formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C30H50O | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@H]12)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 |
C43H70NO8P | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC |
C28H24O13 | O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=CC2=O)C1=CC=C(O)C=C1 |
C25H28N6O4 | CC(=O)N1CCN(C2=CC(C3=NOC([C@@H]4CCCN4CC4=CC=C5OCOC5=C4)=N3)=CC=N2)CC1 |
C32H43NO4 | COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
C20H19NO5 | COCCN1C(=O)C(O)=C(C(=O)C2=CC=CC=C2)[C@@H]1C1=CC=CC(O)=C1 |
C26H29N3O6 | CC1(C)C=CC2=C(C=CC3=C2N[C@@]2(O[C@H](O)[C@@]45NC(=O)[C@]6(CCCN6C4=O)C[C@H]5C2(C)C)C3=O)O1 |
C67H118O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C19H19N3 | CC1=CC=C(C)C2=C(N)C3=C(N=C12)N(C1=CC=CC=C1)CC3 |
C51H60N4O6S2 | CNCCCC[C@@H]1CC[C@]23CSSCC4=C(C(N)N)C=C5C#CCC6=C(C=CN6)C(=O)C[C@H](C6=C(O)C=CC(=C6)CCOC6=C(O)C=CC(=C6)CCC(=O)/C=C/[C@]1(C[C@H]2O)C3)C5=C4 |
C36H54O6 | CO[C@]12CC[C@]3(CO1)[C@H]1CC=C4[C@@H]5[C@@H](C)[C@H](C)C[C@@H](OC(=O)C=C(C)C)[C@]5(C(=O)O)CC[C@@]4(C)[C@]1(C)CC[C@H]3C2(C)C |
C24H28N2O7 | CC[C@@H](C)[C@H](NC(=O)CNC(=O)CC1=C(C)C2=C(C=C(C)C3=C2OC=C3C)OC1=O)C(=O)O |
C21H27N3O3 | COC1=CC=C2NC3=C(CN(C(=O)CCC(=O)NC4CCCC4)CC3)C2=C1 |
C14H10N4O6 | O=C(NNC(=O)C1=CC=CC=C1[N+](=O)[O-])C1=CC=CC=C1[N+](=O)[O-] |
C17H27NO2 | COC1=CC=C([C@H](CN(C)C)C2(O)CCCCC2)C=C1 |
C8H10O2 | COC1=CC=CC=C1CO |
C14H11NO2 | OC1=CC=C2C(CC3=CC=CC=C3)=NOC2=C1 |
C27H44N4O7 | CC[C@H](O)CCCC/C=C\C=C\C(=O)N[C@@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C\[C@@H](C)NC1=O)[C@@H](C)O |
C14H22O3 | CCC[C@@H](O)[C@](O)(CC)C1=CC=C(OC)C=C1 |
C28H36O10 | CC(=O)OC[C@@]12[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@H]3C[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](O)[C@H]2OC(C)=O |
C23H30NO2 | C[N@@+]12CCCC[C@H]1[C@@H](COC(=O)CC1=CC=CC3=CC=CC=C13)CCC2 |
C15H27N3O2 | CC(=O)N1C[C@@H]2CN(CC3CC3)CCN2[C@](C)(CO)C1 |
C37H55NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@]5(CCC[C@]46CC[C@H](O)C[C@@H]6[C@@H](O)C5)[C@@H]3C[C@H]3C#CC[C@H]4CCC[C@H](C4)[C@]2(O)[C@H]13 |
C15H12O4 | OC1=CC=C2C(=C1)CCC1=CC3=C(OCO3)C(O)=C12 |
C6H11N3 | CN1C=NC=C1CCN |
C26H32O9 | CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](C3=COC=C3)OC(=O)[C@@H]3O[C@]321 |
C25H40N4O6 | CC[C@H](C)/C=C/C(=O)NC1=NC(=O)N([C@H]2CC[C@H](O[C@H]3C[C@H](O)[C@H](N(C)C)[C@@H](C)O3)[C@@H](C)O2)C=C1 |
C16H26O | CCC[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 |
C55H100O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C24H17Cl2NO4 | COC1=CC=C(C2=CC(=O)OC3=C4CN(C5=CC(Cl)=CC(Cl)=C5)COC4=CC=C23)C=C1 |
C20H28N4OS | CN(CC1=CC=CN=C1)CC1=NC(C2(O)CCN(C3CCC3)CC2)=CS1 |
C20H17NO3 | CC(C)C1=CC=C2OC(=O)C=C(C3=C(N)C4=CC=CC=C4O3)C2=C1 |
C19H22O7 | CC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@]213 |
C15H24O4 | CC(C)[C@@]1(O)[C@H](O)C[C@@]2(C)CC=C(C(=O)O)CC[C@@H]21 |
C50H72O2 | CC(C)=CC[C@@H](/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/C=C(C)/C=C/[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O |
C20H32O3 | C=C1CC[C@H]2[C@@](C)(C=O)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO |
C63H108O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C20H25N3O3 | COC1=CC2=C(C=C1OC)C1=CC(N3CCC(C)CC3)=NC(=O)N1CC2 |
C22H29N2O2 | COC(=O)[C@@H]1C[C@@]23CCC[N@+]4(C)CC[C@@]5(C6=CC=CC=C6N[C@@]15CC2)[C@@H]34 |
C20H28O7 | C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@@H](O)CC(CO)=C[C@H]2OC(=O)C(C)[C@H]12 |
C36H40N2O8 | CC(=O)OCC1=C[C@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)C4=CC=CC=C4NC(=O)C4=CC=CC=C4N)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C |
C41H68O14 | CC1(C)O[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@@H]1O |
C21H24N2O4 | COC1=C2OCOC2=CC2=C1[C@@H](C(=O)NC1=C(C)C=CC=C1C)N(C)CC2 |
C20H28O2 | CCC1=C(C)C=CC2=C1CCC1[C@](C)(C(=O)O)CCC[C@]21C |
C21H29NO4 | C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H](OC)C1=O |
C11H14O3 | C=CCC1=CC(O)=C(OC)C(OC)=C1 |
C47H76O13 | CO[C@H]1CCC(OC[C@@H]2CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)/C(C)=C/[C@H](C)C(=O)O)O4)O3)O[C@]23O[C@@H]([C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@@H]3C)OC1C |
C10H11BrN4O6 | O=C1NC(=O)C2=C(N1)N([C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)C(Br)=N2 |
C25H41NO3 | COC1=CC=C(CN(CC[C@]2(CCC(C)C)CCO[C@H](C(C)C)C2)C(C)=O)C=C1 |
C21H28N2O | CCCCNC1=C2C(=O)CC(C)(C)CC2=[NH+]C2=C(C)C=C(C)C=C12 |
C21H20N4O4 | C#CCO[C@H]1C[C@@H]2C(=O)N3CCN(C(=O)C4=CC=C(C#N)C=C4)C[C@H]3C(=O)N2C1 |
C32H24O10 | COC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(C4=C(OC)C=C(O)C5=C4OC(C4=CC=C(O)C=C4)=CC5=O)=C3)OC2=C1 |
C25H30Cl2N6 | CCCN1C(C2CCN(C)CC2)=NC(C2=CC=C(Cl)C(Cl)=C2)=C1C1=CC=NC(NC2CC2)=N1 |
C54H104O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C13H11N5O4 | CN1C(=O)NC(=O)C2=C1N=CN2CC1=CC=C([N+](=O)[O-])C=C1 |
C19H24BrNO6 | COC1=CC([C@H]2CC(=O)NC(C)=C2C(=O)OC(C)C)=C(Br)C(OC)=C1OC |
C43H50O16 | C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@](C)(CC(=O)O)CC3=CC=C4C(=O)C5=C(O)C([C@H]6C[C@@H]7O[C@H]8CC(=O)[C@@H](C)O[C@H]8O[C@@H]7[C@@H](C)O6)=CC=C5C(=O)C4=C3O)O[C@H]2C)CCC1=O |
C26H23BrN2OS | C#CCSC1=NC2=C(C(=O)N1C1=CC=CC(Br)=C1)C1(CCCCC1)CC1=CC=CC=C12 |
C17H14O5 | COC1=CC=CC(C2=C(O)C(=O)C3=CC=C(OC)C=C3O2)=C1 |
C42H66O15 | 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)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O[C@]6(O)OC(CO)[C@H](O)C(O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C66H128O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCC(C)C |
C10H18O | CC(C)=C1CC[C@H](C)C[C@H]1O |
C21H21BrO4 | CCOC(=O)C1=C(C)OC2=CC(Br)=C(OCC3=CC(C)=CC=C3C)C=C12 |
C26H36N6O4 | C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(N)=O |
C5H3BrN4O | OC1=NC(Br)=NC2=C1N=CN2 |
C19H27N3O | CC1=CC=C(CN2CCOC[C@H]2C2=NC(C(C)(C)C)=CN2)C=C1 |
C16H12N2O4S2 | COC1=CC=C(C(=O)CSC2=NC3=CC=CC=C3S2)C=C1[N+](=O)[O-] |
C5H4N2OS2 | NC1=C2SSC=C2N=C1O |
C13H26O2 | CC[C@H](C)CCCCC[C@@H](C)C(=O)OC |
C24H33NO6 | CC[C@H](C)[C@@H](CO)NC(=O)CC1=C(C)C2=C(OC)C=C3OC(C)(C)CCC3=C2OC1=O |
C10H14N4O11P2 | O=C1N=CNC2=C1N=CN2C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O |
C28H25NO5 | CCCCOC(=O)C1=CC=C(N2COC3=CC=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C2)C=C1 |
C25H25NO6 | CC1=C(CC(=O)NCC2=CC=C3OCOC3=C2)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3 |
C34H58Br2O2 | CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H](Br)[C@@]2(Br)C1 |
C20H15N3O6 | COC1=CC(C2=C(C(=O)C3=CC=C(O)C=C3)NC3=C2C(O)=NC(=O)N3)=CC=C1O |
C32H42O14 | CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@@H]4O[C@@]432)[C@]12COC(=O)C[C@@H]2O |
C21H30O3 | COC(=O)[C@]1(C)CCC[C@]2(C)OC3=CC=C(C(C)C)C=C3CC[C@@H]12 |
C15H24O12 | OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H](O)[C@@H](O)[C@@](O)(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@@H]1O |
C32H38O19 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C27H23N3O3 | CNC[C@@H](O)C1=CC=C(O)C([C@@]2(O)C3=CC=CC=C3[N+]3=CC=C4C(=C32)NC2=CC=CC=C24)=C1 |
C28H34O12 | C=C(C)[C@@H](C(=O)O[C@H]1C(=O)O[C@@H]2CC3=C(C)C(=O)C(O)=C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14)[C@H](C)O |
C29H44O7 | CC(=O)O[C@H]1C=C2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]34O)[C@@]2(C)C[C@@H]1O |
C26H34O12 | CC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@@]2(C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 |
C17H20O6 | CO[C@@]1(C)C(=O)C(OC2=CC(C)=CC(O)=C2C)=C(C)C(=O)[C@@H]1O |
C55H104O6 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C34H47N3O6S | COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)NC4CCCCCCC4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C7H6N2O5 | O=[N+]([O-])C1=CC=CC([N+](=O)[O-])=C1CO |
C30H46O4 | C[C@@H]1C(=O)C(O)=C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C |
C20H28O4 | CCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(O)C=C2O1 |
C38H42O5 | C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCC4=CC=CC(=C4)[C@H]4CC[C@H]5CC6=CC7=CC=C(C=C7C=C6[C@@H]4[C@H]5O)C[C@]13C)[C@]2(O)OC |
C26H28O15 | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C([C@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(O)=C12 |
C31H50O12 | CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CC[C@@H]1C)[C@@H](C)O |
C17H16O10 | CCOC(=O)C1=CC(OC)=C(O)C(O)=C1OC1=C(O)C=C(C(=O)O)C=C1O |
C29H27NO6 | CC1=CC(OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2)=C2C(C)=C(C)C(=O)OC2=C1 |
C27H30O8 | C=C(C)[C@@H]1COC2=C(C)C=C3OC4=C(C[C@H](OC(C)=O)C(C)(C)O)C=CC(O)=C4C(=O)C3=C2[C@@H]1O |
C27H40O4 | CC1=C(O)C=C(CCCCCCCCCCCCCCC2=CC(O)=CC(O)=C2)C=C1O |
C31H40O11 | CC(=O)O[C@@H]1C[C@@H](O)[C@]23CO[C@](C)(O[C@@H]4[C@@H]2[C@@]1(C)[C@H](OC(=O)C1=CC=CC=C1)[C@@H](O)C1=C(C)[C@H](O)C[C@@]14C(C)(C)O)O3 |
C10H12O3 | COC1=CC(C=O)=C(OC)C=C1C |
C37H45N3O11 | COC1=CC(C(CC(=O)NCC2=CC(=O)N(C)C(=O)N2C)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C15H20N2O3 | COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N1CCCC1 |
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