formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C27H30O16 | O=C1C=C(C2=CC=C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C2)OC2=CC(O)=CC(O)=C12 |
C15H24 | C=C1CCC[C@@]1(C)[C@]1(C)CC=C(C)CC1 |
C17H22N2O4 | C=C(C)CN1C(=O)N(C(C)C)C(=O)C2=CC(OC)=C(OC)C=C21 |
C21H22N2O6 | COC1=CC=C(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC2=CC=CC=C2)C=C1 |
C10H22O | CCC(C)(C)[C@H](C)C(C)(C)O |
C20H32O2 | C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@]2(C)O[C@H]2CC1 |
C18H20N2O2 | COC1=CC=C(C2=CC=C3[C@H]4CNC[C@H](C4)CN3C2=O)C=C1 |
C17H22N4O2 | CC(C)NC(=O)CNC(=O)N1CCC2=C(C1)NC1=CC=CC=C21 |
C10H14O4 | COC1=CC(=O)OC(C[C@H](C)O)=C1C |
C15H16N2O3 | C=CCO[C@H]1C[C@@H]2C(=O)NC3=CC=CC=C3C(=O)N2C1 |
C43H86NO8P | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C26H42O10 | C=C1[C@@H]2C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23C[C@@H](CC[C@@]12O)[C@](C)(O)C3 |
C21H30O6 | COC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)[C@H](O)[C@H](O)[C@@]12C |
C6H6N2O4 | CC(O)=C1C(=O)NC(=O)NC1=O |
C20H21N5O3 | CN1C[C@@H](NC(=O)COC2=CC=CC=C2)C[C@H]1C1=NC(C2=CC=NC=C2)=NO1 |
C16H26O3 | CCC1=CC(C)=C(CCCCCCCCC(=O)O)O1 |
C16H17NO4 | O[C@@H]1C=C[C@@]2(O)[C@H](C1)N1CC3=CC4=C(C=C3[C@@H]2C1)OCO4 |
C33H39ClN4O4 | CN(CCCN1C(=O)[C@H]2[C@@H](C(=O)NC3=CC=C(Cl)C=C3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)CC1=CC=CC=C1 |
C25H20ClN3O3 | COC1=CC=C(OC2=NC=C(C3=CC=C(C(=O)NCC4=CC=C(Cl)C=C4)C=C3)C=N2)C=C1 |
C29H42O9 | CC(C)[C@H]1CCC(CO)=C[C@@H]1C=C(CO)C(=O)OC[C@]1(O)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)COC(=O)[C@@H]21 |
C10H14ClN | CC(C)(N)CC1=CC=CC=C1Cl |
C89H172O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C22H37NO4 | CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)NCCO |
C39H44N2O8 | COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=C(O)C(OC)=CC4=C3C[C@H]3C5=C(CCN3C)C(O)=C(OC)C(OC)=C45)C=C1)N(C)CC2 |
C25H29NO4 | CN(C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)[C@@H](CC1CCCCC1)C(=O)O |
C24H18O12 | OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(C4=C(O)C=C(O)C=C4O)C(O)=C3)C(O)=C2)C(O)=C1 |
C19H26O13 | COC1=CC(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)=CC=C1O |
C20H30O4 | CCCCCC=CCC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)O |
C16H12O4 | COC1=CC=CC2=C1C(=O)C1=C(C)C=C(O)C=C1C2=O |
C37H76 | CCCCCCCCCCCCCCCC[C@H](C)CCCCC[C@H](C)CCCCCCCCCCCC |
C15H20O4 | CC1=COC2=C1C(=O)[C@H]1[C@](C)(C2)[C@@H](O)CC[C@]1(C)O |
C15H20O3 | C=C1C(=O)O[C@]23[C@H]4O[C@@]4(C)CC[C@H]2[C@H](C)CC[C@@H]13 |
C17H20O4 | COC1=C(C)C=C2C(C(C)C)=CC(O)=C(C=O)C2=C1OC |
C24H15Br2NO2 | O=C1[C@@H]2[C@@H](C(=O)N1C1=CC=CC=C1Br)C1C3=CC=CC=C3C2(Br)C2=CC=CC=C21 |
C55H102O6 | CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C15H19Br3O3 | C#C[C@@H]1O[C@@H]2C[C@H]1O[C@@H]2[C@@H](Br)[C@H]1O[C@@H](CC)[C@H](Br)C[C@@H]1Br |
C17H18O10 | CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2O)[C@H](O)[C@@H](O)[C@@H]1O |
C19H10O7 | CC1=C(O)C(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)C1=O |
C23H30N2O2 | COC1=CC=C([C@H](CNC(=O)C2=CC=CC(C)=C2)N2CCCCCC2)C=C1 |
C24H23NO5 | COC1=CC=CC=C1CNC(=O)CC1=C(C)C2=CC3=C(OC=C3C)C(C)=C2OC1=O |
C15H18O | CC1=CC=C[C@@]2(C)CC3=C(C[C@H]12)C(C)=CO3 |
C45H86O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C19H14Br2N2O4 | O=C1O[C@H](N2C(=O)CC[C@H]2C(=O)NC2=CC=C(Br)C=C2Br)C2=CC=CC=C12 |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C5H8O3 | O[C@H]1[C@H](O)C=C[C@@H]1O |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C26H22N4O3 | O=C(C1=CC=C(N2C=NC3=CC=CC=C3C2=O)C=C1)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C23H27NO4S | CSC1=CC=C([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)C=C1 |
C28H40O2 | CC1=C2C[C@@H](O)CCC2=CC2=C1C(=O)C[C@]1(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]21 |
C12H20O11 | CO[C@@H]1CO[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
C38H43NO11 | CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](C3=CC4=CCN=C4C=C3)C2)C2=C(OCCCO)C3=C(O[C@H]([C@](C)(O)CCCO)C3)C(CO)=C2O1 |
C33H39ClN2O8 | CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](CC2=CC=C(O)C(Cl)=C2)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)OC1=O |
C27H42O8 | CC[C@H]1O[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C |
C25H35NO5 | CCCCCNC(=O)OC[C@]12CO[C@@H](C3=CC4=C(C=C3)OCO4)[C@H](C(C)=C[C@@H]1C)[C@H]2C |
C48H78O20S | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C30H58NO7P | CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C |
C14H8O5 | O=C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(O)C=C12 |
C15H26O3 | C[C@H]1[C@H](O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C |
C22H33ClO2 | C=CC[C@H](O)[C@H](C)C[C@H](C)CC[C@@H](O)C/C(=C\Cl)CC1=CC=CC=C1 |
C17H25NO4 | CCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OCC(C)C)[C@H]3C1=O |
C27H44O9 | CC(C)(O)[C@H](O)C[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@@H](O)[C@]4(C)[C@H]3CC[C@]12C |
C24H35N3O3S2 | CN(C)CCNC(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(C1=CSC=C1)=N2 |
C25H38O4 | CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@H](O)CC/C(C)=C/CC1 |
C22H28N2O6 | CC[C@H]1CN(CC[C@@]2(O)C(=O)NC3=CC=CC=C32)C(=O)C[C@@H]1/C(=C\OC)C(=O)OC |
C40H62N6O11 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)C(OC(=O)C(O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC |
C16H12O6 | O=C1C2=CC=C(O)C=C2O[C@@H]2C3=CC(O)=C(O)C=C3CO[C@H]12 |
C6H9NO2 | CC(=O)OC(C)(C)C#N |
C57H68N4O11 | CCNCOC1=CC(OCCNC)=C2CCC3=C4C(=CC5=C3[C@@H](O)[C@H](C3=CC(OC)=C(O)C(OC[C@H](CO)[C@]67C[C@@H](CN8C(=O)C=CC8=O)C8(CCCC8)C[C@H]6CCC6=CC=CC=C67)=C3)CO5)N[C@@H](O)C1=C24 |
C30H44O8 | CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)C2)O[C@@H](C)[C@@H]1O |
C24H25NO5 | CC1CCN(CC2=C(O)C=CC3=C2OC=C(C2=CC=C4OCCOC4=C2)C3=O)CC1 |
C20H18N4O2 | O=C(CCCN1C=NC2=CC=CC=C2C1=O)NC1=CC=C2NC=CC2=C1 |
C20H22O4 | C[C@@]12CCC[C@]3(C)C4=C(C=C5OC(=O)C=C5CC4)C[C@@H](OC1=O)[C@@H]23 |
C28H44O | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 |
C15H16N4O3 | C=CCN1C(=O)[C@H]2CN(C(=O)C3=CC=CN=C3)CCN2C1=O |
C11H14BrNO2 | CN[C@@](C)(C(=O)OC)C1=CC=C(Br)C=C1 |
C18H32N4O9 | CC(=O)N(O)CCCCCNC(=O)[C@@](O)(CC(=O)O)CC(=O)NCCCN(O)C(C)=O |
C67H130O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC |
C21H22O6 | COC1=CC(/C=C2/C(=O)OC[C@H]2CC2=CC=C(OC)C(OC)=C2)=CC=C1O |
C46H88O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC |
C12H20O3 | C/C=C/C=C/CCC(=O)C[C@@H](O)CCO |
C17H15NO5 | O=C(O)C1=CC=C(NCCC(=O)C2=CC=C3OCOC3=C2)C=C1 |
C21H20O10 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C12 |
C24H22 | CC[C@H]1CCC2=C1C=CC1=C2C=CC2=C3C=CC=C(C)C3=CC=C12 |
C17H17NO3 | O=C(CC1=CC=CC=C1)NC[C@H]1COC2=CC=CC=C2O1 |
C22H23NO6S | CCCC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C=CC(=O)OC2=C1 |
C32H50O4 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C(=O)O)[C@]3(C)CC[C@H]2C1(C)C |
C27H41NO3 | C[C@H]1CN=C([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C(=O)C1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C20H22N2O | CC1=CC=C(CN2CC[C@H](C3=NC4=CC(C)=CC=C4O3)C2)C=C1 |
C23H31NO4 | C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC1=C(O)C=C3C(=O)NCC3=C1O2 |
C23H29N5O5S2 | COC1=CC=CC(NC(=O)N[C@H]2CCN(C(=O)CSC)[C@@H]2C(=O)N[C@@H](CC2=CC=CS2)C(N)=O)=C1 |
C28H30O15 | CC(=O)OC[C@H]1O[C@@H](C2=C(O)C([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@H](O)[C@@H](O)[C@@H]1O |
C17H14O6 | COC1=CC=C(C2=COC3=CC(OC)=CC(O)=C3C2=O)C(O)=C1 |
C50H88NO8P | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC |
C15H24O | C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3[C@@H](C(C)C)[C@@H]3[C@@H]12 |
C8H6O6 | O=C(O)C1=CC(O)=CC(O)=C1C(=O)O |
C36H60O18 | CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
C72H131NO22 | CCCCCCC1/C=C(\C)[C@@H](O)C[C@@H](O)CCC[C@@H](O)[C@@H](C)[C@@H](O)C/C=C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]2C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)[C@](O)(CC(=O)O[C@H](C)/C=C/[C@H](O)C[C@H](O)CCC[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@@H]1O)O2 |
C21H19N5O3 | COC1=CC=C(CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)[N+](C)=C2N)C=C1 |
C10H16 | CC1=C[C@@H]2C[C@H](C1)C2(C)C |