MonarchInit/C3PO huggingface dataset:
Compound: PI(O-20:0/14:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)COC=1C2=C(OC=C2)C=C3OC(=O)C=CC13)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(OC)C=C(OC)C2)C(=O)/C=C/C3=C(OC)C=C(OC)C=C3)CO
Compound: VD 2656
SMILES: S(C[C@@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)[H])C)C)C=4C=C(C(O)(C)C)C=CC4
Compound: PI(O-16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(20:0/18:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 3-oxo-8-carboxy-5-octenoyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC(=O)C/C=C/CC(O)=O
Compound: CDP-DG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O)(O)=O
Compound: Okanin 3,4-dimethyl ehter 4'-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO
Compound: 3'-O-Methylmaysin
SMILES: O(C1[C@](OC(C(=O)[C@@H]1O)C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)[H])[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 5-(6-hydroxy-4-{5-[(E)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diol
SMILES: O1C(C(C2=C(C3C(OC4=C3C=C(C=C4)/C=C/C5=C6C(C(OC6=CC(O)=C5)C7=CC=CC=C7)C8=CC(O)=CC=C8)C9=CC=C(O)C=C9)C=C(O)C=C12)C%10=CC(O)=CC(O)=C%10)C%11=CC=C(O)C=C%11
Compound: Hexandraside C
SMILES: O(C1C(O)C(O)C(OC1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4OC5OC(O)C(O)C(O)C5O)C)C(=O)C3C=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)C7OC(C(O)C(O)C7O)CO
Compound: Sanaganone
SMILES: O1C(C=CC=2C1=C3OC=CC3=C4OC(=CC(=O)C24)C5=CC=CC=C5)(C)C
Compound: Amoritin
SMILES: O1C(CC(=O)C=2C1=C(C(O)=C(C2O)CC=C(C)C)CC=C(C)C)C3=CC(=C(O)C(OC)=C3)CC=C(C)C
Compound: PI(17:2(9Z,12Z)/22:2(13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)=O
Compound: PC(O-20:0/21:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Pelargonidin 3-sambubioside-5-glucoside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)[C@H]6O
Compound: Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C
Compound: (Z)-Narceine imide
SMILES: O1C=2C(OC)=C(C(CCN(C)C)=CC2OC1)/C=C/3\NC(=O)C4=C3C=CC(OC)=C4OC
Compound: PA(22:2(13Z,16Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: PI(21:0/17:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: PG(16:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Pelargonidin 3-robinobioside-5-glucoside
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C
Compound: 2E,4E,6E,8E,10E,12E,14E,16E,18E-eicosanonaenal
SMILES: O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C
Compound: LPIM1(16:0/0:0)
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PG(O-16:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: clavulolactone I
SMILES: O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C\C=C/[C@@H]2OC(=O)CC2)C(=O)C
Compound: UDP-3-(3R-hydroxy-tetradecanoyl)-alphaD-glucosamine
SMILES: P(O[C@H]1OC([C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)C1N)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@@H](O)C2O)(O)=O)(O)=O
Compound: 1-O-cerotoyl-Cer(d18:1/18:0)
SMILES: O(C[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Spinochalcone A
SMILES: OC1=C(CC=C(C)C)C(O)=C(C=C1CC=C(C)C)C(=O)/C=C/C2=CC=CC=C2
Compound: PIM1(18:0/14:0)
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Helilupolone
SMILES: OC=1C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O)C1CC=C(C)C)C(=O)CCC2=CC=CC=C2
Compound: PI(19:0/18:3(6Z,9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)=O
Compound: (3S)-3-Hydroxy-cis,cis-palmito-7,10-dienoyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OCC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC(O)CCC/C=C/C\C=C\CCCCC
Compound: TG(13:0/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: HZ52
SMILES: ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC2=CC=C(C3=CC=CC=C3)C=C2)=C1
Compound: Flemiwallichin D
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=CC(=C2O)C(=O)/C=C/C3=C(O)C=CC(O)=C3)C
Compound: PI(22:1(11Z)/18:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)=O
Compound: PA(14:0/18:3(9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: 4-epi-4-F4c-NeuroP
SMILES: O[C@H]1[C@H]([C@H]([C@@H](O)C1)/C=C/[C@H](O)CCC(O)=O)C/C=C\C/C=C\C/C=C\CC
Compound: PA(13:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: PKOHA-PE
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: TG(15:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCC
Compound: PG(22:1(11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PC(4:0/4:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC)COC(=O)CCC)([O-])=O
Compound: AM2232
SMILES: O=C(C=1C=2C(N(CCCCC#N)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: SARMENTOSIDE B
SMILES: O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](OC5OC(C(OC(=O)C)C(OC)C5O)C)CC4)C=O)C(OC(=O)C)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C
Compound: Quercetin 3,7,3',4'-tetra-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(OS(O)(=O)=O)C2)C3=CC(OS(O)(=O)=O)=C(OS(O)(=O)=O)C=C3)(O)(=O)=O
Compound: Quercetin 7-(6''-galloylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5
Compound: 2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid
SMILES: OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4CC=C(C)C)C)C=5C(O)=CC(O)=C(O)C5
Compound: Antiarone J
SMILES: OC([C@]1([C@@H](C2=C(C1)C(O)=C(OC)C(=C2)CC=C(C)C)CC(=O)C3=C(O)C=C(O)C=C3O)[H])(C)C
Compound: Farnesyl Thiosalicylic Acid Amide
SMILES: S(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C=1C(=CC=CC1)C(=O)N
Compound: Adunctin C
SMILES: O1[C@]2(CC[C@@H](C(C)C)C=C2)CC=3C1=C(C(O)=CC3OC)C(=O)CCC4=CC=CC=C4
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: PI(10:0/16:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC)(O)=O
Compound: 6-Bromo-5E,9Z,13Z-docosatrienoic acid
SMILES: Br/C(/CC/C=C\CC/C=C\CCCCCCCC)=C/CCCC(O)=O
Compound: 28:2(5Z,9Z)(6Br)
SMILES: Br/C(/CC/C=C\CCCCCCCCCCCCCCCCCC)=C/CCCC(O)=O
Compound: PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O
Compound: PGE2-dihydroxypropanylamine
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(=O)NC(CO)CO)/C=C/[C@@H](O)CCCCC
Compound: PI(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)=O
Compound: PG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Isoliquiritigenin 4,4'-diglucoside
SMILES: O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO)C=C3)CO
Compound: CDP-DG(18:2(9Z,11Z)/a-13:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCC/C=C\C=C/CCCCCC)(O)=O)(O)=O
Compound: SQMG(16:1(11Z)/0:0)
SMILES: S(O)(=O)(=O)C[C@H]1O[C@H](OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCC)C(O)C(O)[C@@H]1O
Compound: PC(14:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside)
SMILES: O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC=3C=4C[C@H](O)[C@H](OC4C=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: PE-Cer(d16:2(4E,6E)/24:1(15Z))
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCCCC)(OCCN)(O)=O
Compound: Cladrastin 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO
Compound: Moricizine sulfoxide
SMILES: S1(=O)C2=C(N(C(=O)CCN3CCOCC3)C=4C1=CC=CC4)C=C(N(CC)C(O)=O)C=C2
Compound: 7-Acetoxy-7,8-dihydrochlorovulone II
SMILES: ClC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C/CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
Compound: SQMG(0:0/16:1(11Z))
SMILES: S(O)(=O)(=O)C[C@H]1O[C@H](OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCC)CO)C(O)C(O)[C@@H]1O
Compound: PI(16:1(9Z)/21:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O
Compound: MIPC(t18:0/18:0(2OH))
SMILES: P(O[C@@H]1C(O[C@H]2O[C@@H]([C@@H](O)C(O)C2O)CO)[C@H](O)C(O)C(O)C1O)(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)(O)=O
Compound: 6-Hydroxydelphinidin 3-rutinoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C([O+]=C3C(=C2)C(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 2-carbazol-9-ylbenzoic acid
SMILES: OC(=O)C=1C(N2C=3C(C=4C2=CC=CC4)=CC=CC3)=CC=CC1
Compound: PI(12:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCC)(O)=O
Compound: 4-hydroxyglucobrassicin
SMILES: OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: TG(24:1(15Z)/22:2(13Z,16Z)/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: 1alpha,25-Dihydroxyvitamin D3 25-trimethylsilyl ether
SMILES: [Si](OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C)C)(C)(C)C
Compound: PI(13:0/16:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: LPIM2(19:1(9Z)/0:0)
SMILES: P(OC1C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)CO)C(O)C(O)C(O)[C@H]1O[C@H]3OC([C@@H](O)C(O)[C@H]3O)CO)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)=O
Compound: PI(20:2(11Z,14Z)/21:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: PA(19:1(9Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: PA(19:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan
SMILES: O1[C@@H](CCC2=C1C=C(OC)C=C2OC)C3=CC(OC)=C(O)C=C3
Compound: OA-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PI(22:1(11Z)/15:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)=O
Compound: PI(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 2,8-Dihydroxy-3,4,9,10-tetramethoxypterocarpan
SMILES: O1C2C(C=3C1=C(OC)C(OC)=C(O)C3)COC=4C2=CC(O)=C(OC)C4OC
Compound: Sagittain B
SMILES: O(C1[C@@H](OC(=O)C)C(O[C@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O)C)C3)C5=CC=C(O)C=C5)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O
Compound: PA(18:2(9Z,12Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: PG(16:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: JWH182
SMILES: O=C(C=1C=2C(N(CCCCC)C1)=CC=CC2)C=3C=4C(C(=CC3)CC)=CC=CC4
Compound: PI(21:0/20:2(11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(21:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(20:2(11Z,14Z)/17:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: ent-13-epi-13-D4t-NeuroP
SMILES: O[C@H]1[C@@H]([C@@H](C(=O)C1)CC)/C=C/[C@@H](O)C/C=C\C/C=C\C/C=C\CCC(O)=O
Compound: PG(19:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Endoxifen sulfate
SMILES: S(OC1=CC=C(\C(=C(/CC)\C2=CC=CC=C2)\C3=CC=C(OCCNC)C=C3)C=C1)(O)(=O)=O
Compound: PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: Metoclopramide N4-glucuronide
SMILES: ClC1=C(N[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(OC)C(=C1)C(=O)NCCN(CC)CC
Compound: CAY10589
SMILES: ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NCC2=CC=C(C=C2)C3=CC=CC=C3)=C1
Compound: hydroxynefazodone
SMILES: ClC=1C=C(N2CCN(CC2)CCCN3N=C(N(C3=O)CCOC4=CC=CC=C4)C(O)C)C=CC1
Compound: ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C=3C=4OC(C(O)CC4C(O)=CC3O)C5=CC(O)=C(O)C=C5)C=6C1=CC(O)=CC6O)C7=CC(O)=C(O)C=C7
Compound: PG(19:1(9Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: TG(12:0/12:0/19:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Compound: PHOHA-PE
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: TG(17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))[iso3]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Kaempferol 3-rhamnoside-7-[6'''-ferulyglucosyl-(1->3)-rhamnoside]
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC=2C=C3OC(=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(O)C=C5)[C@@H]1O)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7
Compound: 2-amino-4-{[2-({4-[5-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES: S(C(C(O)CC=1C=C(CC(O)C(O)=O)C=CC1O)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: TG(19:1(9Z)/22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Sempervirenoside B
SMILES: O(C1[C@@H](OC(=O)C)C(O[C@@H](OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O
Compound: Atocalcitol
SMILES: O(C[C@@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CC4=CC(=CC=C4)C(O)(C)C
Compound: OHODiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Homobatrachotoxin
SMILES: O1[C@@]23[C@@]4([C@@](C[C@@]1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](OC(=O)C7=C(NC=C7C)CC)C)C)[H])C
Compound: PS(O-16:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PC(23:1(9Z)/23:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCCCC)([O-])=O
Compound: 18-bromo-17E-octadecen-5,7,15-triynoic acid
SMILES: Br\C=C\C#CCCCCCCC#CC#CCCCC(O)=O
Compound: Goniodomin A
SMILES: O1C23OC(C4OC(C(CC4O)=C)C(OC(C5(OCCC(C5C)C)O)C=CCC(O)C(O)C(C6OC(C7OC(C1CCC2=C)CC=C7)CC6)=C)=O)C(C(C3)C)=C
Compound: PI(20:3(8Z,11Z,14Z)/20:1(11Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: Fragarin
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO.[OH-]
Compound: Karatavegenin C
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)[C@H](O)C5)C)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](C(O)C6)C)C)[H])[H]
Compound: Lupinisoflavone D
SMILES: O1C(C(O)(C)C)CC2=C1C=CC(=C2O)C=3C(=O)C=4C(OC3)=CC(O)=CC4O
Compound: PI(22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: PG(20:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Cer(m18:1(4E)/26:1(17Z))
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)C)\C=C\CCCCCCCCCCCCC
Compound: Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3[O+]=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC3=C(O)C2)C5=CC=C(O)C=C5)COC(=O)C6=CC=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)C=C6
Compound: PI(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: PC(O-16:0/5:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: Noranhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside
SMILES: O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: Diphylloside C
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C)C(=O)C3C(O)=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)[C@@H]7OC([C@@H](O)C(O)C7O)CO
Compound: Enantiomultijugin
SMILES: O1C(C(OC(=O)C)[C@]2([C@@]1(OC=3C2=C4OC(=CC(=O)C4=C(OC)C3)C5=CC=CC=C5)[H])[H])(C)C
Compound: PC(36:0/16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: TG(14:1(9Z)/17:1(9Z)/20:3(8Z,11Z,14Z))[iso6]
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCC
Compound: PI(20:2(11Z,14Z)/19:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: Peruvianoside II
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC(OC)=C(O)C(OC)=C4)C=C(O)C2)CO
Compound: PI(21:0/20:3(8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 22:2 Campesteryl ester
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 2-bromopalmitaldehyde
SMILES: BrC(CCCCCCCCCCCCCC)C=O
Compound: TG(18:0/18:0/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Ethyl 18-bromo-8E,17E,19Z-tricosatrien-4,6-diynoate
SMILES: Br\C(=C\CCCCCCC/C=C/C#CC#CCCC(OCC)=O)\C=C/CCC
Compound: Pelargonidin 3-p-coumarylglucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 3,3-dichloroacrylic acid
SMILES: ClC(Cl)=CC(O)=O
Compound: MIPC(d18:0/18:0(2OH))
SMILES: P(O[C@@H]1C(O[C@H]2O[C@@H]([C@@H](O)C(O)C2O)CO)[C@H](O)C(O)C(O)C1O)(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)(O)=O
Compound: N'-Hydroxy-2-(4-iodo-1H-pyrazol-1-yl)-6-(methylsulfanyl)benzenecarboximidamide
SMILES: IC1=CN(N=C1)C2=C(C(SC)=CC=C2)\C(\N)=N\O
Compound: 2-(4-Chloro-1H-pyrazol-1-yl)-N'-hydroxy-6-(methylsulfanyl)benzenecarboximidamide
SMILES: ClC1=CN(N=C1)C2=C(C(SC)=CC=C2)\C(\N)=N\O
Compound: (R)-2-trans-abscisic acid
SMILES: CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O
Compound: hydroxyarchaetidylinositol
SMILES: P(OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)(OC[C@@H](OCCC(O)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(O)=O
Compound: 18-nonadecynoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCC#C
Compound: Mayolene-20
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](/C=C\CCCCCCCC(O)=O)/C=C\C/C=C\CC
Compound: Hydroxyphthioceranic acid (C42)
SMILES: OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)CCCCCCCCCCCCCCCCC
Compound: archaetidyl-serine
SMILES: P(OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(OC[C@@H](N)C(O)=O)(O)=O
Compound: 10-methoxy-octadecanoic acid
SMILES: O(C(CCCCCCCCC(O)=O)CCCCCCCC)C
Compound: CL(1'-[18:2(9Z,12Z)/16:0],3'-[18:2(9Z,12Z)/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: 11-methoxy-octadecanoic acid
SMILES: O(C(CCCCCCCCCC(O)=O)CCCCCCC)C
Compound: CL(1'-[20:4(5Z,8Z,11Z,14Z)/16:0],3'-[16:0/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: Hydroxyphthioceranic acid (C43)
SMILES: OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)C)CCCCCCCCCCCCCCC
Compound: CL(1'-[16:0/18:2(9Z,12Z)],3'-[16:0/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-4-O-(6-O-(trans-caffeyl)-beta-D-glucopyranposyl)caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)COC(=O)/C=C/C8=CC(O)=C(O)C=C8)C=C6)[C@@H]9O[C@@H]([C@H](O)C(O)C9O)COC(=O)/C=C/C%10=CC(O[C@@H]%11O[C@@H]([C@@H](O)C(O)C%11O)CO)=C(O)C=C%10
Compound: cyclicarchaeol
SMILES: O1CCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC1CO)C)C)C)C)C)C)C)C
Compound: CL(1'-[16:0/18:2(9Z,12Z)],3'-[16:0/18:2(9Z,12Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCC(O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:2(9Z,12Z)/18:2(9Z,12Z)],3'-[18:1(9Z)/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:2(9Z,12Z)/18:0],3'-[18:1(9Z)/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[16:0/18:2(9Z,12Z)],3'-[16:0/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:1(9Z)/20:4(5Z,8Z,11Z,14Z)],3'-[18:2(9Z,12Z)/18:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:1(9Z)/18:1(9Z)],3'-[16:0/18:2(9Z,12Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)(O)=O
Compound: 2-[(3-Methyl-2-pentanyl)amino]-6-(methylsulfanyl)benzoic acid
SMILES: S(C=1C(=C(NC(C(CC)C)C)C=CC1)C(O)=O)C
Compound: CL(1'-[16:0/18:2(9Z,12Z)],3'-[20:0/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:1(9Z)/16:0],3'-[18:0/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:0/18:1(9Z)],3'-[16:0/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[20:4(5Z,8Z,11Z,14Z)/18:0],3'-[18:1(9Z)/18:1(9Z)])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:1(9Z)/18:1(9Z)],3'-[18:1(9Z)/18:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[18:0/18:2(9Z,12Z)],3'-[20:0/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: CL(1'-[20:4(5Z,8Z,11Z,14Z)/20:0],3'-[18:0/16:0])
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@H](O)COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: Gondoyl-linoleate
SMILES: O(CCCCCCCCCC/C=C\CCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Crenarchaeol
SMILES: O1C[C@H](CCCC2CC(C3C[C@](CCC3)(CC[C@@H](CCC[C@@H](C4CC(CC4)CCC[C@@H](COC[C@@H](OC[C@H](CCCC5CC(CC5)[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](C6CC(CC6)CCC[C@@H](COC[C@@H]1CO)C)C)C)C)C)C)CO)C)C)C)C)CC2)C
Compound: 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O
Compound: Herbacetin 8-(2'',3''-diacetylxyloside)
SMILES: O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp
SMILES: OC1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO
Compound: 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Pregnan-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3b,5b,6a)-
SMILES: O([C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](C3)C)(C[C@@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C(=O)C)C(=O)C
Compound: N-linolenoyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 3alpha,12alpha-Dihydroxy-5beta-cholest-24-en-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC/C=C(\C)/C(O)=O)C)[H])[H])C
Compound: 3alpha,12alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 11-phenyl-7E-undecenoic acid
SMILES: OC(=O)CCCCC/C=C/CCCC1=CC=CC=C1
Compound: 3beta-Hydroxychola-5,7-dien-24-oic Acid
SMILES: O[C@@H]1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C
Compound: Dehydroanonaine
SMILES: O1C=2C3=C4C(CCNC4=CC=5C3=CC=CC5)=CC2OC1
Compound: 3alpha-Hydroxy-5beta-chola-8(14),11-dien-24-oic Acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3(C(=C4[C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(C=C3)C)CC2)[H])(CC1)C)[H]
Compound: 1-(2-methoxy-13-methyl-tetradecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCC(C)C)(OC[C@H](N)C(O)=O)(O)=O
Compound: 5beta-Cholestane-3alpha,12alpha-diol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
Compound: 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC(=C(OC)C=C5)CC=C(C)C)CO
Compound: 15-HETE-GABA
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O
Compound: Acidissiminol
SMILES: OC(CC=C(C)C)/C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)/C
Compound: 22:4(7Z,13Z,16Z,19Z)
SMILES: OC(=O)CCCCC/C=C\CCCC/C=C\C/C=C\C/C=C\CC
Compound: OKODiA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 12alpha-Hydroxy-5beta-chol-3-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C=CCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: PA(22:4(7Z,10Z,13Z,16Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: (R)-epichlorohydrin
SMILES: [H][C@]1(CCl)CO1
Compound: 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: PI(O-16:0/12:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: 22,23-epoxy-5beta-campestan-3beta-ol
SMILES: O1C([C@H]([C@@]2([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(CC2)[H])C)[H])C)C1[C@H](C(C)C)C
Compound: Flemiflavanone D
SMILES: O1C(C1CC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4CC=C(C)C)C=CC2O)(C)C
Compound: Arginyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CCCN=C(N)N)C(O)=O
Compound: N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid
SMILES: O=C(NCCCCN)CCC1=CC(OC)=C(O)C=C1
Compound: Xanthoangelol C
SMILES: OC=1C(C\C=C(\CCC=O)/C)=C(O)C=CC1C(=O)/C=C/C2=CC=C(O)C=C2
Compound: 6-((8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl)salicylic acid
SMILES: OC=1C(=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)C=CC1)C(O)=O
Compound: PG(22:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 1,17-Heptadecanediol
SMILES: OCCCCCCCCCCCCCCCCCO
Compound: (R)-3-chloro-1,2-propanediol
SMILES: OC[C@@H](O)CCl
Compound: N2-Maltulosylarginine
SMILES: O(C1C(O)C(O)C(OC1)(O)CNC(CCCN=C(N)N)C(O)=O)C2OC(C(O)C(O)C2O)CO
Compound: 6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C([C@H](O)C3)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: AAPH
SMILES: Cl.Cl.N(=N/C(C)(C)C(N)=N)\C(C)(C)C(N)=N
Compound: alpha-kamlolenic acid
SMILES: OC(=O)CCCCCCC/C=C\C=C\C=C\CCCCO
Compound: 1-O-(2R-methoxy-4Z-eicosenyl)-sn-glycerol
SMILES: O([C@H](C/C=C\CCCCCCCCCCCCCCC)COC[C@@H](O)CO)C
Compound: 9,12,15-Octadecatrien-1-ol
SMILES: OCCCCCCCC/C=C/C/C=C/C/C=C/CC
Compound: (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC4)[H])C)[H])C)[H])[H]
Compound: 4-Methyl-cholest-5-en-3beta-ol
SMILES: O[C@@H]1C(C=2[C@@](C3C(C4[C@@]([C@H](CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C
Compound: TG(18:3(9Z,12Z,15Z)/19:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 4alpha-methyl-cholest-5-en-3beta-ol
SMILES: O[C@@H]1[C@H](C=2[C@@](C3C(C4[C@@]([C@H](CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C
Compound: (R)-glycidol
SMILES: [H][C@@]1(CO)CO1
Compound: Ethyl 2-ethyl-3-phenylpropanoate
SMILES: O(C(=O)C(CC1=CC=CC=C1)CC)CC
Compound: 2,3-Dimethyl-2-cyclohexen-1-one
SMILES: O=C1CCCC(=C1C)C
Compound: 5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(OC)=CC2O)C=3C(O)=CC(OC)=C(OC)C3
Compound: Apigeniflavan
SMILES: O1[C@@H](CCC=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
Compound: ZK 159222
SMILES: O[C@@H](C1(CC1)C(OCCCC)=O)\C=C\[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C
Compound: 14S-hydroxy-hexadecanoic acid
SMILES: O[C@H](CCCCCCCCCCCCC(O)=O)CC
Compound: Diethylcarbamazine N-oxide
SMILES: [O-][N+]1(CCN(CC1)C(=O)N(CC)CC)C
Compound: 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine
SMILES: O1C(C=2N3C(CCC3)=CC2C)=CC=C1C
Compound: PE(O-16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5beta-Cholest-25-ene-3alpha,7alpha,12alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)=C)C)[H])[H])C
Compound: [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(C2OC=3C(C(=O)C2O)=C(O)C=C(O)C3)C=C1)(O)(=O)=O
Compound: 5alpha-ergost-22E-en-3alpha,12alpha,16alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C[C@@H](O)[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C
Compound: OKDdiA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 6-((Z)-14-hydroxypentadec-8-en-1-yl)salicylic acid
SMILES: OC(CCCC/C=C\CCCCCCCC1=C(C(O)=CC=C1)C(O)=O)C
Compound: 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone
SMILES: OC1=C(C\C=C(\CCC=C(C)C)/C)C(O)=CC(O)=C1C(=O)CCC2=CC(CC=C(C)C)=C(O)C(O)=C2
Compound: PGF2alpha dimethyl amide
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(=O)N(C)C
Compound: PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 4'-Methylliquiritigenin
SMILES: O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3
Compound: OHOOA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 6Z-Tridecen-2R-ol
SMILES: O[C@@H](CCC/C=C\CCCCCC)C
Compound: Dumetorine
SMILES: O1C(CC2N(CCCC2)C)CC(=CC1=O)C
Compound: Cardanol
SMILES: OC=1C=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1
Compound: PS(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Auricolic acid
SMILES: OC(C/C=C\CCCCCCCCCC(O)=O)CC/C=C\CC
Compound: 20:3-Glc-cholesterol
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: PGD2-dihydroxypropanylamine
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(=O)NC(CO)CO
Compound: PA(18:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 5Z,13Z,16Z,19Z-Docosatetraenoic acid
SMILES: OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\CC
Compound: OOV-PG
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PA(P-16:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO/C=C\CCCCCCCCCCCCCC)(O)(O)=O
Compound: 24-ketocholestanol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)C(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: [2-(dimethylamino)ethoxy]sulfonic acid
SMILES: S(OCCN(C)C)(O)(=O)=O
Compound: 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid
SMILES: OC(=O)CC/C(=C/CC/C(/C)=C/C(O)=O)/C
Compound: 17:1(11Z)
SMILES: OC(=O)CCCCCCCCC/C=C\CCCCC
Compound: 9-hydroxy-10-Octadecen-12-ynoic acid
SMILES: O[C@@H](CCCCCCCC(O)=O)/C=C/C#CCCCCC
Compound: 5-Methoxy-6,7-methylenedioxyflavone
SMILES: O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C=C1C4=CC=CC=C4
Compound: Epidistenin
SMILES: O1[C@@H]([C@H](O)CC=2C1=CC(O)=CC2O)C3=CC=CC=C3
Compound: Persenone C
SMILES: O[C@H](CC(=O)\C=C\CCCCCCCCC/C=C/CC)COC(=O)C
Compound: (-)-2,7-Dolabelladiene-6beta,10alpha,18-triol
SMILES: OC([C@]1([C@]2([C@@](CC1)(C)C=C[C@@H](C[C@@H](O)C=C(C[C@@H]2O)C)C)[H])[H])(C)C
Compound: Cycloaltilisin 7
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=C(O)C3=C2OC(CC3=O)C4=CC=C(O)C=C4)C
Compound: (4-tert-Butyl-phenoxy)-acetic acid
SMILES: O(C1=CC=C(C(C)(C)C)C=C1)CC(O)=O
Compound: DG(13:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 3alpha,11alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)([C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: PI(20:0/22:1(11Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O
Compound: (E)-octadeca-15-en-9,11,13-triynoic acid
SMILES: OC(=O)CCCCCCCC#CC#CC#C\C=C\CC
Compound: 27:2(5Z,9Z)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCC
Compound: 6E-Dodecen-1-ol
SMILES: OCCCCC/C=C/CCCCC
Compound: (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
SMILES: O(C(=O)CCCCCCCCCCC)C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C
Compound: 4E,6E,12Z-Tetradecatriene-8,10-diynoic acid
SMILES: OC(=O)CC/C=C/C=C/C#CC#C/C=C\C
Compound: 1-(6-[3]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol
SMILES: O(C(=O)CCCCCC1CC2C3C(C4C3CC4)C2CC1)C[C@@H](OCCCCCCCCC5CC6C7C(C8C7CC8)C6CC5)CO
Compound: (+)-15S-hydroxy-hexadecanoic acid
SMILES: O[C@H](CCCCCCCCCCCCCC(O)=O)C
Compound: Dinor-10-NO2-CLA
SMILES: OC(=O)CCCCC\C=C\C=C(\[N+]([O-])=O)/CCCCCC
Compound: 3alpha,12alpha,22-Trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C(O)CCC(C)C(O)=O)C)[H])[H])C
Compound: 2,4,7-tridecatrienal
SMILES: O=C\C=C\C=C\C\C=C\CCCCC
Compound: (+)-12-hydroxy-9Z-hexadecenoic acid
SMILES: OC(CCCC)C/C=C\CCCCCCCC(O)=O
Compound: Gancaonin F
SMILES: O1C(C=CC2=C1C=C3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3=C2OC)(C)C
Compound: (23S,25R)-25-hydroxyvitamin D3 26,23-lactol
SMILES: O1C(C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@H](O)CCC4=C)[H])C)[H])C)CC(O)(C1O)C
Compound: 6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(=O)C1C)C2=C(O)C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2O
Compound: 13E,15E,18Z,20Z-pentacosatetraen-11-ynyl acetate
SMILES: O(CCCCCCCCCCC#C/C=C/C=C/C\C=C/C=C\CCCC)C(=O)C
Compound: 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
SMILES: N1(C2=C(N=C1N)C3=NC=CN=C3C=C2)C
Compound: 4-Hydroxyhomopterocarpin
SMILES: COc1ccc2[C@@H]3COc4c(O)c(OC)ccc4[C@@H]3Oc2c1
Compound: 3,4-dimethyl-5-carboxymethyl-2-furanpropanoic acid
SMILES: O1C(=C(C(=C1CC(O)=O)C)C)CCC(O)=O
Compound: PON-PE
SMILES: P(OC[C@H](OC(=O)CCCCCCCC=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 4E-Undecene-6,8,10-triynoic acid
SMILES: OC(=O)CC/C=C/C#CC#CC#C
Compound: (9S,12S,15R)-d10-13-PhytoF[13R,16R]
SMILES: O1[C@](C[C@@H](O)[C@H]1CC)([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(O)=O)[H]
Compound: (+)-3,7(11)-Acoradiene
SMILES: O=C1C[C@]2([C@@H](CCC2=C(C)C)C)CC=C1C
Compound: 1alpha,25-dihydroxy-23-azavitamin D3
SMILES: OC(CNC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(C)C
Compound: 6,8,10-Pentadecatriynoic acid
SMILES: OC(=O)CCCCC#CC#CC#CCCCC
Compound: PI(17:2(9Z,12Z)/14:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)=O
Compound: 3,4-dimethyl-5-carboxyethyl-2-furanhexanoic acid
SMILES: O1C(CCCCCC(O)=O)=C(C(=C1CCC(O)=O)C)C
Compound: PA(O-18:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 1-O-(2R-hydroxy-4Z-hexadecenyl)-sn-glycerol
SMILES: O(C[C@H](O)C/C=C\CCCCCCCCCCC)C[C@@H](O)CO
Compound: 16-L1-PhytoP
SMILES: O=C1[C@@H]([C@@H](CC1)CCCCCCCC(O)=O)/C=C/[C@@H](O)CC
Compound: 10E-Pentadecen-6,8-diynoic acid
SMILES: OC(=O)CCCCC#CC#C\C=C\CCCC
Compound: 12,13-dihydroxy stearic acid
SMILES: OC(CCCCCCCCCCC(O)=O)C(O)CCCCC
Compound: 3,10-dihydroxydecanoic acid
SMILES: OC(CCCCCCCO)CC(O)=O
Compound: 2E,4E,6Z,8Z-Decatetraenedioic acid
SMILES: OC(=O)\C=C/C=C\C=C\C=C\C(O)=O
Compound: 15-HETE-Ala
SMILES: O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(O)=O
Compound: OKHdiA-PE
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Tokorogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@H](O)[C@@H](O)[C@H]5O)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Dalpaniculin
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C3OC=C(C(=O)C3=C(O)C(OC)=C2O)C=4C(OC)=CC(OC)=C(OC)C4)[H]
Compound: Isotridecenoic acid
SMILES: OC(=O)CCCCCCCCC/C=C/C
Compound: CAY10626
SMILES: FC(F)(F)CN1C=2N=C(N=C(N3CCOCC3)C2C=C1)C4=CC=C(NC(=O)NC5=CC=C(C(=O)N(CCN(C)C)C)C=C5)C=C4
Compound: Rockogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(C[C@H]3O)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 5-((Z)-nonadec-8-en-1-yl)resorcinol
SMILES: OC1=CC(CCCCCCC/C=C\CCCCCCCCCC)=CC(O)=C1
Compound: PA(O-18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 3alpha,7alpha,12alpha,24-Tetrahydroxy-5alpha-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)C(O)=O)C)[H])[H])C
Compound: 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid
SMILES: OC(=O)CCCC/C=C/C=C/C#C\C=C\C=C\C
Compound: 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=4OCOC4C=C3)C(O)=CC(OCC=C(C)C)=C2OC
Compound: Antibiotic LA-1
SMILES: O=C(/C=C\[CH+]C=C/C=C\C([O-])=O)C
Compound: 6-(5-carboxy-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(OC)C=C(C2)C(O)=O)C(O)=O
Compound: PG(21:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3alpha,11alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)([C@@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Methyl alpha-Linolenyl Fluorophosphonate
SMILES: P(F)(OC)(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-(9,12-octadecadienoyl)-glutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1-(2-methoxy-21Z-octacosenyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Compound: 7,2'-Dihydroxy-5,8-dimethyl-4',5'-methylenedioxyflavan
SMILES: O1[C@@](CCC2=C1C(=C(O)C=C2C)C)(C3=CC=4OCOC4C=C3O)[H]
Compound: PG(20:2(11Z,14Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3alpha,11beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)([C@H]1O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: MG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: O(C(CO)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 7-undecenoic acid
SMILES: OC(=O)CCCCC/C=C/CCC
Compound: Palmityl Trifluoromethyl Ketone
SMILES: FC(F)(F)C(=O)CCCCCCCCCCCCCCC
Compound: 8-C-Glucopyranosylgenistein 6''-O-apioside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(C=2C=3OC=C(C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: 1-O-(2R-hydroxy-eicosanyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: (2Z)-7-hydroxy-2-(phenylmethylidene)heptanoic acid
SMILES: OCCCCC/C(=C/C1=CC=CC=C1)/C(O)=O
Compound: Endalin
SMILES: FC1=CN(C2OC(CC2)CO)C(=O)N=C1N
Compound: 6-Methylheptan-3-ol
SMILES: OC(CCC(C)C)CC
Compound: Prostaglandin M
SMILES: O[C@@H]([C@@]1([C@H](C(=O)CC1)CCCC(O)=O)[H])CC(=O)CCCC(O)=O
Compound: 1-Heptene
SMILES: C(CCC=C)CC
Compound: Eruberin B
SMILES: O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO
Compound: 6-hydroxy-7E,9E-Octadecadiene-11,13,15,17-tetraynoic acid
SMILES: OC(CCCCC(O)=O)/C=C/C=C/C#CC#CC#CC#C
Compound: PI(14:0/14:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: 17-hydroxy-1-oxo-2,3-seco-androstan-3-oic acid
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]([C@@H](CC3)CC(O)=O)(C)C(=O)C)(CC2)[H])[H])(CC1)[H])C
Compound: 3alpha-Hydroxy-5beta-cholest-24-en-26-oic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC/C=C(\C)/C(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 3-Ethyl-5-methyl-2-vinylpyrazine
SMILES: N1=C(CC)C(=NC=C1C)C=C
Compound: Gossypetin 7,8-dimethyl ether 4'-glucoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=CC(OC)=C4OC)CO
Compound: alhpa-tocopheronic acid
SMILES: OC(CCC=1C(=C(O)C(=C(C1O)C)C)C)(CCC(O)=O)C
Compound: Puerarin 4'-methyl ether
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)[H]
Compound: N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide
SMILES: O(C=1C=C(CCNC(=O)/C=C/C2=CC(OC)=C(OC)C=C2)C=CC1OC)C
Compound: 11E-Tetradecen-1-ol
SMILES: OCCCCCCCCCC/C=C/CC
Compound: 7,8,7',8'-Tetradehydroastaxanthin
SMILES: O[C@H]1CC(C(=C(C1=O)C)C#C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C#CC=2C(C[C@H](O)C(=O)C2C)(C)C)/C)/C)\C)(C)C
Compound: (8Z,d18:1) sphingosine
SMILES: O[C@H](CCCC/C=C\CCCCCCCCC)[C@@H](N)CO
Compound: 25-O-Desacetyl rifabutin
SMILES: O[C@H]1[C@H]([C@H](O)[C@H]([C@@H](OC)C=CO[C@]2(OC3=C(C2=O)C=4C(C(O)=C3C)=C(O)C(NC(=O)C(=CC=C[C@@H]([C@H](O)[C@H]1C)C)C)=C(C4O)C=NN5CCN(CC5)C)C)C)C
Compound: 3-(2-hydroxyphenyl)oxirane-2-carbaldehyde
SMILES: O1C(C1C=O)C=2C(O)=CC=CC2
Compound: xi-1-Butoxy-1-methoxyethane
SMILES: O(CCCC)C(OC)C
Compound: 5,7,2'-Trihydroxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(O)=CC2O)C=3C(O)=CC=CC3
Compound: (2S)-5,7,3',4'-Tetrahydroxy-6-(1,1-dimethylallyl)flavanone
SMILES: O1[C@@H](CC(=O)C=2C(O)=C(C(C)(C)C=C)C(O)=CC12)C3=CC(O)=C(O)C=C3
Compound: 6E,8E,12E-Hexadecatrien-10-ynoic acid
SMILES: OC(=O)CCCC/C=C/C=C/C#C\C=C\C=C/C
Compound: 6-[4-(2-carboxyethyl)-5-hydroxy-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC)C=C(C(O)=C2)CCC(O)=O)C(O)C(O)C(O)C1C(O)=O
Compound: beta-Hydroxy-2',6'-dimethoxy-3',4'-methylenedioxydihydrochalcone
SMILES: O1C2=C(OC)C(C(=O)CC(O)C3=CC=CC=C3)=C(OC)C=C2OC1
Compound: 1-(O-alpha-D-glucopyranosyl)-3-keto-(1,25R,27R)-octacosanetriol
SMILES: O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCCC(=O)CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C)CO
Compound: 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: DHCEO
SMILES: O[C@]12[C@@]([C@@]3(C([C@]4([C@@]([C@@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC1=O)[H])(CC[C@H](O)C2)C
Compound: 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-23E-cholestan-27-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C/C=C/C(CO)C(O)=O)C)[H])[H])C
Compound: Dehydrodeguelin,7a,13a-Didehydrodeguelin
SMILES: O1C(C=CC=2C=3OC4=C(C=5C(OC4)=CC(OC)=C(OC)C5)C(=O)C3C=CC12)(C)C
Compound: Isoembigenin
SMILES: O1[C@](C(O)[C@@H](O)[C@@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(OC)C=C4)[H]
Compound: 10-(3,4-dimethyl-5-pentylfuran-2-yl)-decanoic acid
SMILES: O1C(CCCCCCCCCC(O)=O)=C(C(=C1CCCCC)C)C
Compound: Cyanidin 3,5-di-(6-acetylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)COC(=O)C)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)C
Compound: Dehydromatricaric acid
SMILES: OC(=O)/C=C/C#CC#CC#CC
Compound: 7,7'-Dihydroxy-6,8'-bicoumarin
SMILES: O1C=2C(C=3C=C4C(OC(=O)C=C4)=CC3O)=C(O)C=CC2C=CC1=O
Compound: Laurifolin (flavonoid)
SMILES: O1C(C(O)CC2=C1C=C(O)C3=C2OC(CC3=O)C4=CC=C(O)C=C4)(C)C
Compound: PE(12:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: cis-1,2-dimethylcyclohexane
SMILES: [C@H]1([C@@H](CCCC1)C)C
Compound: Quercetin 3-methyl ether 7-alpha-L-arabinofuranosyl-(1->6)-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO
Compound: Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C
Compound: 3-Phenyl-4-pentenal
SMILES: O=CCC(C1=CC=CC=C1)C=C