MonarchInit/C3PO huggingface dataset:
Compound: oscr#7-CoA
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: oscr#7-CoA(4-)
SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: oscr#9(1-)
SMILES: C(CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O
Compound: oscr#9-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: oscr#9-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCO[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)O)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: diheptanoyl sn-dithiophosphatidylcholine
SMILES: C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC
Compound: N-nitrobis(2-hydroxypropyl)amine
SMILES: N([N+]([O-])=O)(CC(C)O)CC(C)O
Compound: arachidonoyl sn-monothiophosphatidylcholine
SMILES: C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC
Compound: heptanoyl sn-monothiophosphatidylcholine
SMILES: C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCC)COCCCCCCCCCCCCCCCC
Compound: palmitoyl sn-monothiophosphatidylcholine
SMILES: C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCC)=O
Compound: 3-thioureidopropionic acid
SMILES: C(CNC(=S)N)C(=O)O
Compound: 5'-GAGACCC-3' RNA fragment
SMILES: OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O
Compound: 5'-GAGAGACCCAC-3' RNA fragment
SMILES: O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C%21=NC=NC(=C%21N=C%20)N)[C@@H]([C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C(N=C(C=C%23)N)=O)[C@@H]([C@@H]%22O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%24[C@H](O[C@@H](N%25C%26=NC=NC(=C%26N=C%25)N)[C@@H]%24O)COP(=O)(O)O[C@@H]%27[C@H](O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]%27O)CO
Compound: 5'-GUGACCC-3' RNA fragment
SMILES: O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C(N=C(C=C8)N)=O)[C@@H]([C@@H]7OP(OC[C@H]9O[C@@H](N%10C(N=C(C=C%10)N)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C(N=C(C=C%12)N)=O)[C@@H]([C@@H]%11O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%13[C@H](O[C@@H](N%14C(NC(C=C%14)=O)=O)[C@@H]%13O)COP(=O)(O)O[C@@H]%15[C@H](O[C@@H](N%16C=%17N=C(NC(C%17N=C%16)=O)N)[C@@H]%15O)CO
Compound: Trp-Gly-Ile-His-His
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)NCC(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CC4=CNC=N4)=O)C(CC)C)=O
Compound: Trp-Tyr-Gly-Tyr-His-His
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC3=CNC=N3)=O)CC=4N=CNC4)=O)CC=5C=CC(=CC5)O)=O)CC=6C=CC(=CC6)O
Compound: 6-chloro-L-tryptophan
SMILES: C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)O)N
Compound: eruberin A
SMILES: COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O)=C(C)C(O1)=C23
Compound: itasetron
SMILES: C12=CC=CC=C1NC(N2C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4C)=O
Compound: 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone
SMILES: C12=C(C(=C3C(=C1)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)OC)O)OCO2
Compound: 2-octanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](CO)OC(CCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: all-trans-retinyl octanoate
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCC)=O)\C)\C)=C(C)CCC1
Compound: 6,7-dichloro-L-tryptophan
SMILES: C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)O)N
Compound: 2-dodecanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](CO)OC(CCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: all-trans-retinyl dodecanoate
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCC)=O)\C)\C)=C(C)CCC1
Compound: Butein 4'-arabinosyl-(1->4)-galactoside
SMILES: C=1(C(=CC(=CC1)/C=C/C(C=2C=CC(=CC2O)O[C@H]3O[C@@H]([C@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)CO)=O)O)O
Compound: Euchretin A
SMILES: C=1(C(=C(C2=C(C1CC=C(C)C)OC3=C(C2=O)C4=CC(=C5C(=C4O3)C=CC(O5)(C)C)O)O)CC=C(C)C)O
Compound: Okanin 4-methyl ether 4'-O-(6''-O-p-coumaroylglucoside)
SMILES: C1(=C(C(=C(C=C1)C(/C=C/C2=CC=C(C(=C2)O)OC)=O)O)O)O[C@H]3[C@H](C([C@@H](C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
Compound: Poriolide
SMILES: C=12C(=C(C3=C(C1)O[C@@H](CC3=O)C4=CC=C(C(=C4)C5=CC=C(C(=C5)C(=O)OCC6O[C@H]([C@H](C([C@@H]6O)O)O)O2)O)O)O)C
Compound: sophoraisoflavanone B
SMILES: C=1(C(=C(C2=C(C1)OCC(C2=O)C=3C(=CC(=C(C3)CC=C(C)C)OC)O)O)CC=C(C)C)O
Compound: isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C3)CO)[C@@H]5OCC(O)([C@@H]5O)CO
Compound: acacetin 7-O-[2'''-O-rhamnosyl]-2''-O-glucosylglucoside
SMILES: C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O
Compound: acacetin 7-O-[6''-O-glucosyl]-2''-O-(3'''-acetylrhamnosyl)glucoside
SMILES: C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)OC(C)=O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O
Compound: acacetin 7-glucuronosyl-(1->2)-glucuronide
SMILES: C=1(C=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@H](C([C@@H](C(O4)C(=O)O)O)O)O[C@H]5[C@H](C([C@@H](C(O5)C(=O)O)O)O)O
Compound: kaempferol 3-rhamnosyl-(1->3)(4'''-p-coumarylrhamnosyl)(1->6)-glucoside
SMILES: C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)O
Compound: rhamnocitrin 3-glucoside-4'-(2''-dihydrophaseoylglucoside)
SMILES: C=1(C=C(O)C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@@H]5O[C@H]([C@H](C(C5OC(=O)\C=C(\C)/C=C/[C@@]6([C@]7(CO[C@@]6(C[C@H](C7)O)C)C)O)O)O)CO)OC
Compound: rhamnocitrin 3-rhamninoside
SMILES: C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)OC
Compound: Salvianolic acid C
SMILES: O1C=2C(=C(C=CC2O)/C=C/C(O[C@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C=C1C4=CC(O)=C(O)C=C4
Compound: Euphornin
SMILES: C1=CC(C(C2(C(C=C(C(CC(C1(C)C)OC(C)=O)OC(C)=O)C)C(C(C2)C)OC(=O)C3=CC=CC=C3)O)OC(=O)C)C
Compound: quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside
SMILES: C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)OC)OC)OC
Compound: quercetin 3-glucoside-3'-sulfate
SMILES: C1=C(C=CC(=C1OS(O)(=O)=O)O)C=2OC3=C(C(C2O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)=O)C(=CC(=C3)O)O
Compound: quercetin 3-sulfate-7-alpha-arabinopyranoside
SMILES: S(OC=1C(=O)C=2C(OC1C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4OCC(O)[C@H](O)C4O)=CC2O)(O)(=O)=O
Compound: cefdaloxime
SMILES: [C@]12(N(C(=C(CS1)COC)C(=O)O)C([C@H]2NC(=O)/C(=N\O)/C3=CSC(=N3)N)=O)[H]
Compound: Broussoflavonol E
SMILES: C=1(C=C(C2=C(C1C(C)(C)C=C)OC(=C(C2=O)O)C3=C(C4=C(C(=C3)O)OC(CC4)(C)C)CC=C(C)C)O)O
Compound: Sumarotene
SMILES: C12=C(C=CC(=C1)/C(=C/C3=CC=C(C=C3)S(C)(=O)=O)/C)C(CCC2(C)C)(C)C
Compound: [(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-1-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O1[C@@]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)(C=4C5=CC([C@H]6OC=7C(C[C@H]6O)=C(O)C=C(O)C7)=CC(=O)C(O)=C5C(O)=C(O)C4)[H]
Compound: tematropium methylsulfate
SMILES: S(OC)(=O)([O-])=O.C=1C(=CC=CC1)C(C(=O)OC2C[C@@]3(CC[C@](C2)([N+]3(C)C)[H])[H])C(OCC)=O
Compound: Nympholide A
SMILES: C1(=C2C3=C(C(=C1)O)[C@](CC(OC[C@H]4[C@H](C(C([C@@H](O4)OC=5C(=C(C=C(C(=C(C2=O)O)O3)C5)O)O)O)O)O)=O)([H])C6=CC=C(C=C6)O)O
Compound: nicotine bitartrate
SMILES: C1=CN=CC(=C1)[C@@H]2CCCN2C.OC([C@@H]([C@H](C(O)=O)O)O)=O.O.O.OC([C@@H]([C@H](C(O)=O)O)O)=O
Compound: ceftiolene
SMILES: [H]C(=O)CN1C(=O)C(=O)NN=C1S\C=C\C1=C(N2C(=O)[C@@H](NC(=O)C(=N/OC)\C3=CSC(N)=N3)[C@@]2([H])SC1)C(O)=O
Compound: Peruvianoside I
SMILES: C1(=CC2=C(C(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)C(C[C@@H](O2)C4=CC(=C(C(=C4)OC)O)OC)=O)O
Compound: Bidenoside B
SMILES: C1(=CC(=C(C(=C1)OC)C(CCC2=CC=C(C=C2)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)=O)OC)OC
Compound: inophyllolide chromanol
SMILES: C12=C(C3=C(C(=CC(O3)=O)C4=CC=CC=C4)C5=C1C=CC(O5)(C)C)C(C(C)C(O2)C)O
Compound: apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)
SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@H](C([C@@H](C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C)O
Compound: lumaflavanone C
SMILES: C1(C(C(C2(C(C1=O)C(C3=C(O2)C(=C(C4=C3OC(CC4=O)C5=CC=CC=C5)O)C)C(C)C)O)(C)C)=O)(C)C
Compound: 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside
SMILES: C1(=C(C2=C(C(C(=CO2)C3=CC=C(C(=C3)OC)OC)=O)C(=C1)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C)OC
Compound: 4-hydroxyglenoblone
SMILES: C12=C(C(=C(C(C1(C)CC=C(C)C)=O)C(CCC3=CC=C(C=C3)O)=O)O)C=CC(O2)(C)C
Compound: Carpelastofuran
SMILES: C1=2C(OC3=C(C1=O)CC(OC=4C3=CC=C(C4)O)C(C)(C)O)=C(C5=C(C2O)CC(O5)C(O)(C)C)CC=C(C)C
Compound: Caohuoside D
SMILES: C12=C(C(C(=C(O1)C3=CC=C(C=C3)OC)O)=O)C(=CC(=C2CCC(C)(C)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O
Compound: cassiaoccidentalin A
SMILES: C=1(OC2=C(C(C1)=O)C(=C(C(=C2)O)[C@H]3[C@H](C([C@@H](C(O3)C)O)=O)O[C@H]4C([C@H]([C@H](C(O4)C)O)O)O)O)C5=CC=C(C=C5)O
Compound: plumerubroside
SMILES: C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC
Compound: myricetin 3-(3'''-6'''-diacetylglucosyl)-(1->4)-(2'',3''-diacetylrhamnoside)
SMILES: C1=C(C=C(C(=C1O)O)O)C=2OC3=C(C(C2O[C@H]4C([C@H]([C@H](C(O4)C)O[C@H]5[C@H](C([C@@H](C(O5)COC(=O)C)O)OC(=O)C)O)OC(=O)C)OC(=O)C)=O)C(=CC(=C3)O)O
Compound: 7,8,4'-trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside
SMILES: C1=CC2=C(C(=C1O)O)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
Compound: 7-hydroxy-2',4',5'-trimethoxyisoflavone 7-O-glucoside
SMILES: O(C1=CC2=C(C(C(=CO2)C3=CC(=C(C=C3OC)OC)OC)=O)C=C1)[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O
Compound: oleoside dimethylester
SMILES: COC(=O)C[C@H]1\C(=C/C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
Compound: 8-trans-[2-(6-Benzoyloxy-4-hydroxy-2-methoxy-3-methylphenyl)ethenyl]-5-methoxyflavan-7-ol
SMILES: C1(=C2C(=C(C(=C1)O)/C=C/C3=C(C(=C(C=C3OC(=O)C4=CC=CC=C4)O)C)OC)O[C@@H](CC2)C5=CC=CC=C5)OC
Compound: demethoxyisogemichalcone C
SMILES: C1(=C(C(=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C/C=C(\C)/COC(=O)/C=C/C3=CC=C(C=C3)O)O
Compound: artoindonesianin A
SMILES: C12=C(C(=C3C(=C1O)C=CC(O3)(C)C)C/C=C(\C)/CCC=C(C)C)OC4=C(C2=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O
Compound: 8-amino-8-demethylriboflavin 5'-phosphate
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O
Compound: 5-O-methylchamanetin
SMILES: C=1(C=C(C2=C(C1CC3=CC=CC=C3O)OC(CC2=O)C4=CC=CC=C4)OC)O
Compound: parvisoflavanone
SMILES: C=1(C=C(C2=C(C1)OCC(C2=O)C=3C(=C(C(=CC3)O)OC)OC)O)O
Compound: isograyanotoxin II
SMILES: [C@@H]12CCC=3[C@]([C@@H]1O)(C[C@H]([C@]4([C@](C3C)(C[C@@H](C4(C)C)O)[H])O)O)C[C@@]2(C)O
Compound: 8-prenyllepidissipyrone
SMILES: C1(=C(C2=C(C(=C1O)CC=C(C)C)OC(CC2=O)C3=CC=CC=C3)O)CC4=C(C(=C(OC4=O)CC)C)O
Compound: 5-hydroxy-6,7,3',4',5'-pentamethoxyflavanone 5-O-rhamnoside
SMILES: C=1(C(=C(C2=C(C1)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)OC
Compound: exiguaflavanone E
SMILES: C1=C(C2=C(C(=C1OC)CC(C(=C)C)CC=C(C)C)OC(CC2=O)C3=CC(=C(C=C3O)O)OC)O
Compound: 2-(1,3-benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
SMILES: C1=2C(OC(=C(C1=O)OC)C=3C=C4C(=CC3)OCO4)=C(C(=C(C2OC)OC)OCC=C(C)C)OC
Compound: gemichalcone B
SMILES: C1(=CC=C(C=C1)/C=C/C(=O)OC/C(/C)=C\CC2=C(C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O
Compound: 3'-geranyl-3,4,2',4'-tetrahydroxy-6'-methoxydihydrochalcone
SMILES: C1=C(C=C(C(=C1)O)O)CCC(C2=C(C=C(C(=C2O)C/C=C(/CCC=C(C)C)\C)O)OC)=O
Compound: artonol C
SMILES: C12=C(OC=3C(C1=O)=C(C=C4C3C=CC(O4)(C)C)O)C5=C(C(C2)C(C)=C)C(=C6C(=C5O)C=CC(O6)(C)C)O
Compound: rubrolone
SMILES: O1C2OC3=C(C2(O)C(O)C(O)C1C)C(=O)C=C4C(C3=O)=C5C(C4=O)=C(N(C(=C5)C)[H])CCC
Compound: dichotosinin
SMILES: C1(=CC(=C2C(=C1)OC(CC2)C3=CC=C(C(=C3)OC)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC
Compound: desmodin
SMILES: C12=CC3=C(C(=C1C=CC(O2)(C)C)OC)C4C(CO3)C=5C(=CC(=C(C5)OC)O)O4
Compound: cyclosporin A metabolite M1
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA
SMILES: S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: cyclosporin A metabolite M17
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O
Compound: 8-formyl-8-demethylriboflavin 5'-phosphate
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O
Compound: 8-carboxy-8-demethylriboflavin 5'-phosphate
SMILES: C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O
Compound: cyclosporin A metabolite M8
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O
Compound: cyclosporin A metabolite M16
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)(C)O)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: cyclosporin A metabolite M9
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)(C)O)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: cyclosporin A metabolite M13
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: cyclosporin A metabolite M10
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(O)(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: cyclosporin A metabolite M21
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C)C)O
Compound: cyclosporin A metabolite M25
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](NC(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/CO)C)O
Compound: malacidin A
SMILES: C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)C)=O)C(C)C(=O)O)=O
Compound: malacidin B
SMILES: C(N[C@@H]1C(N[C@@H](C(N[C@@H](CCCCN)C(N[C@H](C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N2[C@H](C(NC1C)=O)C[C@H](C2)C)=O)C(C)C)=O)C(C)C(=O)O)=O)=O)CC(O)=O)=O)C(C(O)=O)O)=O)=O)C(C)C)=O)([C@@H](NC(/C=C/C=C\CCC(C)CC)=O)C(C)C(=O)O)=O
Compound: cyclosporin A metabolite M18
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]
Compound: cyclosporin A metabolite M1cAL
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CC=O)[H])[H]
Compound: cyclosporin A metabolite M26
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(O)(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@]2([C@H](C)CC(O2)(CCO)[H])[H]
Compound: cyclosporin A metabolite M1A
SMILES: [C@H]1(N(C([C@@H](N(C([C@@H](N(C)C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C)C(CN(C([C@@H](NC1=O)CC)=O)C)=O)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)CC(C)C)=O)C)C(C)C)=O)C)[C@@H]([C@@H](C/C=C/C(=O)O)C)O
Compound: 3'-L-prolyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OC([C@@H]4CCC[NH2+]4)=O)[C@H]3O
Compound: hydroxyalbendazole
SMILES: C=12C=CC(=CC1N=C(N2)NC(OC)=O)SCCCO
Compound: hydroxyfenbendazole
SMILES: C1(=NC2=CC(SC3=CC=C(C=C3)O)=CC=C2N1)NC(=O)OC
Compound: 2alpha-hydroxy-ent-isokaurene
SMILES: C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C(C[C@@H]1O)(C)C)[H])C4)C)[H])C
Compound: omega-hydroxy-beta-dihydromenaquinone-9
SMILES: C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C
Compound: 17S,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@H](C/C=C\CC)O1)=O
Compound: 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O
Compound: (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid
SMILES: C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O
Compound: (7S,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid
SMILES: C(CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O
Compound: 21-phosphorifampicin(2-)
SMILES: CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CC[NH+](C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C([O-])=C3C
Compound: (7S,14S)-bis(hydroperoxy)-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid
SMILES: C(CC/C=C\C[C@H](OO)/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)(O)=O
Compound: 2-methylthiouracil
SMILES: CSC=1NC(=O)C=CN1
Compound: (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid
SMILES: C(C(O)=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1
Compound: 2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
SMILES: C1CNC(=S)NC1=O
Compound: aspirin-triggered protectin D1
SMILES: OC(CC/C=C\C/C=C\C[C@H](/C=C/C=C/C=C\[C@@H](C/C=C\CC)O)O)=O
Compound: 3-bromo-4-hydroxybenzoate
SMILES: C=1(C=CC(=C(C1)Br)O)C([O-])=O
Compound: (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
Compound: (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
Compound: 6-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILES: OCCC1=CC(=O)NC(=S)N1
Compound: aspirin-triggered protectin D1(1-)
SMILES: [O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O
Compound: 2H-tetrazol-2-ium-5-carboxamide
SMILES: N=1[NH2+]N=NC1C(=O)N
Compound: 3-bromo-4,5-dihydroxybenzoate
SMILES: C=1(C=C(C(=C(C1)Br)O)O)C([O-])=O
Compound: 3,5-dibromocatechol
SMILES: C=1(C=C(C(=C(C1)Br)O)O)Br
Compound: 3-(1,1-dioxo-3-thiolanyl)-5-methyl-2-thioxo-4-imidazolidinone
SMILES: CC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O
Compound: (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid
SMILES: OC(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O
Compound: (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid
SMILES: OC(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O
Compound: (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid
SMILES: OC(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O
Compound: 15-deoxy-Delta(12,14)-prostaglandin J3
SMILES: C(CCC(O)=O)/C=C\C[C@@H]1\C(\C(C=C1)=O)=C/C=C/C/C=C\CC
Compound: (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoic acid
SMILES: OC(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O
Compound: (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/C=C/[C@H]1[C@H](C/C=C\CC)O1
Compound: (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoic acid
SMILES: OC(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O
Compound: N-({2-[(ethylsulfonyl)amino]ethyl}sulfonyl)-L-alanine
SMILES: CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O
Compound: Cys-Asp-Gly
SMILES: C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O
Compound: sordaricin(1-)
SMILES: [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O
Compound: 4'-O-demethylsordarin(1-)
SMILES: [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O
Compound: 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid
SMILES: OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O
Compound: (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate
SMILES: C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1
Compound: (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
Compound: (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
Compound: (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O
Compound: (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O
Compound: 3-bromo-4-hydroxybenzoic acid
SMILES: C=1(C=CC(=C(C1)Br)O)C(O)=O
Compound: 3-bromo-4,5-dihydroxybenzoic acid
SMILES: C=1(C=C(C(=C(C1)Br)O)O)C(O)=O
Compound: 22-hydroxyprotectin D1
SMILES: OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
Compound: (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=O
Compound: (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)OO
Compound: (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid
SMILES: C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO
Compound: (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid
SMILES: C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Compound: (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)=O
Compound: (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid
SMILES: C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid
SMILES: C(C(O)=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid
SMILES: C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC(O)=O)O
Compound: 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid
SMILES: C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC(O)=O
Compound: 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid
SMILES: C(C(O)=O)CCCC/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\C(C)O)O
Compound: sordaricin
SMILES: [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C(O)=O
Compound: (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)O)=O
Compound: adenosine-5'-(N-propyl)carboxamide
SMILES: CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid
SMILES: C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O
Compound: 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid
SMILES: C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(=O)NCC(=O)O)=C\C/C=C\CCC(O)=O
Compound: 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid
SMILES: C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](N)C(O)=O)=C\C/C=C\CCC(O)=O
Compound: (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid
SMILES: C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)O)O
Compound: 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid
SMILES: C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)O
Compound: prostaglandin J3
SMILES: C(CCC(O)=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O
Compound: (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid
SMILES: C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O
Compound: (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid
SMILES: C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)NCC(=O)O
Compound: corydaline
SMILES: [H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21
Compound: (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid
SMILES: C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC(O)=O)O)SC[C@H](N)C(=O)O
Compound: (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid
SMILES: C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC(O)=O)O)O
Compound: 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid
SMILES: C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC(O)=O)O
Compound: 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid
SMILES: C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC(O)=O)O
Compound: Delta(12)-prostaglandin J3
SMILES: C(CCC(O)=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O
Compound: 2alpha,3alpha-dihydroxy-ent-isokaurene
SMILES: C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C([C@@H]([C@@H]1O)O)(C)C)[H])C4)C)[H])C
Compound: 21-phosphorifampicin
SMILES: C1=2C(=C(C=3O[C@]4(C(C3C1=C(C(=C(C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)OP(=O)(O)O)C)C)=O)/C=N/N5CCN(CC5)C)O)=O)C)C)O
Compound: (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate
SMILES: [O-]C(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O
Compound: alpha-psychosine
SMILES: [C@@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N
Compound: 15-deoxy-Delta(12,14)-prostaglandin J3(1-)
SMILES: C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C=C\C/C=C\CC
Compound: prostaglandin J3(1-)
SMILES: C(CCC([O-])=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O
Compound: D-xylulosonic acid
SMILES: [C@@H](C(C(O)=O)=O)([C@@H](CO)O)O
Compound: Delta(12)-prostaglandin J3(1-)
SMILES: C(CCC([O-])=O)/C=C\C[C@@H]1/C(/C(C=C1)=O)=C\C[C@H](C/C=C\CC)O
Compound: (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O
Compound: (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O
Compound: (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O
Compound: 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate
SMILES: [O-]C(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O
Compound: 5'-triphosphoadenylyl-(2'->5')-adenosine(5-)
SMILES: P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)[O-])(=O)[O-])(=O)[O-])(=O)([O-])[O-]
Compound: N-carbamoyl-N-methyl-D-alanine
SMILES: C(=O)([C@H](N(C)C(=O)N)C)O
Compound: quinaprilat
SMILES: C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(O)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2
Compound: 4'-O-demethylsordarin
SMILES: [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C(O)=O
Compound: glutaurine zwitterion
SMILES: S(CCNC(CC[C@@H](C([O-])=O)[NH3+])=O)(O)(=O)=O
Compound: glutaurine(1-)
SMILES: S(CCNC(CC[C@@H](C([O-])=O)[NH3+])=O)([O-])(=O)=O
Compound: 3,5-dihydroxyanthranilic acid
SMILES: Nc1c(O)cc(O)cc1C(O)=O
Compound: crepenynate
SMILES: CCCCCC#CC\C=C/CCCCCCCC([O-])=O
Compound: 1-decanoyl-2-stearoyl-sn-phosphatidic acid
SMILES: O(C[C@@H](COC(CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(=O)(O)O
Compound: genistein 7-O-beta-D-glucoside(1-)
SMILES: C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]
Compound: 2'-hydroxygenistein(1-)
SMILES: C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O
Compound: FMNH(.)(2-)
SMILES: C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O
Compound: (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1
Compound: 5'-triphosphoadenylyl-(2'->5')-adenosine
SMILES: P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O
Compound: hydrogen ((13)C)carbonate
SMILES: O=[13C](O)[O-]
Compound: (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O
Compound: 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione
SMILES: C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC3OCCC3)Cl)=O
Compound: (R)-tefuryltrione
SMILES: C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@@H]3OCCC3)Cl)=O
Compound: (S)-tefuryltrione
SMILES: C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@H]3OCCC3)Cl)=O
Compound: 13-deoxycarminomycin(1+)
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O
Compound: (13R)-13-dihydrocarminomycin(1+)
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])([C@@H](C)O)O
Compound: (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O
Compound: (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate
SMILES: C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O
Compound: 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O
Compound: 22-hydroxyprotectin D1(1-)
SMILES: [O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
Compound: (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](C/C=C\CC)OO)OO
Compound: (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate
SMILES: C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O
Compound: resolvin D5(1-)
SMILES: CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O
Compound: 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])(O)=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
Compound: (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Compound: 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP([O-])([O-])=O)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
Compound: (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate
SMILES: C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O
Compound: cefiderocol
SMILES: [H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O
Compound: (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate
SMILES: C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)OO
Compound: (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate
SMILES: O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate
SMILES: O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate
SMILES: O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C
Compound: (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate
SMILES: C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate
SMILES: C(\C=C\C=C\C([C@@H](O)C/C=C\C/C=C\CC)O)=C\CCCCCC([O-])=O
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid
SMILES: O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C
Compound: (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate
SMILES: C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC([O-])=O)O
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid
SMILES: O(C(C[C@H](OC(C[C@H](O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C
Compound: (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid
SMILES: O(C(C[C@H](OC(C[C@H](OC(C[C@H](O)C)=O)C)=O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C
Compound: 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate
SMILES: C(C([O-])=O)CCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\C(C)O)O
Compound: 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-)
SMILES: C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O
Compound: 2-(methoxymethyl)phenyl hydrogen sulfate
SMILES: C1(OS(=O)(=O)O)=C(C=CC=C1)COC
Compound: 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-)
SMILES: C(\CC=CC=CC=C[C@@H]([C@@H](C/C=C\CC)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-])=C\C/C=C\CCC([O-])=O
Compound: methoxycoumarin
SMILES: O=C1C(OC)=CC2=CC=CC=C2O1
Compound: phloretin glucuronide
SMILES: O1[C@@H](OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate
SMILES: C(=C\[C@H](C/C=C\CC)O)\C=C\C=C\[C@@H](C/C=C\CCCCCC(=O)[O-])O
Compound: 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate
SMILES: C(\C([C@H](C/C=C\CC)O)O)=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-]
Compound: ceftobiprole
SMILES: C=1(N2[C@](SCC1/C=C/3\CCN(C3=O)[C@]4(CNCC4)[H])([C@@](C2=O)(NC(/C(/C5=NSC(=N5)N)=N\O)=O)[H])[H])C(O)=O
Compound: 2-iodohippuric acid
SMILES: C(NCC(O)=O)(=O)C1=C(C=CC=C1)I
Compound: (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-)
SMILES: C(C=C\C=C/C=C/[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]
Compound: 2-iodohippurate
SMILES: C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I
Compound: sodium 2-iodohippurate
SMILES: C(NCC([O-])=O)(=O)C1=C(C=CC=C1)I.[Na+]
Compound: (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-)
SMILES: C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]
Compound: (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-)
SMILES: C(C=C/C=C\C=C\[C@H](C/C=C\CC)O)=C[C@@H]([C@@H](C/C=C\CCC([O-])=O)O)SC[C@H]([NH3+])C(=O)[O-]
Compound: 1-O-(alpha-D-galactosyl)-N-undecanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCC)=O
Compound: (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate
SMILES: C(C=CC=C/C=C/[C@H](C/C=C\CC)O)=CC([C@H](CCCCCC([O-])=O)O)O
Compound: 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate
SMILES: C(=CC=C/C=C/C(C(C/C=C\CC)O)O)C=CC(CCCCCC([O-])=O)O
Compound: ketotifen(1+)
SMILES: C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O
Compound: 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate
SMILES: C(=CCC=C/C=C/C(C/C=C\CC)O)/C=C\C(CCCCCC([O-])=O)O
Compound: eribaxaban
SMILES: N1([C@H](C[C@H](C1)OC)C(=O)NC2=CC=C(C=C2F)N3C=CC=CC3=O)C(=O)NC4=CC=C(C=C4)Cl
Compound: betrixaban
SMILES: C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N
Compound: VR nerve agent
SMILES: P(=O)(SCCN(CC)CC)(OCC(C)C)C
Compound: A-230 nerve agent
SMILES: P(=O)(N=C(N(CC)CC)C)(C)F
Compound: A-232 nerve agent
SMILES: P(=O)(N=C(N(CC)CC)C)(OC)F
Compound: A-234 nerve agent
SMILES: P(=O)(N=C(N(CC)CC)C)(OCC)F
Compound: 2,4,6-trichlorophenolate
SMILES: C=1C(=C(C(=CC1Cl)Cl)[O-])Cl
Compound: desirudin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC2=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: N-ethylmaleamic acid
SMILES: O=C(NCC)C=CC(O)=O
Compound: diglycerol
SMILES: O(CC(O)CO)CC(O)CO
Compound: cis-Phytol
SMILES: OC/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C
Compound: GDP-6-deoxy-alpha-D-altrose(2-)
SMILES: N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O
Compound: 3-[(Z)-2-isocyanovinyl]indole
SMILES: C=12C(=CC=CC1)NC=C2/C=C\[N+]#[C-]
Compound: cholesterol-2,2,3,4,4,6-d6
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(C)=C4C(C)(C)[C@@](C)(O)C(C)(C)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: beta-mannosylglycerate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]1OC(=O)C(O)CO)CO
Compound: 3-methylamino-1,2-propanediol
SMILES: CNCC(O)CO
Compound: 2-deoxyerythritol
SMILES: OCC[C@]([H])(O)CO
Compound: 3-geranyl-3-[(Z)-2-isocyanovinyl]-3H-indole
SMILES: C(=C\[N+]#[C-])\C1(C/C=C(/CCC=C(C)C)\C)C=NC=2C1=CC=CC2
Compound: hapalindole H
SMILES: C12=CC=CC3=C1C([C@]4([C@@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
Compound: 12-epi-hapalindole U
SMILES: C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
Compound: 12-epi-fischerindole U
SMILES: C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@](CC[C@@]4(C3(C)C)[H])(C)C=C)[N+]#[C-])[H]
Compound: viridicatin
SMILES: C=1C=CC=C2C1C(=C(C(N2)=O)O)C=3C=CC=CC3
Compound: 4-aminobutyl alpha-L-fucopyranoside
SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)OCCCCN
Compound: nona-N-acetyl-beta-D-glucosamine
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)NC(C)=O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)NC(C)=O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)NC(C)=O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)NC(C)=O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)NC(C)=O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)NC(C)=O)OC[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)NC(C)=O)OC[C@H]9O[C@H]([C@@H]([C@H]([C@@H]9O)O)NC(C)=O)O
Compound: Ac-Glu-Arg-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Lys-NH2
SMILES: C(N[C@H](C(N[C@@H](CC(=O)N)C(N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(N4[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N)CCCCN)=O)CCC(=O)N)=O)CO)CCC4)=O)CO)=O)CC=5C=CC(=CC5)O)CCC3)=O)CCC(=O)N)=O)CO)CCC2)CO)CC=6C=CC(=CC6)O)=O)=O)CCCNC(=N)N)([C@H](CCC(=O)O)NC(=O)C)=O
Compound: 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-)
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)([O-])[O-])CO/C=C\CCCCCCCCCCCCCCCC
Compound: Ac-Gln-Gln-Glu-Gln-Gln-Phe-Lys-Arg-Glu-Leu-Arg-Asn-Leu-Pro-Gln-Gln-Lys-NH2
SMILES: C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N1CCC[C@H]1C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N)CCCCN)=O)CCC(=O)N)=O)CCC(=O)N)=O)CC(C)C)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCC(=O)O)=O)CCCNC(=N)N)CCCCN)=O)CC=2C=CC=CC2)=O)CCC(=O)N)=O)CCC(=O)N)=O)CCC(=O)O)=O)CCC(=O)N)([C@H](CCC(=O)N)NC(=O)C)=O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dilauroyl-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(CCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dimyristoyl-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dipalmitoyl-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-distearoyl-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacetyl-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)C)OC(C)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dipalmitoyl-16,16,16-d3-sn-glycerol
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H])OC(CCCCCCCCCCCCCCC([2H])([2H])[2H])=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O
Compound: 7,8-dihydroxyflavone
SMILES: C1=C2C(=C(C(=C1)O)O)OC(=CC2=O)C=3C=CC=CC3
Compound: ANA-12
SMILES: C1=C2C(=CC=C1)SC(=C2)C(=O)NC3=C(C=CC=C3)C(=O)NC4C(NCCCC4)=O
Compound: hederagenin(1-)
SMILES: C1C[C@]2([C@]([C@]([C@H]1O)(C)CO)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C
Compound: gypsogenin(1-)
SMILES: C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C
Compound: gypsogenate(2-)
SMILES: O=C([O-])[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C
Compound: 17,20,21-trihydroxypregn-1-ene-3,11-dione
SMILES: [C@@]12(CC([C@@]3([C@@]4(C(CC(C=C4)=O)CC[C@]3([C@@]1(CC[C@@]2(C(CO)O)O)[H])[H])C)[H])=O)C
Compound: 5-trans-17-phenyl trinor Prostaglandin F2alpha ethyl amide
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](O)CCC=2C=CC=CC2)C/C=C/CCCC(=O)NCC)O
Compound: triricinolein
SMILES: C(C(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O
Compound: DuP-714
SMILES: Cl.N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O
Compound: 8(S)-HETrE
SMILES: C(=C\C/C=C\CCCCC)\C=C\[C@H](CCCCCCC(=O)O)O
Compound: MC1568
SMILES: N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C
Compound: PC(O-16:0/4:1)
SMILES: [C@](COCCCCCCCCCCCCCCCC)(OC(=O)/C=C/C)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: pavinetant
SMILES: N1=C(C(=C(C2=CC=CC=C12)C(=O)N[C@@H](CC)C=3C=CC=CC3)NS(C)(=O)=O)C=4C=CC=CC4
Compound: angl#1
SMILES: NC1=C(C=CC=C1)C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Compound: angl#2
SMILES: NC1=C(C=CC=C1)C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]2O
Compound: N-(beta-D-glucopyranosyl)indole
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC3=CC=CC=C23
Compound: iglu#2
SMILES: OC[C@H]1OC([C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O)N2C=CC3=CC=CC=C23
Compound: 5'-GGTTGGTGTGGTTGG-3'
SMILES: OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)C[C@@H]1OP(OC[C@H]4O[C@@H](N5C=6N=C(NC(C6N=C5)=O)N)C[C@@H]4OP(OC[C@H]7O[C@@H](N8C=C(C(NC8=O)=O)C)C[C@@H]7OP(OC[C@H]9O[C@@H](N%10C=C(C(NC%10=O)=O)C)C[C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)C[C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C=%16N=C(NC(C%16N=C%15)=O)N)C[C@@H]%14OP(OC[C@H]%17O[C@@H](N%18C=C(C(NC%18=O)=O)C)C[C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C=%21N=C(NC(C%21N=C%20)=O)N)C[C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C=C(C(NC%23=O)=O)C)C[C@@H]%22OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)C[C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)C[C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C=C(C(NC%31=O)=O)C)C[C@@H]%30OP(OC[C@H]%32O[C@@H](N%33C=C(C(NC%33=O)=O)C)C[C@@H]%32OP(OC[C@H]%34O[C@@H](N%35C=%36N=C(NC(C%36N=C%35)=O)N)C[C@@H]%34OP(OC[C@H]%37O[C@@H](N%38C=%39N=C(NC(C%39N=C%38)=O)N)C[C@@H]%37OP(O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O
Compound: 19-hydroxy-PGB2
SMILES: C1(=C(C(CC1)=O)C/C=C\CCCC(O)=O)/C=C/[C@H](CCCC(C)O)O
Compound: 11-trans-LTD4
SMILES: C(=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(NCC(=O)O)=O)N)\C/C=C\CCCCC
Compound: 12,18-didecarboxysiroheme(6-)
SMILES: C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O
Compound: dihydro-ferroheme d1(4-)
SMILES: C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])C([C@@]4(CC(=O)[O-])C)=O)C([C@@]2(CC([O-])=O)C)=O
Compound: kaolinite
SMILES: [OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]
Compound: kaolin
SMILES: [Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O
Compound: beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2
SMILES: O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O
Compound: beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-Rhap-(1->4)-beta-D-GlcpO[CH2]5NH2
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CCCCCN
Compound: 6-chloro-D-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)[O-])[NH3+]
Compound: beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-RhapO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C)OCCCCCN)O
Compound: beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2
SMILES: O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O
Compound: beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2
SMILES: O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Compound: alpha-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->4)-beta-D-GalpNAcO[CH2]5NH2
SMILES: O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)OCCCCCN)NC(C)=O
Compound: 6-chloro-D-tryptophan
SMILES: C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)O)N
Compound: 6-chlorotryptophan
SMILES: C1(=CNC2=C1C=CC(=C2)Cl)CC(C(=O)O)N
Compound: Ac-(D)Phe-Pro-boroArg-OH(1+)
SMILES: N([C@@H](CCCNC(N)=[NH2+])B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O
Compound: 4-hydroxy-15-methylhexadecasphinganine-phosphocholine
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 4-hydroxy-15-methylhexadecasphinganine-phosphocholine(1+)
SMILES: CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C