MonarchInit/C3PO huggingface dataset:
Compound: RapaLink-1
SMILES: O([C@@]1([C@](OC([H])([H])[H])(C([C@](C(C1([H])[H])([H])[H])(C([C@]([C@]2(OC(=O)[C@@]3(N(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])C(=O)C(=O)[C@@]4(O[C@@](C(C([C@]4(C([H])([H])[H])[H])([H])[H])([H])[H])(C([C@@](OC([H])([H])[H])(C(C([H])([H])[H])=C(C(=C(C(=C([C@](C([C@](C(=O)[C@](OC([H])([H])[H])([C@@](O[H])(C(=C([C@](C(=O)C2([H])[H])(C([H])([H])[H])[H])[H])C([H])([H])[H])[H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])[H])[H])[H])[H])[H])([H])[H])[H])O[H])[H])[H])(C([H])([H])[H])[H])([H])[H])[H])([H])[H])[H])[H])C(C(OC(C=5N=NN(C5[H])C(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(C(=O)N(C(C(C(C(N6N=C(C=7C6=NC(=NC7N([H])[H])[H])C8=C(C=9N=C(OC9C(=C8[H])[H])N([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H]
Compound: XL413
SMILES: [H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1
Compound: 6-hydroxy-pseudooxy-nornicotinium
SMILES: [NH3+]CCCC(=O)C1=CN=C(O)C=C1
Compound: varespladib(1-)
SMILES: CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1
Compound: 5-methyltetrahydrofolate(2-)
SMILES: CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2
Compound: varespladib
SMILES: CCC1=C(C(=O)C(N)=O)C2=C(OCC(O)=O)C=CC=C2N1CC1=CC=CC=C1
Compound: 2,5-dimethoxy-4-bromophenethylamine
SMILES: COc1cc(CCN)c(OC)cc1Br
Compound: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-Rib-ol-(5-P-2)-alpha-D-GalpO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: metcamifen
SMILES: CNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1OC
Compound: 2''-O-hexadecanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCCCCCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-tetradecanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCCCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-Rib-ol-(5-P-2)-alpha-D-GalpO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: N-(2R-hydroxyoctadecanoyl)-4E,8Z-octadecasphingadienine
SMILES: [C@]([C@@](/C=C/CC/C=C\CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO
Compound: GlcCer(d18:0/18:0(2OH[R]))
SMILES: [C@]([C@@](CCCCCCCCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: 2''-O-dodecanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-decanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: GlcCer(d18:1(8E)/18:0(2OH[R]))
SMILES: [C@]([C@@](CCCC/C=C/CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: GlcCer(d18:2(4E,8E)/16:0(2OH[R]))
SMILES: [C@]([C@@](/C=C/CC/C=C/CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCC)O)([H])CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: GlcCer(d18:2(4E,8E)/18:0(2OH[R]))
SMILES: [C@]([C@@](/C=C/CC/C=C/CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: cerebroside D
SMILES: C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)NC(=O)C(CCCCCCCCCCCCCCCC)O
Compound: 2''-O-octanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-octadecanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: levomefolate calcium
SMILES: [Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2
Compound: (2Z,4E)-2-aminomuconic acid
SMILES: N\C(=C/C=C/C(O)=O)C(O)=O
Compound: (2E,4Z)-2-aminomuconic acid
SMILES: N\C(=C\C=C/C(O)=O)C(O)=O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-aminomuconate
SMILES: [H]C(=CC=C(N)C([O-])=O)C([O-])=O
Compound: alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: saikosaponin C
SMILES: [H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O
Compound: dysidenin
SMILES: C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)C1=NC=CS1)C(Cl)(Cl)Cl
Compound: glycyrrhetic acid 3-O-glucuronide
SMILES: [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: trans-2-octenoyl-L-carnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)/C=C/CCCCC
Compound: stearoyl-L-carnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC(O)=O)C(=O)CCCCCCCCCCCCCCCCC
Compound: arachidonoyl-L-carnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: succinyl-L-carnitine
SMILES: O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCC(O)=O
Compound: succinylglycine
SMILES: O=C(NCC(O)=O)CCC(O)=O
Compound: adipoylglycine
SMILES: O=C(NCC(O)=O)CCCCC(O)=O
Compound: sulforaphane-cysteine
SMILES: S(=O)(CCCCNC(SC[C@H](N)C(O)=O)=S)C
Compound: sulforaphane-cysteine-glycine
SMILES: S(=O)(CCCCNC(SCC(N)C(=O)NCC(O)=O)=S)C
Compound: sulforaphane-glutathione
SMILES: S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=S)NCCCCS(=O)C
Compound: N-acetyl-S-allylcysteine
SMILES: S(C[C@H](NC(=O)C)C(O)=O)CC=C
Compound: 3-hydroxycotinine
SMILES: OC1C[C@H](N(C1=O)C)C=2C=CC=NC2
Compound: p-hydroxyatorvastatin
SMILES: FC1=CC=C(C=2N(C(C(C)C)=C(C2C3=CC=CC=C3)C(=O)NC4=CC=C(O)C=C4)CC[C@@H](O)C[C@@H](O)CC(O)=O)C=C1
Compound: 3,5-dihydroxybenzoic acid sulfate
SMILES: S(OC1=CC(=CC(O)=C1)C(O)=O)(O)(=O)=O
Compound: p-coumaric acid glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C(O)=O)C(O)=O
Compound: 3,5-dihydroxycinnamic acid
SMILES: OC1=CC(=CC(O)=C1)/C=C/C(O)=O
Compound: ferulic acid 4-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)C(O)=O
Compound: 3-(3,5-dihydroxyphenyl)propionic acid
SMILES: OC1=CC(CCC(O)=O)=CC(O)=C1
Compound: dihydroisoferulic acid
SMILES: O(C1=C(O)C=C(CCC(O)=O)C=C1)C
Compound: dihydroisoferulic acid 3-glucuronide
SMILES: O1[C@@H](OC=2C=C(CCC(O)=O)C=CC2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 2,4,6-trihydroxybenzaldehyde
SMILES: OC1=C(C(O)=CC(O)=C1)C=O
Compound: hesperetin 7-glucuronide
SMILES: O1[C@@H](OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: hesperetin 7-sulfate
SMILES: S(OC=1C=C2O[C@@H](CC(=O)C2=C(O)C1)C3=CC(O)=C(OC)C=C3)(O)(=O)=O
Compound: daidzein diglucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C=C4)C(=O)C3C=C2)C(O)=O
Compound: daidzein 7-glucuronide-4'-sulfate
SMILES: S(OC1=CC=C(C=2C(=O)C3=C(OC2)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C=C1)(O)(=O)=O
Compound: daidzein 4'-glucuronide-7-sulfate
SMILES: S(OC1=CC=2OC=C(C3=CC=C(O[C@H]4O[C@H](C(O)[C@@H](O)C4O)C(O)=O)C=C3)C(=O)C2C=C1)(O)(=O)=O
Compound: genistein 4'-glucuronide-7-sulfate
SMILES: S(OC=1C=C2OC=C(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)C(=O)C2=C(O)C1)(O)(=O)=O
Compound: genistein 7-glucuronide-4'-sulfate
SMILES: S(OC1=CC=C(C=2C(=O)C=3C(OC2)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)=CC3[O-])C=C1)(O)(=O)=O.[Na+].[Na+]
Compound: genistein 7-sulfate
SMILES: S(OC=1C=C2OC=C(C(=O)C2=C(O)C1)C3=CC=C(O)C=C3)(O)(=O)=O
Compound: biochanin A 7-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C(O)=O
Compound: formononetin 7-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC=C(OC)C=C4)C(O)=O
Compound: isorhamnetin 3-glucuronide
SMILES: O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: tyrosol glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)CCO)C(O)=O
Compound: hydroxytyrosol 3'-glucuronide
SMILES: O1[C@@H](OC=2C=C(CCO)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: hydroxytyrosol 4'-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)CCO)C(O)=O
Compound: hydroxytyrosol 3'-sulfate
SMILES: S(OC=1C=C(CCO)C=CC1O)(O)(=O)=O
Compound: hydroxytyrosol 4'-sulfate
SMILES: S(OC1=C(O)C=C(CCO)C=C1)(O)(=O)=O
Compound: curcumin glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C(=O)CC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C(O)=O
Compound: curcumin sulfate
SMILES: S(OC1=C(OC)C=C(C=C1)/C=C/C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)(O)(=O)=O
Compound: malathion diacid
SMILES: S(P(=S)(OC)OC)C(CC(O)=O)C(O)=O
Compound: dimethyl dithiophosphate
SMILES: S(P(SC)(O)=O)C
Compound: diethyl dithiophosphate
SMILES: SP(=S)(OCC)OCC
Compound: Ophthalmate
SMILES: O=C(N[C@@H](CC)C(=O)NCC([O-])=O)CC[C@H]([NH3+])C([O-])=O
Compound: Lacosamide-glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)N[C@H](COC)C(=O)NCC2=CC=CC=C2)C(O)=O
Compound: 3,5,2'-Trihydroxy-7,5'-dimethoxyflavone
SMILES: O1C=2C(C(=O)C(O)=C1C3=C(O)C=CC(OC)=C3)=C(O)C=C(OC)C2
Compound: 3,4-Dihydro-7-hydroxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylate
SMILES: O1C=2C(NC(=O)C1=C)=C(C=C(O)C2)C(O)=O
Compound: 15E-octadecenoic acid
SMILES: OC(=O)CCCCCCCCCCCCC/C=C/CC
Compound: 6-[(2Z)-2-carboxy-2-(phenylmethylidene)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC/C(=C/C2=CC=CC=C2)/C(O)=O)C(O)=O
Compound: 3-Oxo-3-ureidoisobutyrate
SMILES: O=C(NC(=O)N)C(C)C(O)=O
Compound: 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal
SMILES: O(C1=C(C=CC(O)=C1)/C=C/C=O)C
Compound: 2-{[hydroxy(2-methoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C=1C(C(=O)NCC(O)=O)=CC=CC1)C
Compound: 4-NAPHTHALIMIDOBUTYRIC ACID
SMILES: O=C1N(CCCC(O)=O)C(=O)C=2C=3C1=CC=CC3C=CC2
Compound: Sphingofungin F
SMILES: O[C@H]([C@@](N)(C)C(O)=O)[C@H](O)[C@@H](O)/C=C/CCCCCCC(=O)CCCCCC
Compound: 3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propanoic acid
SMILES: O1C(C(O)C(O)C(O)C1O)COC(=O)CC(O)=O
Compound: 11-keto Fluprostenol
SMILES: FC(F)(F)C1=CC(OC[C@H](O)\C=C\[C@@H]2[C@H]([C@@H](O)CC2=O)C/C=C\CCCC(O)=O)=CC=C1
Compound: HDMBOA-Glc
SMILES: O1C(C(O)C(O)C(O)C1OC2OC3=C(N(OC)C2=O)C=CC(OC)=C3)CO
Compound: 3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone
SMILES: O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4
Compound: 7-hexadecynoic acid
SMILES: OC(=O)CCCCCC#CCCCCCCCC
Compound: 3-chloro-4-hydrazinophenylmethylsulfonylmethyl sulfone
SMILES: ClC=1C=C(S(=O)(=O)CS(=O)(=O)C)C=CC1NN
Compound: 3-hydroxy-6-methyl-2H-chromen-2-one
SMILES: O1C2=C(C=C(C=C2)C)C=C(O)C1=O
Compound: (3S,4S,6R,7S)-1,10-Bisaboladiene-3,4-diol
SMILES: OC1CC(C(CCC=C(C)C)C)C=CC1(O)C
Compound: 2-{[(2H-1,3-benzodioxol-5-yl)(hydroxy)methylidene]amino}acetic acid
SMILES: O1C2=C(OC1)C=CC(=C2)C(=O)NCC(O)=O
Compound: Aspartyl-Hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(CC1=CC(OC)=C(O)C=C1)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-{[3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC(C(O)C3=O)C4=CC(OC)=C(O)C=C4)C=C(O)C2O)C(O)C(O)C(O)C1C(O)=O
Compound: 2-Hydroxylinolenic acid
SMILES: OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O
Compound: N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propanimidic acid
SMILES: O=C(NCCCCN)CCC1=CC(O)=C(O)C=C1
Compound: {[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC(O)(C(O)C1O)CO)(O)(=O)=O
Compound: 5-benzyloxolan-2-one
SMILES: O1C(CCC1=O)CC2=CC=CC=C2
Compound: Matricaric acid
SMILES: OC(=O)/C=C/C#CC#C\C=C\C
Compound: 2-{[hydroxy(3-methoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C=1C=C(C(=O)NCC(O)=O)C=CC1)C
Compound: Epoxyfumitremorgin C
SMILES: O1C23N(C(C=4NC5=C(C4C12)C=CC(OC)=C5)C=C(C)C)C(=O)C6N(C3=O)CCC6
Compound: Pectenotoxin 7
SMILES: O1C23O[C@](C[C@]1(CC2)C(O)=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]
Compound: Lysinoalanine
SMILES: OC(=O)[C@@H](N)CCCCNCC(N)C(O)=O
Compound: 5-(4-methoxyphenyl)pent-1-en-3-one
SMILES: O(C1=CC=C(CCC(=O)C=C)C=C1)C
Compound: 9-Hydroxy-4-methoxypsoralen 9-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4)CO
Compound: 1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]-
SMILES: S(=O)(=O)(NC)CC1=CC2=C(NC=C2CC(O)=O)C=C1
Compound: LysoPA(8:0/0:0)
SMILES: P(OCC(O)COC(=O)CCCCCCC)(O)(O)=O
Compound: Phenylacetylglycine methyl ester
SMILES: O=C(NCC(OC)=O)CC1=CC=CC=C1
Compound: Patuletin 7-O-sulfate
SMILES: S(OC=1C=C2OC(=C(O)C(=O)C2=C(O)C1OC)C3=CC(O)=C(O)C=C3)(O)(=O)=O
Compound: 5-hydroxyoct-4-enoylglycine
SMILES: O/C(/CCC)=C\CCC(=O)NCC(O)=O
Compound: Chlorosesamone
SMILES: ClC=1C(=C(O)C2=C(C1O)C(=O)C=CC2=O)CC=C(C)C
Compound: 7-Hydroxy-8-methoxyflavanone
SMILES: O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3
Compound: 6-bromo-tetracosa-5E,9Z-dienoic acid
SMILES: Br/C(/CC/C=C\CCCCCCCCCCCCCC)=C/CCCC(O)=O
Compound: 4-Hepteneoylglycine
SMILES: O=C(NCC(O)=O)CC/C=C/CC
Compound: 2-[(4-methoxyphenyl)formamido]acetic acid
SMILES: O(C1=CC=C(C=C1)C(=O)NCC(O)=O)C
Compound: 3,4,5-trihydroxy-6-[(oxolan-2-yl)methoxy]oxane-2-carboxylic acid
SMILES: O1C(OCC2OCCC2)C(O)C(O)C(O)C1C(O)=O
Compound: 2-{[hydroxy(4-methoxy-1-benzofuran-5-yl)methylidene]amino}acetic acid
SMILES: O1C2=C(C(OC)=C(C=C2)C(=O)NCC(O)=O)C=C1
Compound: 5S,6S-epoxy-15R-hydroxy-ETE
SMILES: O(CCOCCOC)CCOCCO
Compound: 6-[3-(carboxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)CC(O)=O)C(O)=O
Compound: Anigorufone
SMILES: OC=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1
Compound: Humulol
SMILES: OC1(CCCC(=CCC(C=CC1)(C)C)C)C
Compound: 4-Methylene-2-oxoglutarate
SMILES: OC(=O)C(=C)CC(=O)C(O)=O
Compound: 7-octenoylglycine
SMILES: O=C(NCC(O)=O)CCCCCC=C
Compound: Norhydromorphone
SMILES: O1[C@@]2([C@]34[C@]([C@](NCC3)(CC5=C4C1=C(O)C=C5)[H])(CCC2=O)[H])[H]
Compound: CAY10499
SMILES: O(CC1=CC=CC=C1)C(=O)NC2=C(C=C(N3N=C(OC3=O)OC)C=C2)C
Compound: Avenanthramide 2
SMILES: O(C=1C=C(NC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=CC1O)C(O)=O)C
Compound: 5-Hepteneoylglycine
SMILES: O=C(NCC(O)=O)CCC/C=C/C
Compound: 1-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propane-1,3-diol
SMILES: O1C2=C(C=C(C(O)CCO)C=C2)C=C1C3=CC=4OCOC4C=C3
Compound: 1-benzofuran-4-ol
SMILES: O1C=2C(=C(O)C=CC2)C=C1
Compound: 3-(3,4-dihydroxyphenyl)-N-(3-oxopropyl)propanimidic acid
SMILES: O=C(NCCC=O)CCC1=CC(O)=C(O)C=C1
Compound: 1H-Indole-4-acetic acid, 2,3-dihydro-2-oxo-
SMILES: O=C1NC=2C(C1)=C(CC(O)=O)C=CC2
Compound: Irenolone
SMILES: OC1=CC=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O
Compound: (2E)-N-(4-amino-2,3-dihydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid
SMILES: OC(C(O)CN)CNC(=O)/C=C/C1=CC=C(O)C=C1
Compound: 2-Methyl-4-pentyloxazole
SMILES: O1C=C(N=C1C)CCCCC
Compound: Isoswertisin 2''-O-(2'''-methylbutyrate)
SMILES: O1[C@](C(OC(=O)C(CC)C)[C@@H](O)[C@H](O)C1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(O)C=C4)[H]
Compound: N-Ornithyl-L-taurine
SMILES: S(O)(=O)(=O)CCNC(=O)C(N)CCCN
Compound: 2-O-ethyl PAF C-16
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: Pinocembrin 7-O-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)C
Compound: Adlumidiceine
SMILES: O1C=2C=C(C(CC(=O)C3=C(C=4OCOC4C=C3)C(O)=O)=CC2OC1)CCN(C)C
Compound: 6-{[2,2-dimethyl-6-(3-oxo-3-phenylpropyl)-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C3=C(OC(C=C3)(C)C)C=CC2CCC(=O)C4=CC=CC=C4)C(O)C(O)C(O)C1C(O)=O
Compound: MDAI
SMILES: O1C=2C=C3CC(N)CC3=CC2OC1
Compound: (3-Phenylpropionyl)glycine methyl ester
SMILES: O=C(NCC(OC)=O)CCC1=CC=CC=C1
Compound: N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine
SMILES: O=C(NC1=CC(=O)C(=O)C=C1)CCC(N)C(O)=O
Compound: saikogenin E
SMILES: [H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O
Compound: 6-hydroxy-pseudooxy-nornicotine
SMILES: NCCCC(=O)C1=CN=C(O)C=C1
Compound: SYC-435
SMILES: CC1=CC(=O)N(O)C(CC2=CC=CC=C2)=C1
Compound: 1-hydroxy-4-methyl-6-phenylpyridin-2-one
SMILES: CC1=CC(=O)N(O)C(=C1)C1=CC=CC=C1
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)]-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[beta-D-Manp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-{alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)]-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->6)-{alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)]-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2''-O-hexanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCCC)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: alpha-L-Fucp-(1->6)-{alpha-L-Fucp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)]-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion
SMILES: [C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(OCC[NH2+]C)(=O)[O-]
Compound: 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion
SMILES: [C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(OCC[NH+](C)C)(=O)[O-]
Compound: 8,12-iso-ipf2alpha-vi
SMILES: O[C@H]1[C@H]([C@H]([C@@H](O)C1)/C=C/C(O)CCCC(O)=O)C/C=C\CCCCC
Compound: 4-((5-(4-nitrophenyl)oxazol-2-yl)amino)benzonitrile
SMILES: [N+](=O)([O-])C1=CC=C(C=C1)C2=CN=C(O2)NC3=CC=C(C#N)C=C3
Compound: 4-deoxy-4-sulfo-D-erythrose(1-)
SMILES: [O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O
Compound: 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH3+])(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion
SMILES: [C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH2+]C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion
SMILES: [C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[NH+](C)C)(=O)[O-])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion
SMILES: C(C[NH2+]C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion
SMILES: C(C[NH+](C)C)OP(=O)([O-])OC[C@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(=O)CCCCCCCCCCCCCCC
Compound: 3-hydroxy-3-phenylpropionitrile
SMILES: OC(CC#N)C1=CC=CC=C1
Compound: DDR1-IN-1
SMILES: CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(OC3=CC4=C(NC(=O)C4)C=C3)=C2)C(F)(F)F)CC1
Compound: Met-enkephalin zwitterion
SMILES: CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O
Compound: Met-enkephalin-Arg-Phe(1+)
SMILES: C1=CC(C[C@@H](C(NCC(=O)NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([O-])=O)CC2=CC=CC=C2)=O)CCCNC(=[NH2+])N)=O)CCSC)=O)CC3=CC=CC=C3)=O)[NH3+])=CC=C1O
Compound: Arg-Phe(1+)
SMILES: NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O
Compound: 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
SMILES: OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1
Compound: (2S,3R)-PPDA
SMILES: OC(=O)[C@@H]1NCCN([C@@H]1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1
Compound: Pectenotoxin 2
SMILES: O1[C@@]23O[C@](C[C@@]1(CC2)C)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]
Compound: 17-U-46619
SMILES: O1[C@]2([C@H]([C@H]([C@](C2)(C1)[H])C/C=C\CCCC(O)=O)/C=C/[C@@H](O)C/C=C\CC)[H]
Compound: Yucalexin P17
SMILES: OC1C(C2C(C3C(CC2)=CC(C(O)C3)(C)C=C)(CC1=O)C)(C)C
Compound: (2-{4-[3-(2-chloroethyl)-2,3-diphenyloxiran-2-yl]phenoxy}ethyl)dimethylamine
SMILES: ClCCC1(OC1(C2=CC=C(OCCN(C)C)C=C2)C3=CC=CC=C3)C4=CC=CC=C4
Compound: Tryptophyl-Hydroxyproline
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](N)CC=2C=3C(NC2)=CC=CC3)C(O)=O
Compound: (2R)-2-Hydroxy-2-phenylethyl glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC(O)C2=CC=CC=C2
Compound: Trilobinone
SMILES: O=C1C2C(CCCC2(C)C)(C=3C(C1O)=CC(=C(O)C3)C(C)C)C
Compound: (S)-(-)-1,1'-Bi-2-naphthol
SMILES: OC1=C(C=2C=3C(C=CC2O)=CC=CC3)C=4C(C=C1)=CC=CC4
Compound: TR-Saponin B
SMILES: OC1C2(C3(C(C4(C(CC3)C(C(OC5OC(C(O)C(OC6OCC(O)C(O)C6O)C5O)C(O)=O)CC4)(C)C(OC)=O)C)CC=C2C7C(C1O)(C(OC(=O)C(CC)C)C(OC(=O)/C(/C)=C\C)C(C7)(C)C)CO)C)C
Compound: 1-hydroxy-4-phenylbutan-2-one
SMILES: O=C(CCC1=CC=CC=C1)CO
Compound: Tizoxanide glucuronide
SMILES: S1C(NC(=O)C=2C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=CC2)=NC=C1[N+]([O-])=O
Compound: Spirolide E
SMILES: O1C2(OC(CCC2(O)C)CC(CCCC(=O)C3(C(C(=C(CC3)C4OC(=O)C(=C4)C)C)/C=C(/C(O)CC)\C)CCC(CN)C)=C)CCC15OCC(C5)C
Compound: 12-epi Leukotriene B3
SMILES: O[C@H](CCCCCCCC)C=CC=CC=C[C@@H](O)CCCC(O)=O
Compound: Spirolide A
SMILES: O1C23OC(C(C2)C)CC(O)C(=CC4C5(CCC(=C4C)C6OC(=O)C(=C6)C)CCC(CN=C5CCCC(CC7OC1(CC3)C(O)(CC7)C)=C)C)C
Compound: 14-hydroxyclarithromycin
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](C(=O)[C@@H](C[C@]1(OC)C)C)C)C)C(O)C)=O)C)C)[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C
Compound: Shyobunol
SMILES: OC1C(CCC(C1C(C)=C)(C)C=C)C(C)C
Compound: 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside
SMILES: O1C2(C3(C(C(C(CC3=O)C(O)(C)C)(C(O)CC(O)=O)CO)CCC2(C(OC4OC(C(O)C(O)C4O)CO)C=5C=COC5)C)C)C1C(O)=O
Compound: PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2-(sulfooxy)acetic acid
SMILES: S(OCC(O)=O)(O)(=O)=O
Compound: 2-{[hydroxy(2,3,4-trimethoxyphenyl)methylidene]amino}acetic acid
SMILES: O(C1=C(C=CC(OC)=C1OC)C(=O)NCC(O)=O)C
Compound: PS(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2-Pentanamido-3-phenylpropanoic acid
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)CCCC
Compound: PS(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Propylene glycol stearate
SMILES: OC(=O)CCCCCCCCCCCCCCCCC.OC(CO)C
Compound: 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid
SMILES: O1C2=C(OC1)C=CC(=C2)C(=O)CC(O)=O
Compound: 3-(4-Methylphenyl)oxiranecarboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC=C(C=C2)C
Compound: Polyporusterone C
SMILES: O[C@]12[C@@]([C@@]([C@@](O)([C@@H]3OC3C(C(C)C)C)C)(CC1)[H])(CC[C@@]4([C@@]5([C@@](C[C@@H](O)[C@@H](O)C5)(C(=O)C=C24)[H])C)[H])C
Compound: 4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenol
SMILES: OC1=CC=C(/C(=C(\CC)/C2=CC=CC=C2)/C3=CC=CC=C3)C=C1
Compound: PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4
Compound: PI(14:0/22:2(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)CCCCCCCCCCCCC)(O)=O
Compound: 6-(3-carboxy-2,4,6-trihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C(O)=CC2O)C(O)=O)C(O)=O
Compound: PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: PE-Cer(d16:2(4E,6E)/18:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
SMILES: O=C1C(CC2=C1NCCC=C2)CC
Compound: PE-Cer(d14:1(4E)/18:0(2OH))
SMILES: P(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)(OCCN)(O)=O
Compound: 9-(4-Hydroxyphenyl)-2-methoxy-1H-phenalen-1-one
SMILES: O(C=1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1)C
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: Agavoside B
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H](C18OC[C@@H](CC8)C)C)[H])[H]
Compound: PE(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: Apo-10'-violaxanthal
SMILES: O1C2(C1(CC(O)CC2(C)C)C)/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(\C)/C=C\C=O
Compound: Notoginsenoside Fe
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)(C)C)[H])C)(C1)[H])C)(CC[C@@]2([C@@](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@H]([C@H](O)[C@H]7O)CO)(CCC=C(C)C)C)[H])C)[H]
Compound: Azaspiracid 3
SMILES: O1[C@]2(NC[C@H](C[C@H]2C)C)C[C@@]3(O[C@]4(O[C@]([C@]13[H])(C[C@H](C4)C)[H])CC([C@H]5O[C@@](O)([C@@H](O)[C@@]6(O[C@@]7([C@@](O[C@]8(O[C@]9(O[C@@H](CC=C9)/C=C/CCC(O)=O)CC8)[C@H](C7)C)(C6)[H])[H])[H])CC[C@@H]5C)=C)[H]
Compound: Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside]
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)CO)CO)C(O)C6O)CO)C(O)C5)C)CC3)C2)C)C(C19OCC(CC9)C)C
Compound: Beta-Solamarine
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H](O)[C@H]6O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]19NC[C@H](CC9)C)C)[H])[H]
Compound: Nb-trans-p-Coumaroylserotonin glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3C(CCNC(=O)/C=C/C4=CC=C(O)C=C4)=CNC3C=C2)CO
Compound: C.I. Pigment Yellow 100
SMILES: S(O)(=O)(=O)C1=CC=C(N2N=C(C(/N=N/C3=CC=C(S([O-])(=O)=O)C=C3)C2=O)C(O)=O)C=C1.S(O)(=O)(=O)C1=CC=C(N2N=C(C(/N=N/C3=CC=C(S([O-])(=O)=O)C=C3)C2=O)C(O)=O)C=C1.S(O)(=O)(=O)C1=CC=C(N2N=C(C(/N=N/C3=CC=C(S([O-])(=O)=O)C=C3)C2=O)C(O)=O)C=C1.[Al+3]
Compound: N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine
SMILES: OC1C(C(CC1)CC(=O)NC(C(CC)C)C(O)=O)C/C=C/CC
Compound: CDP-DG(18:2(9Z,11Z)/a-15:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCC/C=C\C=C/CCCCCC)(O)=O)(O)=O
Compound: Momordicasaponin I
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6OC7OC(C(OC8OCC(O)C(O)C8O)C(OC9OC(C(O)C(OC%10OCC(O)C(O)C%10O)C9O)CO)C7O)C)C)=O)=CC3)C)(CC2)C)(CC1)C)(C)C=O)C%11OC(C(O)C(OC%12OC(C(O)C(O)C%12O)C)C%11OC%13OC(C(O)C(O)C%13O)CO)C(O)=O
Compound: CDP-DG(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))
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/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: Methyl 7,10,13-hexadecatrienoate
SMILES: O(C(=O)CCCCCC=CCC=CCC=CCC)C
Compound: Chloromarmin
SMILES: ClC(C(O)CC/C(=C/COC1=CC=2OC(=O)C=CC2C=C1)/C)(C)C
Compound: Melilotoside D
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(O)C6OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)C)CO
Compound: Collybial
SMILES: O=C1C2C(C3C(C(C3)(C)C)CC=C2C=O)(C1)C
Compound: Maduramicin
SMILES: O1[C@]([C@@]2(O[C@]([C@@]3(O[C@](C[C@@H]3O[C@H]4O[C@H]([C@H](OC)[C@@H](OC)C4)C)([C@]5(O[C@](O)([C@@H](C[C@@H]5C)C)C)[H])[H])[H])(CC2)C)[H])(CC[C@@]16O[C@@]([C@@H]([C@@H](O)C6)C)([C@H]([C@@]7(O[C@@](O)([C@H]([C@H](OC)[C@H]7OC)C)CC(O)=O)[H])C)[H])C.N
Compound: Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C(O)C5)C)CC4)C)CCC1(C(CC2)C=8COC(=O)C8)C
Compound: Digoxigenin bisdigitoxoside
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)C6)C)[C@@H](O)C5)C)CC4)[H])C)(C[C@@H](O)[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Compound: Lycopersiconol
SMILES: OC1C(C2(C(C3C(C4(C(CC3)CC(O)CC4)C)CC2)C1)C)C(=O)C
Compound: Ganoderic acid Mc
SMILES: OC1C2(C(C(C1)C(C(OC(=O)C)C/C=C(\C)/C(O)=O)C)(CCC=3C4(C(C(C(OC(=O)C)CC4)(C)C)CC(OC(=O)C)C23)C)C)C
Compound: Lansioside C
SMILES: O(C1C(C2C(C(C(CC2)=C)CCC3C(C(CC=C3C)C(C)=C)(CCC(O)=O)C)(CC1)C)(C)C)C4OCC(O)C(O)C4O
Compound: Glucoconvallatoxoloside
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(OC6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)CO)C(O)C5O)C)CC4)CO)CCC1(C(CC2)C=8COC(=O)C8)C
Compound: Isosteviol
SMILES: O=C1[C@@]2(C[C@@]3([C@]([C@]4([C@](CC3)([C@](CCC4)(C)C(O)=O)[H])C)(CC2)[H])C1)C
Compound: Glucosinalbin
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\C(=N\OS(O)(=O)=O)\CC2=CC=C(O)C=C2
Compound: Hydroxydestruxin B
SMILES: O1C(C(=O)N2C(CCC2)C(=O)NC(C(CC)C)C(=O)N(C(C(C)C)C(=O)N(C(C(=O)NCCC1=O)C)C)C)CC(O)(C)C
Compound: Idoxanthin
SMILES: OC1CC(C(=C([C@H]1O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CC(O)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: Ichangic acid 17-beta-D-glucopyranoside
SMILES: O1C2(C3(C(C4(C(CC3=O)C(O)(C)C)C(O)CC(OC4)=O)CCC2(C(OC5OC(C(O)C(O)C5O)CO)C=6C=COC6)C)C)C1C(O)=O
Compound: Isovitexin 2''-(6'''-p-coumaroylglucoside)
SMILES: O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)CO)C5OC(C(O)C(O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: Humulenol II
SMILES: O[C@@H]1CCC(=CCC(C=CCC1=C)(C)C)C
Compound: Lipoyl-GMP
SMILES: S1SCCC1CCCCC(=O)NC2=NC=3N([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)COP(O)(O)=O)C=NC3C(=O)N2
Compound: Hoduloside VII
SMILES: O(CC12C3(C(C4(C(CC3)C(C(OC5OCC(O)C(O)C5OC6OC(C(O)C(O)C6O)C)CC4)(C)C)C)CCC1C(C(=O)C2)C(O)(C/C=C/C(O)(C)C)C)C)C7OC(C(O)C(O)C7O)CO
Compound: Melongoside O
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(OC6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6O)CO)CC5)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C
Compound: Fenofibryl glucuronide
SMILES: ClC1=CC=C(C(=O)C2=CC=C(OC(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=O)(C)C)C=C2)C=C1
Compound: N-(1-Deoxy-1-fructosyl)tyrosine
SMILES: O1C(O)([C@@H](O)[C@H](O)[C@H]1CO)CN[C@@H](CC2=CC=C(O)C=C2)C(O)=O
Compound: Evobioside
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@@H](O)[C@H]5O)C)CC4)[H])C)(CC[C@@]1([C@H](CC2)C=7COC(=O)C7)C)[H])[H]
Compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)propanimidic acid
SMILES: O=C(NCCC1=CC(OC)=C(OC)C=C1)CCC2=CC(O)=C(OC)C=C2
Compound: Epimetendiol
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)C=C4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: PA(14:0/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: Dihydronepetalactone
SMILES: O1CC(C2C(C(CC2)C)C1=O)C
Compound: PA(20:3(5Z,8Z,11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(O)(O)=O
Compound: DG(8:0/19:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC)CO
Compound: PE(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PE(22:5(4Z,7Z,10Z,13Z,16Z)/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: D-erythro-Sphingosine C-20
SMILES: OC([C@@H](N)CO)\C=C\CCCCCCCCCCCCCCC
Compound: PE-NMe2(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: Cysteinyl-Tryptophan
SMILES: SCC(N)C(=O)NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O
Compound: PG(a-13:0/i-12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)CO)(O)=O
Compound: Cyclolinopeptide I
SMILES: S(=O)(CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2(N(CCC2)C1=O)[H])CC3=CC=CC=C3)CC4=CC=CC=C4)CC=5C=6C(NC5)=CC=CC6)C(C)C)CCSC)CC(C)C)C
Compound: Pitheduloside A
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(O)C6O)COC7OCC(O)C(O)C7O
Compound: CDP-DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))
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/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O)(O)=O
Compound: Prosapogenin
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)CO)(CC2)C)(CC1O)C)(C)C(OC7OC(C(O)C(O)C7O)CO)=O
Compound: CDP-DG(20:2(11Z,14Z)/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)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O)(O)=O
Compound: PS(DiMe(9,3)/MonoMe(11,3))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(=CC1C)CCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCC)(OCC(N)C(O)=O)(O)=O
Compound: Casuarine 6-alpha-D-glucoside
SMILES: O(C1C(O)C2N(C(C(O)C2O)CO)C1)C3OC(C(O)C(O)C3O)CO
Compound: RPR112698
SMILES: O1[C@]2([C@](OC(=O)C)([C@@]3([C@@]([C@@H](O)C2)(C(=O)[C@H](OC)C=4C([C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](OC(=O)[C@H](O)[C@@H](NC(OC(C)(C)C)=O)C6=CC=CC=C6)C4C)(C)C)C)[H])C1)[H]
Compound: Capsianoside II
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC/C(=C\CC/C(=C/CC\C(=C\CC[C@@](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)CO)(C)C=C)\C)/C)/C)[C@@H]1O)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: Saponin G
SMILES: O1C23OC(CC(OC4OC(C(O)C(O)C4O)C)(C3C5C(C6(C(C7(C(CC6)C(C(OC8OC(C(O)C(O)C8O)CO)CC7)(C)C)C)CC5)C)(C2)C1)C)C=C(C)C
Compound: Canescein
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@@H](O)[C@H]5O)C)CC4)C=O)([C@H](O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H])[H]
Compound: Tragopogonsaponin G
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(OC6OCC(O)C(OC7OC(C(O)C(O)C7O)CO)C6OC(=O)CCC8=CC=C(O)C=C8)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C9OC(C(O)C(O)C9O)C(O)=O
Compound: Beta-Citraurin epoxide
SMILES: O1C2(C1(CC(O)CC2(C)C)C)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O
Compound: Uralenolide
SMILES: O1[C@@]2([C@]3(C(=C4[C@]([C@]5([C@@]([C@@]6([C@]([C@]([C@@H](O)CC6)(CO)C)(CC5)[H])C)(C=C4)[H])C)(CC3)C)C[C@@](C2)(C1=O)C)C)[H]
Compound: Alliosterol 1-rhamnoside 16-galactoside
SMILES: O(C1C(C2(C(C3C(C4(C(=CC3)CC(O)CC4OC5OC(C(O)C(O)C5O)C)C)CC2)C1)C)C(C(O)CCC(C)C)C)C6OC(C(O)C(O)C6O)CO
Compound: Xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one
SMILES: OC1(CCC(=O)C=C1)C
Compound: 8-iso-17-phenyl trinor Prostaglandin F2alpha
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCC2=CC=CC=C2)C/C=C\CCCC(O)=O
Compound: 8-iso-16-cyclohexyl-tetranor Prostaglandin E2
SMILES: O[C@@H](CC1CCCCC1)CC[C@@H]2[C@@H](C(=O)CC2=O)C/C=C\CCCC(O)=O
Compound: 7-hydroxy-3-(hydroxymethyl)-1H-isochromen-1-one
SMILES: O1C(=CC2=C(C=C(O)C=C2)C1=O)CO
Compound: 7'-Carboxy-gamma-chromanol
SMILES: O1[C@](CCC[C@H](CCC(O)=O)C)(CCC=2C1=C(C(=C(O)C2)C)C)C
Compound: 5-Pentacosyl-1,3-benzenediol
SMILES: OC1=CC(CCCCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1
Compound: 4-hydroxy Nonenal Alkyne
SMILES: OC(CCCC#C)C=CC=O
Compound: 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]
SMILES: O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)CCC(=O)C)COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: 3-Methyl-1-phenyl-1-butanone
SMILES: O=C(CC(C)C)C1=CC=CC=C1
Compound: 3-Hydroxynevirapine glucuronide
SMILES: O1C(OC2=NC=3C(N(C4CC4)C=5N=CC=CC52)=NC=C(O)C3C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 3-Hydroxy-p-mentha-1,8-dien-7-al
SMILES: OC1C(CCC(=C1)C=O)C(C)=C
Compound: 3-((3R,5S)-3-butyloctahydroindolizin-5-yl)propan-1-ol
SMILES: C(CCC)[C@@H]1CCC2CCC[C@H](N12)CCCO
Compound: 27alpha-Hydroxy-8-dehydrocholesterol
SMILES: O[C@@H]1CC=2[C@@](C3=C([C@@]4([C@@]([C@](CC4)([C@@H](CCC[C@H](CO)C)C)[H])(CC3)C)[H])CC2)(CC1)C
Compound: 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate
SMILES: OC1C2C(C3C(C(CC3)C(C(O)C/C(/C)=C(/C)\C(OC4OC(C(O)C(O)C4OC5OC(C(O)C(O)C5O)CO)COC(=O)C)=O)C)(C1)C)CC=C6C2(C(O)CC(O)C6)C
Compound: 2-Phenylbutyrolactone
SMILES: O1CCC(C2=CC=CC=C2)C1=O
Compound: 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
SMILES: O=C1CCC(=C1C)C/C=C/CC
Compound: 16-phenyl tetranor Prostaglandin E1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@@H](O)CC2=CC=CC=C2
Compound: 16-phenyl tetranor Prostaglandin F2alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CC2=CC=CC=C2)C/C=C\CCCC(O)=O
Compound: 15-hydroxyicosanoic acid
SMILES: OC(CCCCCCCCCCCCCC(O)=O)CCCCC
Compound: 13-Demethylspirolide C
SMILES: O1C23OC(CCC2(O)C)CC(CCCC4=NCC(C(CC54C(C(=C(CC5)C6OC(=O)C(=C6)C)C)C=C(C(O)CC7OC1(CC3)CC7)C)C)C)=C
Compound: 12-hydroxyheptadecanoic acid
SMILES: OC(CCCCCCCCCCC(O)=O)CCCCC
Compound: (Z)-7-Hexadecen-1,16-olide
SMILES: O1CCCCCCCCC=CCCCCCC1=O
Compound: Chrysanthenone
SMILES: CC1=CCC2C(=O)C1C2(C)C
Compound: (Z)-4-Hepten-1-ol
SMILES: OCCC/C=C\CC
Compound: (E)-10-Hydroxy-2-decene-4,6-diynoic acid
SMILES: OCCCC#CC#C/C=C/C(O)=O
Compound: (3E,5Z)-1,3,5-Heptatriene
SMILES: C(=C\C)\C=C\C=C
Compound: (3beta,5alpha,6alpha,22E,24R)-Ergosta-7,9(11),22-triene-3,5,6-triol
SMILES: OC12C(C=3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)C)(CC3)C)=CC1O)(CCC(O)C2)C
Compound: (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5O)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)CO
Compound: (+)-4,11-Eudesmadien-3-one
SMILES: O=C1CCC2(CCC(CC2=C1C)C(C)=C)C
Compound: 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
SMILES: CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
Compound: (R)-tianeptine
SMILES: CN1C2=CC=CC=C2[C@@H](NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
Compound: himastatin
SMILES: [H]C12NC3=CC=C(C=C3C1(O)CC1N2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C2CC(O)CNN2C(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)O)C1=CC=C2NC3([H])N4C(CC3(O)C2=C1)C(=O)NC(C(C)C)C(=O)OC(C(C)C)C(=O)N1NCC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C4=O
Compound: 3-(alpha-D-6-sulfoquinovosyl)-sn-glycerol(1-)
SMILES: [C@H]1(O)[C@@H](OC[C@@H](CO)O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: 6-dehydro-D-glucose
SMILES: [C@H]1(O)C(O)O[C@H](C=O)[C@H]([C@@H]1O)O
Compound: 4-deoxy-4-sulfo-D-erythrulose(1-)
SMILES: [O-]S(C[C@H](C(=O)CO)O)(=O)=O
Compound: (2R)-2-amino-3-phosphonopropanoic acid
SMILES: P(O)(O)(=O)C[C@H](N)C(O)=O
Compound: 4-Hydroxymethyl-3-methoxyphenoxyacetic acid
SMILES: O(C1=CC(OC)=C(C=C1)CO)CC(O)=O
Compound: O-phosphonothreonine
SMILES: P(OC(C(N)C(O)=O)C)(O)(O)=O
Compound: 6-sulfo-D-rhamnose(1-)
SMILES: [C@@H]1(O)C(O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: 6-sulfo-beta-D-rhamnose(1-)
SMILES: [C@@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O
Compound: 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: FIPI
SMILES: FC1=CC=2C=C(NC2C=C1)C(=O)NCCN3CCC(N4C=5C(NC4=O)=CC=CC5)CC3
Compound: Nelumboside
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=O)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: Cl-Amidine
SMILES: ClC/C(=N\CCC[C@H](NC(=O)C1=CC=CC=C1)C(=O)N)/N
Compound: Kuwanon L
SMILES: O=C([C@H]1[C@@](CC(=C[C@@]1(C=2C(O)=C([C@]3(OC=4C(C(=O)C3)=C(O)C=C(O)C4)[H])C=CC2O)[H])C)(C5=C(O)C=C(O)C=C5)[H])C6=C(O)C=C(O)C=C6
Compound: N-hexadecanoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C1=O
Compound: 8-methylcaffeine
SMILES: O=C1N(C(=O)N(C=2N=C(N(C21)C)C)C)C
Compound: Grossamide
SMILES: O1[C@@H]([C@H](C2=C1C(OC)=CC(=C2)/C=C/C(=O)NCCC3=CC=C(O)C=C3)C(=O)NCCC4=CC=C(O)C=C4)C5=CC(OC)=C(O)C=C5
Compound: Naltrexone-3-glucuronide
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)CC5CC5)(CC6=C4C1=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C=C6)[H])CCC2=O)[H]
Compound: Dehydroxymethylflazine
SMILES: O1C(C=2N=C(C=C3C2NC=4C3=CC=CC4)C(O)=O)=CC=C1
Compound: Retrocalamin
SMILES: O1[C@@]23[C@]4([C@@]([C@](CC(=O)C4O)(C(O)CC(OC)=O)C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C
Compound: 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO
Compound: Quercetin 3-sophorotrioside 7-rhamnoside
SMILES: O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)CO)CO)C3C(O)C(O)C(OC3OC4=C(OC=5C(C4=O)=C(O)C=C(OC6OC(C(O)C(O)C6O)C)C5)C7=CC(O)=C(O)C=C7)CO
Compound: Barbituric acid, 5-ethyl-5-(2-hydroxyethyl)-
SMILES: O=C1NC(=O)NC(=O)C1(CCO)CC
Compound: 3',4'-Dihydroxyflurbiprofen
SMILES: FC1=C(C2=CC(O)=C(O)C=C2)C=CC(C(C)C(O)=O)=C1
Compound: Phytolaccoside I
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(O)=O)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OCC(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO
Compound: Cofaryloside
SMILES: O[C@]12[C@]3(C[C@]([C@](O)(C3)CO)(CC1)[H])CC[C@]4([C@]2(CCC[C@@]4(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=O)C)[H]
Compound: 1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-
SMILES: OC=1C(CCCCCCCCCCO)=C(C(O)=C(OC)C1OC)C
Compound: 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A)
SMILES: FC(F)(F)C(OCF)=C(F)F
Compound: Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate
SMILES: OC1=C(CN(CC2=CC=CC=C2)C1=O)C(OCC)=O
Compound: Retinylphosphate mannose
SMILES: P(OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)(OC\C=C(\C=C\C=C(\C=C\C=2C(CCCC2C)(C)C)/C)/C)(O)=O
Compound: Farnesiferol B
SMILES: O[C@@H]1C([C@@H](C(CC1)=C)CC/C(/C)=C/COC2=CC=3OC(=O)C=CC3C=C2)(C)C
Compound: Estra-4,9-diene-3,17-dione
SMILES: O=C1[C@@]2([C@]([C@]3(C(CC2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])C
Compound: Ethylenediamine-N,N'-di-a-butyric acid
SMILES: OC(=O)C(NCCNC(CC)C(O)=O)CC
Compound: 2-Ethylbenzenethiol
SMILES: SC=1C(CC)=CC=CC1
Compound: Hydroxypentobarbital
SMILES: OC(CC(C1(CC)C(=O)NC(=O)NC1=O)C)C
Compound: 7-Acetaminoclonazepam
SMILES: ClC=1C(C2=NCC(=O)NC3=C2C=C(NC(=O)C)C=C3)=CC=CC1
Compound: 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
SMILES: O(CC(O)CNC(C)C)C=1C=2CC(=O)NC2C=CC1
Compound: 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid
SMILES: OC(=O)C=1C=C2CCC(NC2=CC1[N+]([O-])=O)CNC(C)C
Compound: 3'-Oxopentobarbitone
SMILES: O=C1NC(=O)NC(=O)C1(C(CC(=O)C)C)CC
Compound: Metoclopramide N4-sulfate
SMILES: ClC=1C=C(C(=O)NCCN(CC)CC)C(OC)=CC1NS(O)(=O)=O
Compound: N-(alpha-Linolenoyl) Tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Cyclotricuspidogenin C
SMILES: OC1C23C4(C2)C(C5(C(CC4)(C(C(O)C5)C(CCC(O)(C(C)C)CO)C)C)C)CCC3C(C(O)C1)(C)C(O)=O
Compound: Desmethyltrimeprazine
SMILES: S1C=2C(N(CC(CNC)C)C=3C1=CC=CC3)=CC=CC2
Compound: Vitisifuran B
SMILES: O1C(C(C=2C1=CC(O)=CC2C=3C4=C(OC3C5=CC=C(O)C=C5)C=CC(=C4)\C=C\C6=C7C(C(OC7=CC(O)=C6)C8=CC=C(O)C=C8)C9=CC(O)=CC(O)=C9)C%10=CC(O)=CC(O)=C%10)C%11=CC=C(O)C=C%11
Compound: Gossypurpurin
SMILES: O1C=2C3=C(C(C(C)C)=C(O)C(=O)C3=C4OC=5C6=C(C(C(C)C)=C(O)C(=O)C6=C1N4)C=C(C5C=7C(=CC8=C(C7O)C(=C(O)C(O)=C8C(C)C)C=O)C)C)C=C(C2C=9C(=CC%10=C(C9O)C(=C(O)C(O)=C%10C(C)C)C=N)C)C
Compound: Dinorpromazine
SMILES: S1C=2C(N(CCCN)C=3C1=CC=CC3)=CC=CC2
Compound: Methyl 4-chloro-1H-indole-3-acetate
SMILES: ClC=1C=2C(CC(OC)=O)=CNC2C=CC1
Compound: Khelmarin D
SMILES: O1C(C(O)C(OC2=C3C(OC(=O)C=C3)=C4C(OC(C=C4)(C)C)=C2)C5=C1C=CC6=C5OC(=O)C=C6)(C)C
Compound: Picraquassioside A
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(CCC(O)=O)C(OC)=C3C(OC=C3)=C2)CO
Compound: Artonin Q
SMILES: O1C2=C3C(C(O)(CC3=O)C(OC)=O)=C(C=C2C(=O)C4=C1C(=C5OC(C=CC5=C4O)(C)C)CC=C(C)C)C(C)=C
Compound: 14alpha-Hydroxy-4beta-deoxypaxilline
SMILES: O1C2(O)C(C3C(C4(C(CC3)CC5=C4NC=6C5=CC=CC6)C)(CC2)C)=CC(=O)C1C(O)(C)C
Compound: 3''-Chloro-3''-deoxytriphasiol
SMILES: ClC(C(O)COC1=C(CC(=O)C(C)C)C=2OC(=O)C=CC2C=C1)(C)C
Compound: 1H-1,2,4-Triazole-1-propanoic acid, 3-ethyl-4,5-dihydro-5-oxo-4-(2-phenoxyethyl)-
SMILES: O(CCN1C(=NN(C1=O)CCC(O)=O)CC)C2=CC=CC=C2
Compound: N-Acetoxymethylflindersine
SMILES: O1C(C=CC2=C1C=3C(N(C2=O)COC(=O)C)=CC=CC3)(C)C
Compound: 7-Chloro-6-demethylcepharadione B
SMILES: ClC1=C2NC(=O)C(=O)C=3C2=C(C=4C1=CC=CC4)C(OC)=C(OC)C3
Compound: Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside)
SMILES: O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO
Compound: 7,8-Dehydro-beta-micropteroxanthin
SMILES: OC1CC(C(=C(C1)C)C#C\C(\C)=C\C=C\C(=C\C=C\C=C(\CCCO)/C)\C)(C)C
Compound: Saprisartan
SMILES: BrC=1C=2C=C(CN3C(=C(N=C3CC)C4CC4)C(=O)N)C=CC2OC1C=5C(NS(=O)(=O)C(F)(F)F)=CC=CC5
Compound: Degalloyltheaflavonin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(C=5C(C6OC=7C(CC6O)=C(O)C=C(O)C7)=CC(O)=C(O)C5O)=C(O)C(O)=C(O)C4)CO
Compound: Musabalbisiane B
SMILES: O1[C@@H](O)[C@]2([C@@]3([C@@]([C@]([C@H](O)CC3)(CC(O)=O)C=O)([C@H](O)C[C@H]2CO)C(O)=O)CO)C[C@H]1C=4C=COC4
Compound: 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-
SMILES: S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3
Compound: Luteolin 4'-glucoside 7-galacturonide
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)C=3OC4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)CO
Compound: Suprofen glucuronide
SMILES: O1C(C(O)C(O)C(O)C1OC(CC#N)(C)C)CO
Compound: o-Hydroxyfinasteride
SMILES: O=C(NC(CO)(C)C)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: 3-[2-(2-Hydroxyphenoxy)ethylamino]propane-1,2-diol
SMILES: O(CCNCC(O)CO)C=1C(O)=CC=CC1
Compound: 2-thio-Acetyl MAGE
SMILES: S([C@@H](COCCCCCCCCCCCCCCCC)CO)C(=O)C
Compound: 1,4-Dideoxy-1,4-imino-D-ribitol
SMILES: O[C@@H]1[C@H](NC[C@@H]1O)CO