN1 |
C19H26O6 | C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CCC=C(CO)[C@H](O)C[C@@H]12 |
C39H61NO13 | CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)CC)C[C@H](OC(C)=O)[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O |
C86H109N21O26S2 | CC[C@]1(O)C[C@@H]2C[N@@](CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)C5=CC=C(NCC6=CNC7=NC(N)=NC(=O)C7=N6)C=C5)C(=O)O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2... |
C24H28ClN3O3 | CC1=CC=C(C(=O)N2CCN3[C@@H](C2)CN(C(=O)C2=CC=C(Cl)C=C2)C[C@@]3(C)CO)C=C1 |
C37H70N14O11 | NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1/N=C1\N[C@@H]2[C@H](N1)C(=O)NC[C@@H]2O |
C23H24N2O8 | COC1=CC2=C(C=C1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@H]41)[C@@H]1[C@@H](OCC(=O)O)CC(=O)N2[C@@H]13 |
C19H24O4 | C=C(C)C(=O)O[C@@H]1CC[C@H]2C(=O)C3=C(C[C@]2(C)[C@H]1C)C(C)=CO3 |
C15H26O | CC1(C)C[C@@H]2C[C@@]3(C)C[C@H](O)CC2(C)C[C@@H]13 |
C27H46O | CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C23H36O14 | CCCCCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C35H42O14 | COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@]5(C)OC6([C@@H]7CC(=O)O[C@@H](C8=COC=C8)[C@]7(C)CCC6(O5)[C@]13C)[C@H](OC(C)=O)[C@@]4(OC(C)=O)[C@@H]2OC(C)=O |
C16H21N3O2 | CN(CC1=CC=CC=C1)CC1=CC(CC2(N)COC2)=NO1 |
C15H18N4O4S | CC(=O)NC1=CC=C(S(=O)(=O)N2CC[C@H](C3=NN=C(C)O3)C2)C=C1 |
C23H20ClN5O5 | CC1=CC(Cl)=C2NC(=O)[C@]3(N[C@H](CC(N)=O)[C@H]4C(=O)N(C5=CC=C(C(N)=O)C=C5)C(=O)[C@H]43)C2=C1 |
C26H34O10 | C/C=C(/C)C(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@@H](OC(=O)/C(C)=C\C)C1=CC(OC)=C2OCOC2=C1 |
C14H24N2O4 | COCCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21 |
C17H26N4O2 | CN1[C@@H](CCCO)CNC(=O)[C@@H]2[C@H]1CCN2CC1=CC=CC=N1 |
C40H61N4O5 | CCN[C@@H](COC1=CC(CCC2=CC(CO)C(CCCCCCCN)=[O+]2)=CC=C1O)[C+]1C=C2C(=N1)CC[C@H]1CCC[C@@H]1[C@@H]2CNC[C@H](C)O |
C16H23BrO5 | CC(C)(O)CCC[C@@](C)(O)CC(=O)C1=CC(O)=C(Br)C=C1O |
C27H46O2 | CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C |
C60H111NO18 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
C26H31NO5 | COC1=CC2=C(C=C1OC)[C@@H]1C[C@H](C[C@H]3CCCCN31)OC(=O)CCC1=CC2=C(O)C=C1 |
C25H30N2O3 | C=CCN1C(=O)N(CC=C)[C@H](CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@H]1CC1=CC=CC=C1 |
C20H30O3 | C=C(C=O)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O |
C21H23N3O3 | COC1=CC=C(C2=CNC([C@@H]3COCCN3CC3=CC=CC=C3O)=N2)C=C1 |
C31H40O11 | CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C |
C26H28O16 | OC[C@@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O |
C63H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C35H62O8 | CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@H](O)CCCCCCC(=O)CCCCC[C@H](O)CC2=C[C@](C)(O)OC2=O)O1 |
C14H15NO2 | CCOC(=O)C1=C(C)N2CCC3=C2C1=CC=C3 |
C9H15N3O2 | CC(C)C1=NOC([C@@H]2C[C@@H](O)CN2)=N1 |
C22H34O4 | COC/C(=C/C(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C |
C22H24N2O4 | CCCOC1=CC=C([C@H]2N[C@H](C(=O)O)CC3=C2NC2=CC=CC=C32)C=C1OC |
C56H76O17 | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H]5C[C@]6(C[C@@H]7O[C@]8(C[C@H](C)[C@@H]9OC(=O)C[C@@H]9O8)C[C@H](C)[C@@H]7O6)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C |
C19H22N2O2 | CC[C@@H]1/C(=N/O)C2=C(CCCC2=O)N2CCC3=CC=CC=C3[C@@H]12 |
C13H26N2O3 | CN[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1 |
C15H26O2 | C[C@H]1CCC=C2CC[C@@H]([C@@](C)(O)CO)C[C@]21C |
C26H34N2O6 | C[C@]12C=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O |
C19H19N3O2 | CC1=CC=C2N=C3COC[C@H](CNC(=O)C4=CC=CC=C4)N3C2=C1 |
C22H29NO8 | CC(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@H](OC(=O)C3=CC=CC=C3O)[C@@H]12 |
C19H26O8 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@H](C)CO)C[C@]1(C)[C@@H]2[C@H](C(=O)O)CC[C@H]1O |
C47H57N7O11 | C[C@@H]1C[C@@H]2C(=O)OC[C@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC3=C(O)CCC3=O)C(=O)N3CCC[C@@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N2C1 |
C32H38O8 | CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](O/C=C/C4=CC=CC=C4)[C@H](OC(=O)C4=CC=CC=C4)[C@]12C)[C@H]3O |
C33H40O19 | C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C2)=CC3=O)[C@@H](O)[C@H](O)[C@H]1O |
C17H21N5O2 | CCNC(=O)N1CC2=C(C[C@H]1C(=O)NCC1=CC=CC=C1)NC=N2 |
C15H24N2O | CC[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNCC1=CC=CO1 |
C18H26N2O3 | N[C@@H]1C2CO[C@H](O2)[C@H](N2CCC(CC3=CC=CC=C3)CC2)[C@H]1O |
C17H22O6 | CO[C@@]1(C)[C@H](O)C(=O)C(C)=C(OC2=CC(C)=CC(O)=C2C)[C@H]1O |
C16H26N2O3 | CCC(CC)C(=O)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1 |
C60H87N19O21S2 | CC1=C(C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC2=NC(C3=NC(C(=O)NCCCNCCC4=CC=CC=N4)=CS3)=CS2)[C@@H](C)O)[C@@H](OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(N)=O)C2O)C2=CN=CN2)N=C([C@H](CC(N)=O)NC[C@H](N)C(N)=O)NC1=N |
C40H36O11 | CC(C)=CCC1=C(C2=CC=C(O)C([C@@H]3C=C(C)C[C@H](C4=CC=C(O)C=C4O)[C@H]3C(=O)C3=CC=C(O)C=C3O)=C2O)OC2=CC(O)=CC(O)=C2C1=O |
C24H18ClNO3 | CC1=CC=C(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC=C(Cl)C=C4)=CC=C3O2)C=C1 |
C38H56O6 | CCC[C@](O)([C@@H]1O[C@@H]1[C@](C)(O)C(C)C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H](CCC3=CC=CC=C3)C[C@]12C |
C28H40O5 | CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C=O)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C |
C17H24N2 | C[C@@H]1C[C@H]2CC3=NC=CC=C3[C@@]3(C1)[C@@H]2CCCN3C |
C41H49NO8 | COC1=CC2=C(C=C1O)[C@H](C[C@H](O)[C@H](O)C1=CC=C3C=C(O)C=CC3=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 |
C24H21NO5S | CCOC(=O)C1=C(C2=CSC(C3=CC=CC=C3)=N2)C(=O)C2=CC(CC)=C(OC)C=C2O1 |
C16H26O4 | CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O |
C18H34N4O5 | CC[C@@H](C)[C@@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N(CCCCN)CCCCN |
C37H48O12 | C/C=C(\C)CO[C@H]1[C@]2(C)C[C@@]34O[C@]5(CC)OC6([C@@H]7CC(=O)O[C@@H](C8=COC=C8)[C@]7(C)CC[C@]6(O5)[C@]3(C)[C@H]2CC(=O)OC)[C@H](O)[C@@]14OC(C)=O |
C9H13N | CCNC1=CC=C(C)C=C1 |
C29H26INO2 | CC1=CC(I)=CC=C1N1C(=O)[C@@H]2[C@H]3C4=CC=CC=C4[C@H](C4=CC(C(C)(C)C)=CC=C43)[C@@H]2C1=O |
C19H26O3 | C[C@@]12CCC(=O)C[C@@H]1CC(=O)[C@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@@H]12 |
C19H28O2 | C=C[C@@]1(C)CC[C@H](C(=O)/C=C/[C@@H]2OC2(C)C)C[C@H]1C(=C)C |
C29H42O9 | CC1(C)OC(=O)C=C1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C |
C18H19NO5 | CC(=O)O[C@@H]1C=C[C@@]23C4=CC5=C(C=C4CN(C[C@H]2O)[C@H]3C1)OCO5 |
C46H82NO8P | CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C57H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
C55H106O6 | CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C35H64O7 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CC[C@H](O)CCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1 |
C22H29N3O3 | O=C(C1CCC1)N1CCN2[C@H](C1)C(=O)N(CC1=CC=CC=C1)C21CCOCC1 |
C29H25NO6 | O=C(N[C@@H](CC1=CC=CC=C1)C(=O)OC1=CC=C2C3=C(CCC3)C(=O)OC2=C1)OCC1=CC=CC=C1 |
C30H34O17 | COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[C@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]4O)C(OC)=C3O2)=CC=C1O |
C18H23N3O4S | COC1=CC=C(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NC4CC4)[C@H]3S2)C=C1 |
C31H50O5 | CO[C@H]1C=C2[C@@H]3[C@@H](C)[C@H](CO)CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12 |
C35H53NO9 | CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C1=NC[C@H](C)C(=O)C1 |
C11H10Cl2N4 | CC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C(Cl)=C1 |
C29H44N2O5 | CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O |
C17H15N3O2 | CC1=CC=CC(N[C@@H]2OC(=O)C3=C2C2=CC=CC=C2N3C)=[NH+]1 |
C32H48O6 | CCC[C@@H](CC(=O)O)C1=C2OC(O)=C(C(=O)[C@H](C)CC)C(=O)[C@@]2(CC=C(C)C)C[C@H](CC=C(C)C)C1(C)C |
C13H14O4 | CO[C@@]1(CC2=CC=C(O)C=C2)CC=C(O)C1=O |
C20H34N2O2 | CCCCCNC(=O)[C@@H]1[C@H](C(=O)NCCCCC)[C@@H]2C=C[C@H]1CC2 |
C22H30O4 | COC(=O)C[C@@H]1OO[C@@](C)(C/C(C)=C/C=C/CC2=CC=CC=C2)C[C@H]1C |
C27H42N4O4 | COC1=CC=CC=C1N1CCN(CC[C@@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1 |
C30H26O14 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OCC1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)[C@@H](O)[C@@H]1O |
C20H32O3 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O |
C27H34O10 | COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C |
C28H26N2 | CC1=CC=CC(C)=C1/N=C1\C2=CC=CC3=CC=C[C@@H](\C1=N/C1=C(C)C=CC=C1C)[C@H]32 |
C18H36N6O6 | CO[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CNC(N)=O |
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