formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C39H64O15 | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 |
C13H16N4O5 | C[C@@H]1CC/C(=N\NC2=CC=C([N+](=O)[O-])C=C2[N+](=O)[O-])[C@@H]1CO |
C30H50O4 | CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@H]1O |
C23H37N5O | CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCN(C2=CC=CC=C2)CC1 |
C27H31N5O | COC1=CC=CC=C1C1=NN(C)C([C@H]2CN3CC[C@H]2C[C@@H]3CNCC2=CC=CC(C#N)=C2)=C1 |
C6H10N3O5P | N[C@@H](CC1=CN=CN1P(=O)(O)O)C(=O)O |
C22H30N2O2 | C[C@H](C1=CC=C(C=O)C=C1)[C@H]1C[C@@H]([C@@H]2CC[C@@H]3CCC[C@@H]3N2)[C@@]2(O)CN12 |
C20H20O6 | CC(C)=CCC1=C(O)C=C(O)C(C=O)=C1C(=O)C1=C(O)C=C(C)C=C1O |
C42H40N6O7 | CC1=CC(=O)C2=C(O)C3=C(C=C2O1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCC2=CC(N)=NC(C4=CC(N)=NC(CN5C=C6C=CNC6=C5)=C4)=C2)[C@@H]2C=C[C@@H](C2)[C@H]31 |
C15H16O6 | C=C(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)OC2[C@@]14C |
C12H16BrNO3 | C[N+](C)(C)[C@@H](CC1=CC=C(O)C(Br)=C1)C(=O)[O-] |
C39H54O6 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C15H19N3O5 | COC(=O)C[C@H]1C(=O)NCCN1C(=O)NC1=CC=CC=C1OC |
C23H25ClN2O3 | COC1=CC=C(C2(CNC(=O)CN3C=CC4=CC=C(Cl)C=C43)CCOCC2)C=C1 |
C12H9BrN2.ClH | CN1C=CC2=C3C=CC(Br)=CC3=NC2=C1.Cl |
C25H21N3O2S | O=C(C1=CC=NC=C1)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC4=CC=CC=C4S3)C(=O)N1C2 |
C17H25ClN2O3 | OC[C@@H]1O[C@H](CNCC2=CC=CC(Cl)=C2)[C@H](N2CCCC2)[C@@H]1O |
C32H44N2O7 | CCN1C[C@]2(COC(=O)C3=CC=CC=C3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 |
C21H17ClN2O3 | O=C1C(Cl)=C(N2C[C@@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)C(=O)C2=CC=CC=C12 |
C5H12ClN | C[C@H](CCl)N(C)C |
C17H26O4 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1 |
C25H33N3O2S | O=C(C1CCCCC1)N1CCC(O)(C2=CSC(CN3CCC4=CC=CC=C4C3)=N2)CC1 |
C16H21N3O4 | CC1=CC(C(=O)N2C[C@@H]3[C@H](OCC4CC4)C(=O)N(C)[C@@H]3C2)=NO1 |
C19H23N5 | CC1=NN(CCC#N)C(C)=C1[C@@H]1C=C[C@@H](NCC2=CC=CC=N2)C1 |
C27H50O3 | CCCCCCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H](OC)C(=O)O |
C23H27N5O6 | N#CC1=CC=C(C(=O)N2CCN(C(=O)CCCC(=O)O)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)C=C1 |
C24H23NO6 | CC1=CC(O[C@@H](C)C(=O)N[C@H](C(=O)O)C2=CC=CC=C2)=C2C3=C(CCC3)C(=O)OC2=C1 |
C20H21N3O2 | CCC1=CC=C(C2=NNC(C(=O)NCC3=CC=C(OC)C=C3)=C2)C=C1 |
C33H30O11 | COC1=C2C=C[C@]3(OC2=C(OCC2OC2(C)C)C2=C1C=CO2)O[C@H](COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O3 |
C33H52O10 | C[C@@H](CC[C@@]1(O)O[C@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@@]5(C)[C@H]4CC(=O)[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 |
C24H36O3 | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@@]21C |
C49H94O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C |
C45H55N3O9S | CC[C@H]1C[C@@H](S(=O)(=O)O)[C@H]2C=C3C[C@@H](C[C@H]4C[C@H](CO)CC#CC5=CC(O)=CC=C5[C@@H]3O4)[C@@H]2C2=CC=C(C=C2)[C@](C[C@H](CO)CCO)(N=C(N)N)OC2=CC=C1C=C2 |
C25H30O7 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(C)=C1[C@@H](OC(=O)/C(C)=C\C)[C@H]3O[C@@]3(C)[C@@H]12 |
C17H22O | C/C1=C/[C@@H](C2=CC=CC=C2)CCC(=O)CCCC1 |
C17H16N2O5 | COC1=CC=C2C(=C1OC)C(=O)O[C@H]2NC1=CC=CC=C1C(N)=O |
C31H48O5 | CC(C)(O)CCC1=C(O)C=C(CCCCCCCCCCCCCCC2=CC(O)=CC(O)=C2)C=C1O |
C19H14O4 | CC(=O)COC1=CC=C2OC=C(C3=CC4=CC=CC=C4O3)C2=C1 |
C19H28N2OS | C[C@H]1CC[C@](C)(C(=O)CN(C)C(=S)NC2=CC=CC=C2)C1(C)C |
C16H20O3 | C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1C1=CC=C2OCOC2=C1 |
C42H45N3O12 | O=C(O)[C@H]1[C@H](C[C@]23CCC[C@H]2CCC2=CC=CC=C23)C2=CC(O)=C(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2N1C(=O)/C=C/C1=CC=C(O)C(CC2=NCN=C2)=C1 |
C66H89N3O13S4 | COC1=CC(C[C@@H]2[C@H](O)C[C@@H](OCO)CCC3=CC4=C(O)C=C3[C@@H](C[C@H](O)C3=CC=CC5=CN(C=C35)COCCC[C@H]3NC(=O)[C@H]5CSSCC6NCCC#C[C@@]7(C[C@@H](C)CC[C@H]7CC[C@@H](O)[C@H]53)[C@H]3C[C@@H](CC[C@H]63)O4)SSC[C@@H]2O)=CC(OC)=C1O |
C24H38O6 | CC(=O)OCC1=CCC[C@@H]2[C@@](C)(CC/C(=C\CO)CO)[C@@H](C)C[C@H](OC(C)=O)[C@@]12C |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C45H49N3O14 | O=C(/C=C/C1=CC=C(O)C(CC2=NCN=C2)=C1)N1C2=CC(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2[C@H]2[C@H](C3(C4=CC=CC=C4O)CCCCC3)C(CCO)=C[C@]21C(=O)O |
C35H50O12 | CC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C=C[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)[C@@H](O)/C=C/C(C)(C)O)[C@H](O)C[C@@]12C |
C33H60O5 | CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC |
C20H18O10 | COC1=CC(C2=C(OC)C(=O)C3=C(O)C4=C(OCO4)C(OC)=C3O2)=CC(O)=C1OC |
C26H38O12 | CO[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC=C(COC(=O)/C(C)=C/CC[C@@H](C)CCO)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
C15H16O6 | O=C1C2=C(O)C=C(O)C=C2OC=C1[C@]1(O)CC[C@@H](O)CC1 |
C23H28N6O | CC1=C[C@@H](CNC(=O)C2=CN=CC=N2)[C@H](C(C)C)C[C@H]1CC1=NC2=CC=NC=C2N1 |
C37H74NO8P | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC |
C60H116O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C66H106O29 | CCC/C=C\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@... |
C37H51NO3 | C[C@]1(C2CCCC2)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@](N)([C@@H]2C#CCC2=CC(O)=CC=C2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@@H]41 |
C22H32O4 | C=C1[C@@H]2CCC3C(CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C2)[C@@H]1OC(C)=O |
C59H108O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C26H34O11 | COC1=CC([C@@H]2C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C=C3C[C@H](CO)[C@H]2CO)=CC=C1O |
C24H19NO6 | COC1=CC=CC=C1C1=C(C)OC2=CC(OCC3=CC=C([N+](=O)[O-])C=C3)=CC=C2C1=O |
C56H104O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C20H30 | CC(C)C1=CC=C2C(=C1)CC[C@@H]1C(C)(C)CCC[C@]21C |
C29H46O5 | CC(C)=CCCC(C(=O)O)=C1[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C |
C17H14O6 | CO[C@H]1OC2=CC(O)=CC=C2[C@H]2OC3=CC4=C(C=C3[C@H]12)OCO4 |
C15H23Br | CC1=CC[C@]2(CC1)C(C)=CC[C@H](Br)C2(C)C |
C54H80N4O12 | C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]2[C@@]4(C)[C@H]5[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]4CC[C@@]2(C)[C@@]13CCC#C[C@@H]5[C@H]1[C@@H]([C@H](CCCN)C2=CNC=N2)NC(=O)[C@H]1CO |
C63H108O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C17H14O6 | COC1=C(O)C=C2OC(C3=CC=CC=C3)=C(OC)C(=O)C2=C1O |
C44H82O13 | CCCCCCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCCCCCC)C(=O)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 |
C24H28O8 | C/C=C(/C)C(=O)OC[C@](C)(O)[C@H]1OC2=CC=C3C=CC(=O)OC3=C2[C@H]1OC(=O)CC(C)C |
C81H96N2O5 | C=C1CC[C@@H](C(=O)O)[C@H]2[C@H](O)CC34C5=C(C[C@H](C[C@H]6C=C[C@H]7C[C@]63CC[C@H]7CC3=CC=C(CCOC)C=C3)[C@]24C)C23CC[C@H](O)[C@@]4(C)CC=C[C@](C=C6C(=C7C=CC=CC7=C[C@H]62)CC2=CC(=CC=C2)C2=CC=C(N=C2)NCCC[C@H]1C1CCCCC1)(C5)[C@H]34 |
C17H26O4 | CC(=O)O[C@@H]1C=C(C)CC[C@@]2(O)[C@H](C(C)C)CC(=O)[C@]12C |
C9H19NO5S | COCCO[C@H]1COCCN(S(C)(=O)=O)C1 |
C21H23NO5 | COC1=CC2=C(C=C1OC)C(=O)CC1=CC=C3OCOC3=C1CN(C)CC2 |
C11H9NO3S | COC1=CC(C(=O)S)=NC2=C(O)C=CC=C12 |
C15H24O | C=C1CC[C@H](C(C)C)[C@H]2C=C(C)C[C@@H](O)[C@H]12 |
C15H14O9 | O=C(C1=C(O)C=C(O)C=C1O)[C@H](O)[C@H](O)C1=CC(O)=C(O)C(O)=C1 |
C19H34O7 | CC(=O)CC[C@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C |
C56H87N5O23 | CCCCCCC/C=C\CCCC(CC(=O)OC1CN(C)C(C(O[C@H]2C[C@H](O)[C@@H](CN)O2)[C@H]2O[C@@H](N3C=CC(=O)NC3=O)C[C@@H]2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)OC1OC(CC)C(OC)C(OC(=O)CCC(=O)O)C1OC |
C56H108O6 | CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C14H20O4 | CC1(C)C(=O)C=C[C@@]2(C)OO[C@H](/C=C/CO)C[C@@H]12 |
C44H68O19 | CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O[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 |
C40H54O10 | C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2([C@]23C[C@@H]4CC[C@H](O)[C@H](C)[C@@]4(C)[C@H](OC(=O)/C(C)=C\C)C2=C(C)C(=O)O3)C[C@@H]2CC[C@H](O)[C@H](C)[C@]21C |
C26H22O4 | C=CC1=CC=C(COC2=CC=C3C(C4=CC=C(OC)C=C4)=CC(=O)OC3=C2C)C=C1 |
C68H76O12 | C/C(CO)=C1\CCC2=CC=C(C=C2)[C@@H]2C=C[C@@H](C3=CC=CC4=C3CC[C@H]3CCC[C@H]5C=CC6=CC=CC=C6[C@]435)C[C@@H]2CC(=O)O[C@@H]2C3=C(C=CC4=C3OC(=O)C([C@H](CCO)COCO)=C4CO)O[C@@](C)(C3CCCCC3)[C@H]2OC1=O |
C15H20O7 | CC1=C[C@H]2O[C@@H]3C(O)(O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1 |
C18H25NO6 | C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23 |
C19H22O6 | COC1=CC(OC)=C(CCC(=O)C2=CC=C(OC)C(O)=C2)C(OC)=C1 |
C25H25NO8S | CCCOC(=O)C1=CC=C(OC2=COC3=C4CN([C@H]5CCS(=O)(=O)C5)COC4=CC=C3C2=O)C=C1 |
C21H22N2O3 | O=C1CC=C2[C@H]3C[C@@H]4N(CC[C@]45C4=CC=CC(O)=C4N1[C@H]25)C/C3=C\CO |
C13H16O2 | CC(C)=CC(=O)OCCC1=CC=CC=C1 |
C27H30O11 | COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(CC=C(C)C)=C3O2)C=C1 |
C34H52O6 | CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O |
C24H32N2O3S | COC1=CC=CC(CN2CC[C@@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@@H]2C2=CC=CS2)=C1 |
C30H51N5O9 | CC[C@@H](C)[C@H]1NC(=O)[C@H]2[C@@H](C)CCN2C(=O)[C@@H](C[C@H](O)CO)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O |
C17H19N5O2 | C=CCNC1=NC2=C(C(=O)NC(=O)N2C)N1CC1=CC=CC(C)=C1 |
C26H19NO3 | CC1=CC=CC(N2C(=O)[C@@H]3[C@H]4C5=CC=CC=C5[C@](C=O)(C5=CC=CC=C54)[C@@H]3C2=O)=C1 |
C20H20O3 | COC1=CC=CC2=C1OC(C(=O)CC1=C(C)C=C(C)C=C1C)=C2 |
C15H22O4 | CC1=CC[C@@H](O)[C@@]2(C)C1[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H]2O |
C20H27N3O2 | CC(C)N[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1CC1=CC=NC(C2=CC=CC=C2)=N1 |
C55H83N17O21S3.H2O4S | 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)NCCC[S+](C)C)=CS3)=CS2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)C2=CN=CN2)N=C([C@H](CC(N)=O)NC[C@H](N)C(N)=O)NC1=N.O=S(=O)(O)O |
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