formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C87H89NO4S2 | COC1=CC2=C3C4=C1OC[C@H]1C5CC6=CC(=CC=C6)CC6=CC(=CC=C6)CC6=CC(=CC=C6)[C@@H]6CC7=CC=C(C=C7CSSCCCOC7=C(O)C=C(C[C@@H]3[N+](C)(C)CC2)C4=C7)C[C@H]2CC3=CC=CC=C3[C@]3(CC[C@H](CC4=CC=CC=C4)C[C@@H]23)C2=CC=C(C=C2)C[C@H]1CC56 |
C59H60N4O8 | COC1=CC([C@@H]2CC(=O)C[C@H](OC(C)=O)CC[C@@]3(C=CC=C[C@@H]3C)CC3=CNC=C3C[C@@H](C3=CC=CC(O)=C3)C3=CC(=NC=C3)N(CCC(C)=O)C3=CC=CC4=CN2C=C34)=CC=C1OC1=CC=CC(O)=C1 |
C31H36N4O4.2ClH | Cl.Cl.O=C1C=C(CN2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)OC(CN2CCN(C/C=C/C3=CC=CC=C3)CC2)=C1O |
C15H14O3 | COC1=CC=C([C@H]2CC3=CC(O)=CC=C3O2)C=C1 |
C16H22O4 | COC1=CC=C([C@@]2(CC(=O)O)CCOC(C)(C)C2)C=C1 |
C22H27NO5 | CC(C)C1=C(O)C(=O)C2=C3C4=C(C(=O)CC[C@@]4(C)CC[C@@]21C)C(=O)N3CCO |
C26H43NO6 | CCN1C[C@]2(COC)CCC(OC)C34C5CC6[C@@H](OC)C5[C@](O)(C[C@@H]6OC)[C@@H](C13)[C@H](OC)C42 |
C36H34N2O7 | COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=C(OC4=CC5=C(C=C4OC)CCN=C5C2)C2=C(C=C3CC[N@@+]1(C)[O-])OCO2 |
C61H118O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C21H24N2O5 | COC1=CC=CC(C2=NO[C@@H](C(=O)NCCC3=CC=C(OC)C(OC)=C3)C2)=C1 |
C24H21ClN2O2S2 | CC1=CC(Cl)=CC=C1O[C@@H](C)C(=O)NC1=CC=C2N=C(SCC3=CC=CC=C3)SC2=C1 |
C20H28O5 | CO[C@@H]1O[C@@H]2CC[C@H]([C@@H](C)O)[C@H]2C2=C(O)C=C(CC=C(C)C)C(O)=C21 |
C25H40N2O2 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(N5CCCCC5)CC4)[C@H]3C[C@H]12 |
C20H30O5 | CCC(=O)O[C@@H]1C[C@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O |
C45H56O8 | C[C@@H]1C2OC([C@@H](O)[C@@](C)(O)[C@@H]3CC[C@@]45OCC#C[C@H](C6=CC=CC=C6)COC6CC[C@@]7(C)[C@H](C6)C(=O)C=C4[C@H]7[C@H]4CCC[C@]35C4CC#C[C@@H]2O)[C@@H]1CO |
C15H21ClO3 | CC1=C(O)C2=C(C(C)=C1CCCl)[C@@H](O)C(C)(CO)C2 |
C12H16N2O6 | CC1=CC=C([N+](=O)[O-])C=C1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O |
C41H44O22 | O=C1C=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3OC(CO[C@@H]4OC(C[O+]=C(O)C=CC5=CC=C(O)C=C5)[C@@H](O)[C@H](O)C4O)[C@H](O)C(O)C3O[C@@H]3OC[C@@H](O)C(O)[C@H]3O)C=C21 |
C71H125N17O23 | CCC(C)CC(C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CNC(C)=O)C(=O)N[C@H](C(C)C)[C@H](O)C(O)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CC(C)CC)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NC(C(OC)C(N)=O)C(=O)N[C@H](C(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H]1C)[C@@H](C)[C@@H](C)C(N)=O |
C21H34O11 | CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12 |
C23H28O6 | COC[C@H]1CC2=CC(OC)=C(OC)C=C2[C@@H](C2=CC=C3OCOC3=C2)[C@@H]1COC |
C27H25N3O5 | COC1=CC=C(C2C3=C(C[C@H]4C(=O)N(CC5=CC=CO5)CC(=O)N24)C2=CC=CC=C2N3)C(OC)=C1 |
C49H94O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C26H32O10 | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 |
C22H21ClN2O | CC1(C)CC(=O)C2=C(C1)[NH+]=C1C=CC=CC1=C2NCC1=CC=CC=C1Cl |
C25H33ClO6 | CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/CC1=C(O)C(Cl)=C(C)C(C=O)=C1O |
C53H102O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C15H14O3 | CC1=C(C)C2=CC3=C(OC=C3C)C(C)=C2OC1=O |
C24H32N2O4 | CCCCCCCNC(=O)C1=CC=C(CNC(=O)C2=CC=C(OC)C(OC)=C2)C=C1 |
C25H26N4O3 | CCOC1=CC=CC=C1/C=N/N1CC(=O)N2[C@@H](CC3=C(NC4=CC=CC=C34)C2(C)C)C1=O |
C20H19NO3 | COC(=O)C1=CN(CC2=CC=CC=C2)C(=O)C[C@@H]1C1=CC=CC=C1 |
C29H28N6O2 | CN1C=C(CN2C[C@@H]3C[C@H](C2)C2=CC=C(NC(=O)NC4=CC=CC(C#N)=C4)C(=O)N2C3)C2=CC=CC=C21 |
C46H68O7 | CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO |
C59H100O6 | 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)CCCCCCCCC/C=C\CCCCCCCC |
C35H58O9 | COCC(O)[C@@H]1O[C@@H](O[C@@H]2CC3=C4[C@@H](O)[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)[C@H](O)[C@H]1O |
C19H32 | CCCCCCCCCCCCCC1=CC=CC=C1 |
C20H28O5 | C=C[C@]1(C)C=C[C@@]2(O)[C@H](CC[C@@H]3[C@](C)(C(=O)O)C[C@H](O)C(=O)[C@]32C)C1 |
C11H10O5 | COC1=C(C)C=C(C=O)C(C=O)=C1C(=O)O |
C17H12N2O2 | O=C1NC2=C(C(=O)C3=CC=CC=C23)[C@H](C2=CC=CC=C2)N1 |
C14H20O10 | CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
C26H22O5 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C(OCC3=CC=C(C(=O)O)C=C3)=CC=C12 |
C24H34O8 | C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@H]([C@@H](OC(C)=O)[C@@H]3O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O |
C10H14O4 | C=C1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O |
C40H73O10P | CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC[C@@H](O)CO |
C19H26N6O5S | CS(=O)(=O)N[C@H]1C[C@H]2CN(C(=O)NC3=CC=CN=C3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 |
C45H64N4O11 | COC1=CC([C@H]2O[C@@H](CCC3=CC=C(O)C(OCNC[C@H](C)O)=C3)C[C@H](O)[C@@H]2CCO)=CC(OC[C@H]2N[C@@H](C)CC3(CCCC3)[C@]2(CC(=O)[O-])CC2=CC=[NH+]C(N)=C2)=C1O |
C18H30O5 | CCCCCCCCCCC(=O)[C@]1(O)[C@H](O)C=C[C@@H]1OC(C)=O |
C13H15NO3 | O=C(NCCC1=CC=C2OCOC2=C1)C1CC1 |
C23H30O5 | COC1=CC=C(C(=O)O[C@@H]2C=C(C)CC[C@]3(O)[C@@H](C(C)C)CC(=O)[C@]23C)C=C1 |
C41H28O11 | O=C(CC1=CC=CC=C1)OC1=C(C2=CC=C(O)C=C2)C(OC(=O)C2=CC=C(O)C=C2)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(=O)CC1=CC=CC=C1 |
C10H14O | CCOC1=C(C)C=CC=C1C |
C31H50O2 | CO[C@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]2C1(C)C |
C62H111N11O12 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C |
C27H38N2O6 | CC1=C(C)C2=C(OCC(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C=C3OC(C)(C)CCC3=C2OC1=O |
C20H32O2 | C=C[C@]1(C)CC[C@@]2(CO)C3=CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 |
C4H10N2O | CCN(CC)N=O |
C21H22N2O3 | COC(=O)C12CC3(C=CCN4CC[C@]5(C1=NC1=C(OC)C=CC=C15)[C@@H]43)C2 |
C15H24O4 | C/C(=C\C(=O)O)CC/C=C(\C)CCC[C@H](C)C(=O)O |
C33H42O15 | C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32 |
C34H26O23 | O=C(O[C@@H]1O[C@@H]2COC(=O)C3=CC(OC4=C(C(=O)O)C=C(O)C(O)=C4O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H](C1O)[C@@H]2O)C1=CC(O)=C(O)C(O)=C1 |
C24H18O5 | CC1=C(O[C@H](C(=O)O)C2=CC=CC=C2)C=CC2=C1OC(=O)C=C2C1=CC=CC=C1 |
C13H16O2 | CC(C)=CC(=O)OCCC1=CC=CC=C1 |
C30H44O5 | C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C=O)C(C)C |
C65H126O6 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC |
C24H27NO6S | CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC1=CC=C2C(=C1C)OC(=O)C1=CC=CC=C12 |
C17H27N5O16P2 | NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O |
C16H26N2O2 | CC1(C)C[C@]2(CCO1)N1C[C@@]3(C)C[N@]2C[C@@](C)(C1)C3=O |
C32H44N2O9 | CNC(=O)C(C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2OC3(C)O[C@@H](C=CC34CO4)[C@@H]2C)C(=O)N1C1CCC(O)C(C)O1 |
C24H33NO5 | C=C1C[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@@H]1O[C@@H]3[C@@H](OC(C)=O)[C@@H]24 |
C30H46O6 | C[C@@]12CC[C@@H]3[C@](C)(CC[C@@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1C(=CC(=O)[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2 |
C34H42O18 | CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1 |
C40H52O3 | CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C |
C20H30N2O5S | CC1=CC=C(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(=O)OC(C)(C)C)C=C1 |
C6H11NO2 | N[C@@H]1CCC[C@H]1C(=O)O |
C22H30N4O6S | COC1=CC=C(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C3=CC=CC=[NH+]3)CC2)C=C1 |
C19H17NO5 | COC1=CC=C(OC)C(C(=O)C2=C(NC(C)=O)C3=CC=CC=C3O2)=C1 |
C20H23N5O5S | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)N[C@H](C(=O)NC1=NC=CS1)C(C)C)C=N2 |
C22H35N3O3 | COC1=CC=C(CCNC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)C=C1OC |
C14H20N2O3 | CN1[C@@H]2CC[C@H]1[C@@H](OC(=O)C1=CC=CN1C)[C@@H](O)C2 |
C6H5N3O | NC1=COC=C2N=NC=C21 |
C33H47NO9 | CCC(C)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O |
C18H16O5 | C[C@]1(O)C2=CC=C3C(=O)CCC3=C2C(=O)C2=C1C(CCO)=CO2 |
C6H4O4 | O=C1C=C2COOC(=C1)O2 |
C26H28N2O4 | CO[C@@H]1C=C[C@@]23C4=CC5=C(C=C4CN(CCC4=CC=CC=C4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 |
C11H9Br2NO3 | CC1=N/C(=C/C2=CC(Br)=C[C@@H](Br)[C@H]2O)C(=O)O1 |
C35H48N8O7 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O |
C85H166O17P2 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C23H45N5O14 | NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O |
C45H68N10O15 | CCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 |
C24H32O8 | C=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)OC=C2[C@H](C/C=C(\C)COC(C)=O)OC(=O)C[C@H]21 |
C15H18O3 | C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@H](C)CC3=O |
C15H24O2 | CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO |
C35H52N6O6S2 | COC1=CC2=CC(=C1O)CN1C[C@@](CC3=CC=NC(N)=C3)(CC1=O)C[C@H](N=C(N)N)CSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2 |
C17H22O4 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(COC(C)=O)[C@@H]3C[C@H]12 |
C33H40O22 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C40H49NO15 | CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O3)[C@@H](C)O2)C2=C(O)C3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2[C@@H]1O |
C20H30O2 | CC(C)=CCC[C@H](C)[C@H]1CC/C(C)=C/C/C=C(/C=O)[C@@H]1C=O |
C36H71NO2 | CCCCCCCCCCCCC/C=C/C[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCC |
C21H28O8 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 |
C20H20N2O5 | COCN1C(=O)N(COC)C(=O)C(C2=CC=CC=C2)(C2=CC=CC=C2)C1=O |