MonarchInit/C3PO huggingface dataset:
Compound: 1,6-di-o-phosphonohex-2-ulofuranose
SMILES: P(OCC1(OC(C(O)C1O)COP(O)(O)=O)O)(O)(O)=O
Compound: Oxalic acid-guanidine
SMILES: OC(=O)C([O-])=O.[NH2+]=C(N)N
Compound: p-Vinylbiphenyl
SMILES: C1(C2=CC=CC=C2)=CC=C(C=C1)C=C
Compound: 2-(1,3-benzothiazol-2-yl)phenol
SMILES: OC1=C(C=CC=C1)C1=NC2=C(S1)C=CC=C2
Compound: 2-(1,3-benzoxazol-2-yl)phenol
SMILES: OC1=C(C=CC=C1)C1=NC2=C(O1)C=CC=C2
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]1O
Compound: (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol
SMILES: OC12C(C3C(C4C(C(CC4)C(CCC(C(C)C)CC)C)(CC3)C)CC1O)(CCC(O)C2)C
Compound: Nummularine B
SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(NC)C)C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC=CC=4C=C1C=CC4OC
Compound: PI(17:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: Fevicordin B 2-gentiobioside
SMILES: OC1C(C2(C(C3C(C(=O)C2)(C=4C(CC3)=C(C(O)=C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)C4)C)C)(C1)C)C)C(O)(C)C(=O)CCC(OC(=O)C)(C)C
Compound: PS(O-20:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(18:4(6Z,9Z,12Z,15Z)/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)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PG(8:0/8:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Hovenidulcioside A2
SMILES: O1CC2(C3(C(C4(C(CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)C)CCC2C(C(OC(=O)C)CC6OC(=O)C(=C6)C)C)C)CC1=O
Compound: 3-hydroxyisobutyric acid
SMILES: CC(CO)C(O)=O
Compound: PG(19:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PS(P-16:0/20:5(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)CO/C=C\CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:1(11Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(O-16:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Periandrin V
SMILES: O(C1C(C2C(C3C(C4(C(CC3)C=5C(CC4)(CCC(C5)(C)C(O)=O)C)C)(CC2)C)(CC1)C=O)(C)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)C(O)=O
Compound: 2CN113
SMILES: CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O
Compound: 2CN115
SMILES: CC(C)C[C@H](NC(=O)OCC1=CC(=CC=C1)C#C)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O
Compound: 7-amino-2-(ethylsulfanyl)-5-oxo-1-phenyl-1,5-dihydro[1,2,4]triazolo[1,5-a]pyridine-6,8-dicarbonitrile
SMILES: CCSC1=NN2C(N1C1=CC=CC=C1)=C(C#N)C(N)=C(C#N)C2=O
Compound: (R)-eliprodil
SMILES: O[C@@H](CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Compound: (S)-eliprodil
SMILES: O[C@H](CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Compound: deacetylcephalosporin C
SMILES: [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O
Compound: 1,2,3,6-tetrahydrophthalic anhydride
SMILES: O=C1OC(=O)C2CC=CCC12
Compound: 1-(4-chlorophenyl)-2-[4-(4-fluorobenzyl)piperidin-1-yl]ethanol
SMILES: OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Compound: LLNL-02
SMILES: [H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2
Compound: molnupiravir
SMILES: CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO
Compound: N(4)-hydroxycytidine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO
Compound: (3S)-1,2-diazinane-3-carboxylic acid
SMILES: [C@@]1(CCCNN1)(C(O)=O)[H]
Compound: (3S)-1,2-diazinane-3-carboxylate
SMILES: [C@@]1(CCCNN1)(C([O-])=O)[H]
Compound: 3-amino-2,4-dihydroxybenzoate
SMILES: NC1=C(O)C=CC(C([O-])=O)=C1O
Compound: actinomycin X2
SMILES: [H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C(N)C(=O)C(C)=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CC(=O)CN6C(=O)[C@H](NC5=O)C(C)C)c4N=C13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
Compound: 6-beta-Hydroxy-mometasone furoate
SMILES: Cl[C@@]12[C@]([C@]3([C@@]([C@](OC(=O)C=4OC=CC4)([C@@H](C3)C)C(=O)CCl)(C[C@@H]1O)C)[H])(C(O)CC=5[C@]2(C)C=CC(=O)C5)[H]
Compound: UDP-D-glucose
SMILES: OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: PA(37:4)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: PC(P-16:0/P-16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O/C=C\CCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCC)([O-])=O
Compound: 3-amino-2-hydroxy-4-methoxybenzoate
SMILES: C=1(C([O-])=O)C=CC(=C(C1O)N)OC
Compound: 3,3-dimethyl-2-oxobutanoic acid
SMILES: CC(C)(C)C(=O)C(O)=O
Compound: 4-hydroxy-TEMPO
SMILES: CC1(C)CC(O)CC(C)(C)N1[O]
Compound: 4-oxo-TEMPO
SMILES: CC1(C)CC(=O)CC(C)(C)N1[O]
Compound: isovaleronitrile
SMILES: CC(C)CC#N
Compound: 3-methyl-1-nitrobutane
SMILES: CC(C)CC[N+]([O-])=O
Compound: Caffeoylagmatine
SMILES: O=C(NCCCCN=C(N)N)/C=C/C1=CC(O)=C(O)C=C1
Compound: phylloquinone
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
Compound: 4-methoxy-TEMPO
SMILES: COC1CC(C)(C)N([O])C(C)(C)C1
Compound: 4-carboxy-TEMPO
SMILES: CC1(C)CC(CC(C)(C)N1[O])C(O)=O
Compound: 4-amino-TEMPO
SMILES: CC1(C)CC(N)CC(C)(C)N1[O]
Compound: 4-acetamido-TEMPO
SMILES: CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1
Compound: 4-(2-iodacetamido)-TEMPO
SMILES: CC1(C)CC(CC(C)(C)N1[O])NC(=O)CI
Compound: 4-maleimido-TEMPO
SMILES: CC1(C)CC(CC(C)(C)N1[O])N1C(=O)C=CC1=O
Compound: 4-hydroxy-TEMPO benzoate
SMILES: CC1(C)CC(CC(C)(C)N1[O])OC(=O)C1=CC=CC=C1
Compound: 4-methacryloyloxy-TEMPO
SMILES: CC(=C)C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
Compound: cremeomycin(1-)
SMILES: COC1=CC=C(C([O-])=O)C(=O)C1=[N+]=[N-]
Compound: N-hydroxy-L-aspartate
SMILES: C([C@H](CC([O-])=O)NO)([O-])=O
Compound: N,N-dihydroxy-L-aspartate
SMILES: C([C@H](CC([O-])=O)N(O)O)([O-])=O
Compound: (2S)-2-nitrosobutanedioate
SMILES: C([C@H](CC([O-])=O)N=O)([O-])=O
Compound: 2-nitrobutanedioate
SMILES: C([C@H](CC([O-])=O)[N+](=O)[O-])([O-])=O
Compound: 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
Compound: fasudil(1+)
SMILES: O=S(=O)(N1CCC[NH2+]CC1)C1=CC=CC2=C1C=CN=C2
Compound: fasudil hydrochloride hydrate
SMILES: O.Cl.Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2
Compound: 20beta-dihydroprednisolone
SMILES: [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: 6beta-hydroxyprednisolone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C
Compound: [2-hydroxy-2-(9-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propoxy]sulfonic acid
SMILES: S(OCC(O)(C1OC2=C(C1OC(=O)/C(/C)=C/C)C=3OC(=O)C=CC3C=C2)C)(O)(=O)=O
Compound: (4-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]carbonyl}phenyl)oxidanesulfonic acid
SMILES: S(OC1=CC=C(C(OC2=C(OC)C=C(CC=C)C=C2)=O)C=C1)(O)(=O)=O
Compound: [(5-oxo-1,7-diphenylheptan-2-yl)oxy]sulfonic acid
SMILES: S(OC(CCC(=O)CCC1=CC=CC=C1)CC2=CC=CC=C2)(O)(=O)=O
Compound: N6-Methylagmatine
SMILES: N(CCCCN)\C(\N)=N\C
Compound: [6-hydroxy-2-methoxy-3-(3-phenylprop-2-en-1-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC=1C(OC)=C(C/C=C/C2=CC=CC=C2)C=CC1O)(O)(=O)=O
Compound: [2-hydroxy-1-(1-oxo-1H-isochromen-3-yl)butoxy]sulfonic acid
SMILES: S(OC(C(O)CC)C=1OC(=O)C=2C(C1)=CC=CC2)(O)(=O)=O
Compound: 2-({[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid
SMILES: O(C1=CC(=CC(O)=C1O)C(=O)NCC(O)=O)C(=O)C2=CC(O)=C(O)C(O)=C2
Compound: [(4-{3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,6-dihydroxy-2-methoxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid
SMILES: S(OC\C(=C\CC1=C(OC)C(CC(=O)C2=C(O)C=C(O)C=C2)=C(O)C=C1O)\C)(O)(=O)=O
Compound: Dodecanoic acid, trimethylsilyl ester
SMILES: [Si](OC(=O)CCCCCCCCCCC)(C)(C)C
Compound: (Z)-Resveratrol 3-(2''-sulfoglucoside)
SMILES: S(OC1C(O)C(O)C(OC1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)CO)(O)(=O)=O
Compound: PE-NMe2(24:1(15Z)/24:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN(C)C)(O)=O
Compound: 3,4,5-trihydroxy-6-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC/C(=C/C2=CC=CC=C2)/C)C(O)C(O)C(O)C1C(O)=O
Compound: (methylthio)acetate
SMILES: CSCC([O-])=O
Compound: 8-Carboxymethyldihydrochelerythrine
SMILES: O(C=1C=2C(N(C3=C(C2C=CC1OC)C=CC=4C3=CC=5OCOC5C4)C)CC(O)=O)C
Compound: N-desethylamiodarone
SMILES: IC1=CC(C(=O)C2=C(OC=3C2=CC=CC3)CCCC)=CC(I)=C1OCCNCC
Compound: TG(14:0/14:1(9Z)/14:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: Cassiastearoptene
SMILES: O(C=1C(=CC=CC1)/C=C/C=O)C
Compound: Lamivudine-triphosphate
SMILES: S1C(OC(N2C=CC(=NC2=O)N)C1)COP(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: TG(14:0/16:0/14:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: [3-(4-methoxyphenyl)propoxy]sulfonic acid
SMILES: S(OCCCC1=CC=C(OC)C=C1)(O)(=O)=O
Compound: {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
SMILES: S(OC1C(O)C(O)C(OC1CO)C2=C(O)C(C3OC(C(O)C(O)C3O)CO)=C4OC(=CC(=O)C4=C2O)C5=CC(O)=C(O)C=C5)(O)(=O)=O
Compound: TG(14:0/14:0/14:1(9Z))
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)C(=O)CCCCCCCCCCCCC
Compound: 2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)(C)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Compound: 5-hydroxyisouric acid
SMILES: OC12NC(=O)NC1=NC(=O)NC2=O
Compound: Viniferifuran
SMILES: O1C(=C(C=2C1=CC(O)=CC2/C=C\C3=CC=C(O)C=C3)C4=CC(O)=CC(O)=C4)C5=CC=C(O)C=C5
Compound: TG(16:1(9Z)/14:0/18:1(11Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
SMILES: S(\C=C(\CC1(O)CCCC=C1)/C)C
Compound: 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(CCC2=CC=3OCOC3C=C2)CC(OC)=C(O)C1=O
Compound: DG(8:0/16:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC)CO
Compound: (4-ethyl-2-methoxyphenyl)oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(CC)C=C1)(O)(=O)=O
Compound: DG(8:0/18:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC)CO
Compound: Bicornin
SMILES: O1[C@]2([C@@](OC(=O)C=3C=4C=5C(C(OC4C(O)=C(O)C3)=O)=CC(O)=C(OC=6C(C(OC2)=O)=CC(O)=C(O)C6O)C5O)([C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H]1OC(=O)C9=CC(O)=C(O)C(O)=C9)[H])[H]
Compound: 8-Propanoylneosolaniol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](OC(=O)CC)C4)C)[H])COC(=O)C)C)C1
Compound: Peonidin 3-rhamnoside 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=CC(OC4OC(C(O)C(O)C4O)C)=C([O+]=C3C=C(O)C2)C5=CC(OC)=C(O)C=C5)CO
Compound: xanthoaphin
SMILES: [H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81
Compound: 4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid
SMILES: O(C1=C(O)C(O)=C(C=2C(=CC(O)=C(O)C2O)C(O)=O)C(=C1)C(O)=O)C=3C(=CC(O)=C(O)C3O)C(O)=O
Compound: 2-amino-4-({2-[(1-carboxy-1-hydroxy-2-methylpropan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C(O)=O)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: DG(18:1n9/0:0/18:4n3)
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)CC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Palmitelaidoyl-CoA
SMILES: S(C(=O)CCCCCCC/C=C/CCCCCC)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
Compound: Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)/C(/C)=C/C=C/C(=O)C)COC2OC(C(O)C(O)C2O)CO
Compound: Goyaglycoside c
SMILES: O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(OC)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1OC)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]
Compound: Hovenidulcioside B2
SMILES: O1C[C@@]2([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)(CC[C@@]2([C@H]([C@@H](OC(=O)C)C[C@H]6OC(=O)[C@@H](C6)C)C)[H])[H])C)CC1=O
Compound: PGP(18:1(11Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: Cyanidin 3-O-(6''-acetyl-arabinoside)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C
Compound: (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
SMILES: O1C(CCC2=C1C=CC(O)=C2)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
Compound: PS(18:4(6Z,9Z,12Z,15Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)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: Malvidin 3-galactoside
SMILES: [Cl-].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(OC)=C(O)C(OC)=C4)CO
Compound: Lansiumamide A
SMILES: O=C(N/C=C\C1=CC=CC=C1)\C=C\C2=CC=CC=C2
Compound: PC(15:0/P-16:0)
SMILES: P(OCC[N+](C)(C)C)(OCC(O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: Schleicherastatin 2
SMILES: O([C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@H](O)C[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[H])C
Compound: {2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C(=O)CCC2=C(OC)C3=C(OC(C=C3)(C)C)C=C2)C=CC1O)(O)(=O)=O
Compound: 8-Epixanthatin
SMILES: O1C2C(CC=C(C(C2)C)C=CC(=O)C)C(C1=O)=C
Compound: Nb-Palmitoyltryptamine
SMILES: O=C(NCCC=1C=2C(NC1)=CC=CC2)CCCCCCCCCCCCCCC
Compound: Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
SMILES: O1C(CC(CC1=O)C)CC(O)CCCCCCCCCCCCCC(CCC(CCCCCCC)C)C
Compound: 3-Hydroxyibuprofen
SMILES: OCC(CC1=CC=C(C(C)C(O)=O)C=C1)C
Compound: dTDP
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O
Compound: Hydroxyanigorufone
SMILES: OC=1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1
Compound: PA(18:1(11Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: Heptyl cyclohexane carboxylic acid
SMILES: O(C1CCCCC1)C(=O)CCCCCCC
Compound: 4,5-Dimethyl-2-octylthiazole
SMILES: S1C(=NC(=C1C)C)CCCCCCCC
Compound: Azorubine
SMILES: S(O)(=O)(=O)C=1C=2C(C(O)=C(/N=N/C=3C=4C(C(S(O)(=O)=O)=CC3)=CC=CC4)C1)=CC=CC2
Compound: Americanin B
SMILES: O1C(C(OC2=C1C=C(C3OC4=C(OC3CO)C=CC(=C4)/C=C/C=O)C=C2)C5=CC(O)=C(O)C=C5)CO
Compound: 3,4,5-trihydroxy-6-[(3-methoxy-3-oxopropanoyl)oxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC(OC)=O)C(O)=O
Compound: Tangeraxanthin
SMILES: OC1CC(/C(/C(=C1)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)C)/C)(C)C
Compound: Alliospiroside C
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C18OCC(C(O)C8)C)C
Compound: C.I. Direct Red 45
SMILES: S(O)(=O)(=O)C=1C=2SC(=NC2C=CC1C)C3=CC=C(\N=N\C4=C(O)C=5C(C(S(O)(=O)=O)=C4)=CC=CC5)C=C3.[Na+]
Compound: Physalin O
SMILES: O1C23C4C5(CC(OC(=O)C5C)C3(OC(=O)C2(O)CCC6C(C1(O)C4=O)C(O)C=C7C6(C)C(=O)C=CC7)C)C
Compound: 3,7,11,15,23-Pentaoxolanost-8-en-26-oic acid
SMILES: O=C1C2(C(C(C1)C(CC(=O)CC(C)C(O)=O)C)(CC(=O)C=3C4(C(C(C(=O)CC4)(C)C)CC(=O)C23)C)C)C
Compound: Amritoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(=O)C=4C=5C3C(=C2)C(OC5C(O)=C(O)C4)=O)COC6OC(C(O)C(O)C6O)CO
Compound: (6E,8E,10R,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid
SMILES: O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O
Compound: 7,9-Triacontanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCC
Compound: 6-(2-{5,7-dihydroxy-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-4,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C(O)=C(C3OC(C(O)C(O)C3O)CO)C(O)=C4C2OC(=CC4=O)C=5C(OC6OC(C(O)C(O)C6O)C(O)=O)=CC(O)=C(O)C5
Compound: Physagulin E
SMILES: O[C@]12[C@]3([C@@]([C@@]4([C@@](O)([C@H](O)C3)CC=CC4=O)C)(CC[C@@]1(C(=C[C@@H]2OC(=O)C)[C@@H]([C@@]5(OC(=O)C(=C(C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)[H])C)C)[H])[H]
Compound: Physalin C
SMILES: O1C23C4C5(CC(OC(=O)C5=C)C3(OC(=O)C2(O)CCC6C(C1(O)C4=O)CC=C7C6(C)C(=O)C=CC7)C)C
Compound: 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphate
SMILES: P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: 6-{[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C3OC(C4=CC=5CC(O)C(OC5C=C4)(C)C)=C(O)C(=O)C3=C(O)C2)C(O)C(O)C(O)C1C(O)=O
Compound: dTTP
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
Compound: PE(DiMe(13,5)/DiMe(13,5))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCCN)(O)=O
Compound: Armillaricin
SMILES: ClC=1C(=C(C(OC2C=3C(C4C(CC(C4)(C)C)CC3C=O)(C2)C)=O)C(O)=CC1OC)C
Compound: 6-[1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC(CC(=O)C2=C(OC)C3=C(OC=C3)C=C2)C4=CC=5OCOC5C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: 2-Feruloyl-1,2'-disinapoylgentiobiose
SMILES: O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO
Compound: (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
SMILES: O([C@@H](C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C(=O)C(O)(C)C)C4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O
Compound: Dioxinoacrimarine A
SMILES: O1C(COC=2C=3N(C4=C(C(=O)C3C=CC12)C(O)=CC(OC)=C4)C)(C)/C=C/C=5C=6OC(=O)C=CC6C=CC5O
Compound: PC(20:0/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: (x)-2-Heptanol glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC(CCCCC)C)CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC(O)=C(OC)C=C1)C2=CC(O)=CC(O)=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 6-beta-hydroxydexamethasone
SMILES: F[C@@]12C(C3[C@@]([C@](O)([C@@H](C3)C)C(=O)CO)(C[C@@H]1O)C)C[C@@H](O)C=4[C@]2(C)C=CC(=O)C4
Compound: 2-dehydro-3-deoxy-L-rhamnonic acid
SMILES: C[C@H](O)[C@H](O)CC(=O)C(O)=O
Compound: Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside)
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)/C=C\C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)COC(=O)C
Compound: Pelargonidin 3-(2glu glucosylrutinoside)
SMILES: O([C@@H]1[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[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Eucaglobulin
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2)COC(=O)C=3CCC(C(O)(C)C)CC3
Compound: Sucrose octaacetate
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1COC(=O)C)COC(=O)C
Compound: Uridine diphosphate acetylgalactosamine 4-sulfate
SMILES: S(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(OP(O)(O)=O)(O)=O)N2C(=O)NC(=O)C=C2)(O[C@H]([C@H](O)[C@@H](N)C(=O)C(=O)C)[C@H](O)CO)(=O)=O
Compound: Armillatin
SMILES: O(C12C(C3C(CC(C3)(C)C)C=C1)(CC2OC(=O)C=4C(=CC(O)=CC4O)C)C)C(=O)CCCCCCCCCCCCCCC
Compound: Isovitexin 2''-(6'''-feruloylglucoside) 4'-glucoside
SMILES: O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7
Compound: Mulberrofuran T
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4CC=C(C)C)C)C5=C(O)C=C(O)C=C5)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: D-Galactopyranosyl-(1->3)-D-galactopyranosyl-(1->3)-L-arabinose
SMILES: O(C1C(O)C(OC(C1O)CO)OC2C(O)C(OCC2O)O)C3OC(C(O)C(O)C3O)CO
Compound: TG(14:0/o-18:0/24:1(15Z))
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: 2-{[hydroxy(6-hydroxy-2H-1,3-benzodioxol-5-yl)methylidene]amino}acetic acid
SMILES: O1C2=C(OC1)C=C(O)C(=C2)C(=O)NCC(O)=O
Compound: TG(8:0/8:0/10:0)
SMILES: O([C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCC
Compound: TG(15:0/o-18:0/22:1(13Z))
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3,4-dihydroxy-3-methyl-1-({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)(CO)C)COC=1C2=C(OC=C2)C=C3OC(=O)C=CC13)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 10,12-Pentacosanedione
SMILES: O=C(CCCCCCCCCCCCC)CC(=O)CCCCCCCCC
Compound: PS(20:3(5Z,8Z,11Z)/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: {[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid
SMILES: S(OCC(C1=CC2=C(OC1=O)C(OC3=C4C(OC(C=C4)(C)C)=C(C(C)(C)C=C)C=5OC(=O)C(C(C)(C)C=C)=CC53)=C6OC(C=CC6=C2OC(C)(C)C=C)(C)C)(C)C=C)(O)(=O)=O
Compound: 10,12-Tritriacontanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCCCCCCC
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxy-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C=1C(OC)=C(OC)C=2OCOC2C1)C(O)C=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Demethyloleuropein
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C([C@H](\C2=C/C)CC(OCCC3=CC(O)=C(O)C=C3)=O)C(O)=O)CO
Compound: (4-chlorophenoxy)acetic acid
SMILES: OC(=O)COc1ccc(Cl)cc1
Compound: 5-oxo-2,5-dihydro-2-furylacetic acid
SMILES: OC(=O)CC1OC(=O)C=C1
Compound: 6-({8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C=2C(C3C(O)C(OC4=C3C=CC(O)=C4)C5=CC(O)=CC=C5)=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C(O)C2CC(O)C1C7=CC(O)=C(O)C=C7
Compound: (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol
SMILES: OC\C=C(\CC\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)/C
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[5,10-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C1C(OC=2C(C1O)=C3OC(=O)C=C(C3=C(O)C2C(=O)C(C)C)C4=CC=CC=C4)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Cyanidin 3-O-dimalonyl-laminaribioside
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@@H]1O)COC(=O)CC(O)=O)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)COC(=O)CC(O)=O
Compound: DG(14:1(9Z)/15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO
Compound: {2-hydroxy-5-[2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(CC(O)CC2=C(O)C=C(O)C=C2O)C=CC1O)(O)(=O)=O
Compound: Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OC[C@@](O)([C@H]6O)CO
Compound: DG(15:0/18:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)CO
Compound: Cardanolmonoene
SMILES: OC=1C=C(CCCCCCC/C=C/CCCCCC)C=CC1
Compound: 28-Homobrassinolide
SMILES: O1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H]([C@@H](O)[C@H](O)[C@H](C(C)C)CC)C)[H])(CC[C@@]2([C@@]4([C@](C[C@H](O)[C@H](O)C4)(C1=O)[H])C)[H])C)[H])[H]
Compound: 3-hexaprenyl-4,5-dihydroxybenzoic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O
Compound: Capsoside A
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](OC(=O)C/C=C\CC)COC(=O)CCCCCCCCCCC)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: FAHFA(16:0/13-O-16:0)
SMILES: O(C(CCCCCCCCCCCC(O)=O)CCC)C(=O)CCCCCCCCCCCCCCC
Compound: Acutoside B
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OCC(O)C(O)C6OC7OC(C(OC8OCC(O)C(O)C8O)C(O)C7O)C)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C9OC(C(O)C(O)C9OC%10OC(C(O)C(O)C%10O)CO)CO
Compound: MG(0:0/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C(CO)CO)C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: 10Z-heptadecenoyl-CoA
SMILES: S(C(=O)CCCCCCCC/C=C\CCCCCC)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
Compound: DG(12:0/10:0/0:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCC)CO)C(=O)CCCCCCCCC
Compound: PE(18:3(6Z,9Z,12Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: N-[(4E,8E)-1,3-dihydroxyoctadec4,8-dien-2-yl]hexadecanamide
SMILES: O=C(NC(C(O)/C=C/CC\C=C\CCCCCCCCC)CO)CCCCCCCCCCCCCCC
Compound: 6,7-Didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
SMILES: OC1C(C2(C(C3C(C(=O)C2)(C=4C(C=C3)=C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)=C(O)C4)C)C)(C1)C)C)C(O)(C(O)/C=C/C(O)(C)C)C
Compound: 2-(3-Phenylpropyl)pyridine
SMILES: N=1C(CCCC2=CC=CC=C2)=CC=CC1
Compound: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
SMILES: Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: DG(22:0/24:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO
Compound: DG(12:0/i-15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC)CO
Compound: N-(4-hydroxyphenyl)ethoxycarbothioamide
SMILES: S=C(OCC)NC1=CC=C(O)C=C1
Compound: YGM 4B
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)COC(=O)/C=C/C8=CC(O)=C(O)C=C8
Compound: DG(10:0/0:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@H](O)COC(=O)CCCCCCCCC
Compound: Pavetannin C1
SMILES: O1C2(OC3=C(C(C2O)C=4C=5OC(C(O)C(C5C(O)=CC14)C=6C=7OC(C(O)CC7C(O)=CC6O)C8=CC(O)=C(O)C=C8)C9=CC(O)=C(O)C=C9)C(O)=C(C%10C(O)C(OC=%11C%10=C(O)C=C(O)C%11)C%12=CC(O)=C(O)C=C%12)C(O)=C3)C%13=CC(O)=C(O)C=C%13
Compound: TG(8:0/8:0/17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
Compound: 3,4,5-trihydroxy-6-{1-methoxy-1,3-dioxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propan-2-yl}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1C(O)=O)C(C(OCC2OC(OC=3C=C4OC=C(C(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)C(O)C(O)C2O)=O)C(OC)=O
Compound: Isorhamnetin 3-rutinoside 4'-rhamnoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4)COC6OC(C(O)C(O)C6O)C
Compound: MG(i-17:0/0:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC(C)C)C[C@H](O)CO
Compound: 1-methyladenine
SMILES: Cn1cnc2ncnc2c1N
Compound: Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C([C@@H]1OC=2C3=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(OC)=C(O)C=C6)C)CO
Compound: trans-4,5-epoxy-2(E)-decenal
SMILES: O1C(C1C=CC=O)CCCCC
Compound: ferulsinaic acid
SMILES: C[C@H]1C[C@@H](C=C(C)C)[C@@](C)(CCC(O)=O)[C@@H]1COC1=CC2=C(C=CC(=O)O2)C=C1
Compound: CL(16:0/18:1(11Z)/18:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: 7-Acetoxy-6-hydroxylimonin
SMILES: O1C23C4(C(C56C(C(O)C4OC(=O)C)C(OC5CC(OC6)=O)(C)C)CCC2(C(OC(=O)C13)C=7C=COC7)C)C
Compound: PIP(16:1(9Z)/18:0)
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O
Compound: 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
SMILES: O1C(C1CC/C(/C)=C/CC/C(/C)=C/C=C\C(=C/C=C/C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)\C)(C)C
Compound: Germacrone-13-al
SMILES: O=C\1CC(=CCCC(=CC/C1=C(/C)\C=O)C)C
Compound: Goshonoside F6
SMILES: OC1C(C2C(C(C(CC2)=C)CC/C(/C)=C/COC3OC(C(O)C(O)C3O)COC4OC(C(O)C4O)CO)(CC1)C)(CO)C
Compound: 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
SMILES: O1C(C=CC2=C1C=CC(=C2)C(O)C)(C)C
Compound: testololactone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]
Compound: 15d PGD2
SMILES: O[C@H]1[C@H](\C(\C(=O)C1)=C/C=C\CCCCC)C/C=C\CCCC(O)=O
Compound: LysoPE(0:0/18:4(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)(OCCN)(O)=O
Compound: Jasmolone
SMILES: OC1C(=C(C(=O)C1)C/C=C/CC)C
Compound: Ethyl (4Z)-4,7-octadienoate
SMILES: O(C(=O)CC/C=C/CC=C)CC
Compound: Trihexosylceramide (d18:1/9Z-18:1)
SMILES: O1C(OC2C(O)C(O)C(OC2CO)OCC(NC(=O)CCCCCCC/C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C(O)C(O)C(OC3OC(C(O)C(O)C3O)CO)C1CO
Compound: Dimethylbenzyl carbinyl crotonate
SMILES: O(C(CC1=CC=CC=C1)(C)C)C(=O)/C=C/C
Compound: PGP(18:1(11Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: (S)-nomifensine
SMILES: CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1
Compound: TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O([C@H](COC(=O)CCC/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\C/C=C\CC)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 1H-Indole, 3-methyl-1- (trimethylsilyl)-
SMILES: [Si](N1C=2C(C(=C1)C)=CC=CC2)(C)(C)C
Compound: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut1,3-dien-1-yl]benzene-1,3-diol
SMILES: OC1=C(C(O)=CC(=C1)/C=C/C2=CC=C(O)C=C2)/C=C/C(C)=C
Compound: PC(MonoMe(13,5)/DiMe(13,5))
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)(O)=O
Compound: DG(11D3/13D5/0:0)
SMILES: O1C(CCCCCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCC)CO)=O)=C(C(=C1CCCCC)C)C
Compound: PE-NMe2(22:4(7Z,10Z,13Z,16Z)/24:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: 4,7-Didehydroneophysalin B
SMILES: O1C23C4C5(CC6OC(=O)C5COC4(C7C(CCC2(O)C(OC36C)=O)C8(C(C=C7)=CC=CC8=O)C)C1=O)C
Compound: PS(18:4(6Z,9Z,12Z,15Z)/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)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: Hovenoside G
SMILES: O1C23OC(CC(O)(C3C4C(C5(C(C6(C(CC5)C(C(OC7OCC(O)C(OC8OC(C(O)C(O)C8OC9OCC(O)C(O)C9O)CO)C7OC%10OCC(O)C(O)C%10O)CC6)(C)C)C)CC4)C)(C2)C1)C)C=C(C)C
Compound: ({6-[5,7-dihydroxy-4-oxo-8-(3,4,5-trihydroxyoxan-2-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid
SMILES: S(OCC1OC(C(O)C(O)C1O)C2=C(O)C(C3OCC(O)C(O)C3O)=C4OC(=CC(=O)C4=C2O)C=5C(O)=CC(O)=C(O)C5)(O)(=O)=O
Compound: TG(16:0/20:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 6-{4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)C4OCC(O)(C4O)COC(=O)/C=C/C5=CC=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5
Compound: indol-3-ylacetaldehyde
SMILES: O=CCc1c[nH]c2ccccc12
Compound: DG(8:0/13:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC)CO
Compound: PA(24:0/22:5(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)CCCCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 6-[5-(2-carboxy-2-oxoethyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2O)CC(=O)C(O)=O)C(O)=O
Compound: Ganglioside GM3 (d18:1/20:0)
SMILES: O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)C(O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(C[C@H](O)[C@@H](NC(=O)C)C1[C@H](O)[C@H](O)CO)C(O)=O
Compound: PC(18:3(6Z,9Z,12Z)/15:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: O(C(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PE(20:3(5Z,8Z,11Z)/P-18:0)
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: TG(15:0/20:0/14:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: PE(18:0/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: PE(20:2(11Z,14Z)/P-16:0)
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: CDP-DG(18:2(9Z,11Z)/i-12:0)
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(C)C)COC(=O)CCCCCCC/C=C\C=C/CCCCCC)(O)=O)(O)=O
Compound: PE(P-16:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: DG(9D3/9D3/0:0)
SMILES: O1C(CCCCCCCCC(O[C@H](COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCC)CO)=O)=C(C(=C1CCC)C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/22:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]
SMILES: O1C(C(O)C(O)C(OC2OCC(O)C(O)C2O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7
Compound: Norfluoxetine
SMILES: FC(F)(F)C1=CC=C(OC(CCN)C2=CC=CC=C2)C=C1
Compound: PS(15:0/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Pyridine N-oxide glucuronide
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1O[N+]2=CC=CC=C2)C(O)=O
Compound: PGP(18:3(6Z,9Z,12Z)/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)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: formononetin
SMILES: COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Compound: C.I. Acid Red 13
SMILES: S([O-])(=O)(=O)C=1C=2C(C(/N=N/C=3C4=C(C=C(S([O-])(=O)=O)C=C4)C=CC3O)=CC1)=CC=CC2.[Na+].[Na+]
Compound: TG(14:0/o-18:0/22:1(13Z))
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: Temelastine
SMILES: BrC=1C=C(C(=NC1)CCCCNC=2NC(=O)C(CC=3C=CC(=NC3)C)=CN2)C
Compound: PGP(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: Aspergillomarasmine A
SMILES: OC(=O)C(NCC(N)C(O)=O)CNC(CC(O)=O)C(O)=O
Compound: Agavasaponin C
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](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H](C19OCC(CC9)C)C)[H])[H]
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(2-hydroxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C=1C(O)=CC=CC1)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Hoduloside X
SMILES: O(CC12C3(C(C4(C(CC3)C(C(OC5OCC(O)C(O)C5OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C)CC4)(C)C)C)CCC1C(C(=O)C2)C(O)(C/C=C/C(O)(C)C)C)C)C8OC(C(O)C(O)C8O)CO
Compound: 3-{3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-4,5-dihydroxybenzoyloxy}-4,5-dihydroxybenzoic acid
SMILES: S(OC=1C(O)=CC(=CC1O)C(OC2=CC(=CC(O)=C2O)C(OC=3C(O)=C(O)C=C(C3)C(O)=O)=O)=O)(O)(=O)=O
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-benzoylglycine
SMILES: OC(=O)CNC(=O)c1ccccc1
Compound: Tragopogonsaponin B
SMILES: O([C@@H]1C(C2[C@@](C3[C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)/C=C/C7=CC=C(O)C=C7)=O)[H])=CC3)C)(CC2)C)(CC1)C)(C)C)[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O
Compound: PGP(18:0/20:3(5Z,8Z,11Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: PE-NMe2(24:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN(C)C)(O)=O
Compound: Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside
SMILES: O(C1C(O)C(O)C(OC1C)OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)=CC3O)C7OC(C(O)C(O)C7O)CO
Compound: (2S,6R,10R)-Trimethyl-hendecanoyl-CoA
SMILES: S(C(=O)C(CCCC(CCCC(C)C)C)C)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
Compound: TG(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: PC(DiMe(11,5)/DiMe(13,5))
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(O)=O
Compound: CDP-DG(18:2(9Z,11Z)/i-16:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC/C=C\C=C/CCCCCC)(O)=O)(O)=O
Compound: kynuramine(1+)
SMILES: NC1=CC=CC=C1C(=O)CC[NH3+]
Compound: 3-(2-aminophenyl)-3-oxopropanal
SMILES: C(CC=O)(=O)C1=CC=CC=C1N
Compound: 3-aminopropanal
SMILES: [H]C(=O)CCN
Compound: midafotel
SMILES: OC(=O)[C@H]1CN(C\C=C\P(O)(O)=O)CCN1
Compound: Ro 25-6981 maleate
SMILES: OC(=O)\C=C/C(O)=O.C[C@@H](CN1CCC(CC2=CC=CC=C2)CC1)[C@@H](O)C1=CC=C(O)C=C1
Compound: spermine dialdehyde(2+)
SMILES: O=CCC[NH2+]CCCC[NH2+]CCC=O
Compound: spermine monoaldehyde(+3)
SMILES: [NH3+]CCC[NH2+]CCCC[NH2+]CCC=O
Compound: (R)-nicardipine
SMILES: [H][C@@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1
Compound: 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES: COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
Compound: 2-hydroxyputrescine
SMILES: NCCC(O)CN
Compound: 2-hydroxyputrescine(2+)
SMILES: [NH3+]CCC(O)C[NH3+]
Compound: N-hydroxyputrescine(1+)
SMILES: [NH3+]CCCCNO
Compound: asparagusic acid
SMILES: OC(=O)C1CSSC1
Compound: (2R)-2-hydroxypyrrolidine-1-carboximidamide(1+)
SMILES: C1C[C@H](N(C1)C(=[NH2+])N)O
Compound: suramin(6-)
SMILES: CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Compound: putreanine(1+)
SMILES: C(C[NH3+])CC[NH2+]CCC([O-])=O
Compound: N-(2-carboxyethyl)spermidine(2+)
SMILES: [NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]
Compound: .beta.-Homoproline
SMILES: OC(=O)C[C@@H]1NCCC1
Compound: Jasmine lactone
SMILES: O1C(CCCC1=O)C/C=C\CC
Compound: D-Fructose 1
SMILES: P(OCC(O)C(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O
Compound: alpha-Guanidinoglutaric Acid
SMILES: OC(=O)C(N=C(N)N)CCC(O)=O
Compound: Acetyl coenzyme A (Acetyl-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)C.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)C
Compound: 5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-1-ethylpyrrolidin-2-one
SMILES: O=C1N(CC)C(C=2C(O)=CC(O)=C3C2OC(C=4C=CC(O)=C(O)C4)C(O)C3)CC1
Compound: 8'-apo-beta-carotenol
SMILES: C\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: Delta(6)-prednisolone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C
Compound: 6alpha-hydroxyprednisolone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C
Compound: 6alpha-hydroxy-20beta-dihydro-prednisolone
SMILES: [H][C@@]12C[C@@H](C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@H](O)CO)O
Compound: 6beta-hydroxy-20beta-dihydro-prednisolone
SMILES: [H][C@@]12C[C@H](C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@H](O)CO)O
Compound: 6beta-hydroxy-20alpha-dihydro-prednisolone
SMILES: [H][C@@]12C[C@H](C3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)[C@@H](O)CO)O
Compound: 4,5-dihydro-6beta-hydroxyprednisolone
SMILES: C[C@@]12C=CC(CC2[C@](C[C@@]3([H])[C@@]4(CC[C@](C(CO)=O)([C@@]4(C)C[C@@]([H])([C@@]31[H])O)O)[H])([H])O)=O
Compound: 4,5-dihydro-6beta-hydroxy-20alpha-dihydro-prednisolone
SMILES: C[C@]12C=CC(CC1[C@](C[C@@]3([H])[C@@]4(CC[C@]([C@H](CO)O)([C@@]4(C)C[C@@]([H])([C@@]32[H])O)O)[H])([H])O)=O
Compound: 4,5-dihydro-6beta-hydroxy-20beta-dihydro-prednisolone
SMILES: C[C@]12C=CC(CC1[C@](C[C@@]3([H])[C@@]4(CC[C@]([C@@H](CO)O)([C@@]4(C)C[C@@]([H])([C@@]32[H])O)O)[H])([H])O)=O
Compound: Delta(6)-prednisone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C
Compound: 6alpha-hydroxyprednisone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C
Compound: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: 6beta-hydroxyprednisone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C
Compound: 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-Buten-2-one
SMILES: CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O
Compound: (1R,15R,17S)-17-Ethyl-6-[(1R,14R,15E)-15-ethylidene-17,18-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILES: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CCN(C2)C13)C5=C(C=C(C=C5)C6C[C@@H]\7C(C)[C@@H](CC8=C6NC9=C8C=CC=C9)N(C)C/C7=C/C)N4
Compound: solanid-5-en-3-ol
SMILES: [H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5CC(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
Compound: (E)-jasmolactone
SMILES: C\C=C\CCC1CCCC(=O)O1
Compound: (Z)-jasmolactone
SMILES: C\C=C/CCC1CCCC(=O)O1
Compound: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic 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](O)CC4)[H])C)[H])C)[H])[H]
Compound: 1,4-dihydroxy-2-naphthoic acid
SMILES: OC(=O)c1cc(O)c2ccccc2c1O
Compound: 12,13S-EOT
SMILES: O/1[C@H](\C1=C/C=C\CCCCCCCC(O)=O)C/C=C\CC
Compound: 20-HETE-d6
SMILES: OCCC(C(C(/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]
Compound: PGE2-d4
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\C(C(CC(O)=O)([2H])[2H])([2H])[2H])/C=C/[C@@H](O)CCCCC
Compound: (R)-3,4-dihydroxymandelaldehyde
SMILES: [H]C(=O)[C@H](O)C1=CC(O)=C(O)C=C1
Compound: (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILES: C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-]
Compound: Zilpaterol
SMILES: O[C@H]1[C@H](NC(C)C)CCN2C3=C1C=CC=C3NC2=O
Compound: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate
SMILES: O1[C@]2([C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H].O
Compound: DL-Canavanine
SMILES: O(N=C(N)N)CCC(N)C(O)=O
Compound: 2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILES: O[C@@H]1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C
Compound: 9-Octadecenoic acid, ethyl ester
SMILES: O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC
Compound: trans-4-hydroxy-L-proline
SMILES: [C@H]1(C[C@@H](O)CN1)C(O)=O
Compound: Calcium DL-pantothenate
SMILES: [Ca+2].OC(C(CO)(C)C)C(=O)NCCC([O-])=O.OC(C(CO)(C)C)C(=O)NCCC([O-])=O
Compound: (2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
SMILES: O[C@@H](C1=CC(O)=C(O)C=C1)C(O)=O
Compound: Coumalic acid
SMILES: O1C=C(C=CC1=O)C(O)=O
Compound: 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1CCC2(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CCC2=C1)C
Compound: 2,6-Ditert-butyl-4-(4-methoxyphenyl)pyrylium;tetrafluoroborate
SMILES: F[B-](F)(F)F.[O+]1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)C2=CC=C(OC)C=C2
Compound: (8S,9S,10R,11S,13S,14S,17S)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)([C@@H](O)C2)[H])[H])(CC1)[H])C)C(=O)CO
Compound: Chenodeoxycholylglycine
SMILES: OC1C2C3C(C(CC3)C(CCC(=O)NCC(O)=O)C)(CCC2C4(C(C1)CC(O)CC4)C)C
Compound: 3a-Hydroxycholanoic acid
SMILES: O[C@H]1CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 2,3-Dihydroxypropyl octadec-9-enoate
SMILES: O(C(=O)CCCCCCCC=CCCCCCCCC)CC(O)CO
Compound: Pyrrolidine, hydrochloride
SMILES: Cl.N1CCCC1
Compound: (8S,9S,10R,13S,14S,17R)-17-Acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C(O)C2)[H])[H])(CC1)[H])C)C(=O)C
Compound: E-Guggulsterone
SMILES: O=C\1C[C@]2([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC[C@@]2(/C1=C\C)C)[H])[H])[H]
Compound: 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
SMILES: O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=CC(O)=C2C)C)C
Compound: beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-
SMILES: S(CC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)C
Compound: Guanylurea
SMILES: O=C(N=C(N)N)N
Compound: N,N-Diethylbenzamide
SMILES: O=C(N(CC)CC)C1=CC=CC=C1
Compound: (+)-Penbutolol
SMILES: O(C=1C(C2CCCC2)=CC=CC1)C[C@H](O)CNC(C)(C)C
Compound: Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
SMILES: O(CC[N+](C)(C)C)C(=O)C=1C=CC=NC1
Compound: 2-[4-[(3R,7R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CCC(C1C2(C(C3C(C4(C(CC3O)C[C@H](O)CC4)C)C[C@@H]2O)CC1)C)C
Compound: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone
SMILES: O(C1=C(C(OC)=CC(OC)=C1)C(=O)/C=C/C2=CC(OC)=C(O)C=C2)C
Compound: 3-Methoxy-1,2-propanediol
SMILES: O(CC(O)CO)C
Compound: [(8S,11R,13S,14S,17S)-17-Acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: O([C@@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)C(=O)C)C(=O)C
Compound: 1-Methylfluorene
SMILES: C1=2CC=3C(C1=CC=CC2C)=CC=CC3
Compound: Citalopram Oxalate
SMILES: FC1=CC=C(C2(OCC3=C2C=CC(=C3)C#N)CCCN(C)C)C=C1.OC(=O)C(O)=O
Compound: N-Methyl-DL-glutamic acid
SMILES: OC(=O)C(NC)CCC(O)=O
Compound: Bridgesigenin A
SMILES: O1[C@]2([C@]3([C@]4(C([C@@]5(C(CC4)C([C@@H](O)CC5)(C)C)C)CC=C3[C@]6([C@@](C2)(C[C@H](O)[C@@](C6)(CO)C)C1=O)[H])C)C)[H]
Compound: 18-Deoxy-portulide
SMILES: O1C[C@]23[C@@]([C@]([C@@H](CC2)C)(CC/C(/CO)=C/CO)C)(CCC=C3C1=O)[H]
Compound: 5-(Hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES: O1C2(OCC1C(O)C(O)C2O)CO
Compound: (1S,4S,9S,10R,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILES: OC(=O)C1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)[H])CC2)[H])(CCC1)C)[H])C
Compound: Acetamide, N-(4-((3-aminopropyl)amino)butyl)-, dihydrochloride
SMILES: Cl.Cl.O=C(NCCCCNCCCN)C
Compound: CMP-N-glycoloyl-beta-neuraminic acid
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Tjipanazole A1
SMILES: ClC1=CC2=C(N([C@@H]3O[C@@H]([C@H](O)[C@@H](O)[C@H]3O)C)C4=C2C=CC5=C4NC6=C5C=C(Cl)C=C6)C=C1
Compound: 6-{7-[(3R,5R)-5-((6S,5R)-5-Ethyl-5-hydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl))-5-ethyl-3-methyloxolan-2-yl](3S,7S,4R,5R)-4-hydroxy-3,5-dimethyl-6-oxo nonyl}-2-hydroxy-3-methylbenzoic acid, sodium salt
SMILES: [Na+].O1C(CC(C1C(CC)C(=O)C(C(O)C(CCC2=C(C(O)=C(C=C2)C)C([O-])=O)C)C)C)(C3OC(C(O)(CC3)CC)C)CC