MonarchInit/C3PO huggingface dataset:
Compound: (9R,13R,16R)-d10-12-PhytoF[12S,15R]
SMILES: O1[C@](C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCCCCC(O)=O)([C@H](O)CC)[H]
Compound: OKHdiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
SMILES: O(C(C(OC(=O)CC(CC(O)=O)C(O)=O)C(CCCC)C)CC(CCCCCCCCC(O)C(N)C)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: (23S)-3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](C[C@H](O)C(O)=O)C)[H])[H])C
Compound: TG(18:0/20:2(11Z,14Z)/22:2(13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 8-dimethylarsinoyl-octanoic acid
SMILES: [As](=O)(CCCCCCCC(O)=O)(C)C
Compound: (2-aminoethoxy)[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCCN)(O)=O
Compound: (-)-cis-sabinol
SMILES: [H][C@@]12C[C@@]1(C[C@@H](O)C2=C)C(C)C
Compound: Retusin 8-O-arabinoside
SMILES: O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1
Compound: (2R)-2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (13Z)-docos-13-enoate
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
Compound: [2-(methylamino)ethoxy]({3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy})phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCNC)(O)=O
Compound: Lonchocarpol E
SMILES: O1C(CC=2C1=C3CC(OC3=C4C2OC(CC4=O)C5=CC=C(O)C=C5)C(O)(C)C)C(O)(C)C
Compound: (2R)-1-(Octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl docosanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: Diospolysaponin A
SMILES: O[C@]12[C@@](C(O)([C@@H](O[C@@]3(OC[C@@H](CC3O)C)C)C1)CC)([C@@H](O)C[C@]4([C@]2(CC=C5[C@@]4(CC[C@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO)C5)C)[H])[H])C
Compound: 15-Nonacosanol
SMILES: OC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Compound: Guibourtinidol
SMILES: O1C(C(O)CC2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Goyaglycoside g
SMILES: O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C
Compound: TG(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 6,3',4'-Trimethoxyflavanone
SMILES: O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3
Compound: 10-(Benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C(O)=O)=CC3=O)C)(CC2)C)(CC1)C)(C)C)C(=O)C6=CC=CC=C6
Compound: TG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O([C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 14-epi-14-A4-NeuroP
SMILES: O=C1[C@@H]([C@@H](C=C1)/C=C/[C@H](O)C/C=C\C/C=C\CC)C/C=C\CCC(O)=O
Compound: (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol
SMILES: O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)[C@@H]2O)(C[C@@H](O)CC4)[H])C)[H])C)[H]
Compound: TG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 3,4,5-trihydroxy-6-{[3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCC=2C(O)=C(OC)C=3OCOC3C2)C(O)=O
Compound: TG(18:1(11Z)/20:3(5Z,8Z,11Z)/18:1(9Z))
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: Eriotriochin
SMILES: O1C(C(OCCO)(C)C)CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)CC=C(C)C
Compound: 6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC2=C3C(OC(CC3=O)C4=CC(O)=CC=C4)=C(C5C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC=CC=C7)C(O)=C2)C(O)C(O)C(O)C1C(O)=O
Compound: (23R)-3alpha,7alpha,17alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[C@@H](C[C@@H](O)C(O)=O)C
Compound: 3,4,5-trihydroxy-6-{2-[(3-methylbut-2-enoyl)oxy]-2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propoxy}oxane-2-carboxylic acid
SMILES: O1C(C(OC(=O)C=C(C)C)(COC2OC(C(O)C(O)C2O)C(O)=O)C)C(OC(=O)C=C(C)C)C3=C1C=CC4=C3OC(=O)C=C4
Compound: Kanzonol B
SMILES: O1C(C=CC2=C1C=CC(=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)(C)C
Compound: (2S,3S,4S,5R)-6-(2-{[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin-2-ylidene]amino}propoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=C(N2C3=C/C(=N\C(COC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C)/C(NC5=CC=C(Cl)C=C5)=CC3=NC=6C2=CC=CC6)C=C1
Compound: 12Z-Octadecen-7,9-diynoic acid
SMILES: OC(=O)CCCCCC#CC#CC/C=C\CCCCC
Compound: 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
SMILES: O1C(C(C2=C(C3C(OC=4C3=C(C=C(O)C4)C=CC5=CC=C(O)C=C5)C6=CC=C(O)C=C6)C=C(O)C=C12)C7=CC(O)=CC(O)=C7)C8=CC=C(O)C=C8
Compound: TG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/18:1(9Z))
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: Ketotifen-N-glucuronide
SMILES: S1C2=C(\C(=C/3\CC[N+](C4OC(C(O)C(O)C4O)C([O-])=O)(CC3)C)\C=5C(CC2=O)=CC=CC5)C=C1
Compound: [2-(dimethylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy})phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN(C)C)(O)=O
Compound: Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: Pe-nme2(16:1(9Z)/24:1(15Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN(C)C)(O)=O
Compound: Exiguaflavanone M
SMILES: OC(C(CC1=C2OC(CC(=O)C2=C(O)C=C1O)C3=C(O)C=CC=C3O)CC=C(C)C)(C)C
Compound: (2R)-1-(Docosanoyloxy)-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: (2S)-5,6,7-Trihydroxyflavanone 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2O)C4=CC=CC=C4)CO
Compound: TG(24:0/15:0/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C\CCO
Compound: 8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC2=C1C(C(C(O)CC3=CC(O)=CC=C3)C4=C(O)C=C(O)C=C4)=C(O)C=C2O)C5=CC(O)=CC=C5
Compound: 2-(3,5-Dimethoxyphenyl)-3,4-dihydro-7-methoxy-2H-1-benzopyran-5-ol
SMILES: O1C(CCC=2C1=CC(OC)=CC2O)C3=CC(OC)=CC(OC)=C3
Compound: PS(DIME(13,5)/MONOME(13,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC=1OC(CCCCC)=CC1C)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: 2chi,3alpha,6alpha,7alpha-Tetrahydroxy-5beta-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@]([C@H]1O)(C[C@H](O)C(O)C4)[H])C)[H])C)[H])[H]
Compound: [4-(3-{3,5-dihydroxy-4-[(1E)-3-methylbut-1-en-1-yl]phenyl}oxiran-2-yl)phenyl]oxidanesulfonic acid
SMILES: S(OC1=CC=C(C2OC2C3=CC(O)=C(C(O)=C3)/C=C/C(C)C)C=C1)(O)(=O)=O
Compound: TG(24:0/18:0/14:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: C17 sphingosine-1-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](N)[C@H](O)\C=C\CCCCCCCCCCCC)([O-])=O
Compound: (6R,7R)-7-[(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene)amino]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: S1[C@]2(N(C(=O)[C@H]2NC(=O)C(NC(=O)N3CCN(C(=O)C3=O)CC)C4=CC=C(O)C=C4)C(=C(C1)CSC=5N(N=NN5)C)C(O)=O)[H]
Compound: Pinocembrin 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside
SMILES: O([C@@H]1OCC(O)([C@@H]1O)CO[C@@H]2OCC(O)([C@@H]2O)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC=4C=C5OC(CC(=O)C5=C(O)C4)C6=CC=CC=C6)CO
Compound: 6-[4-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(OC(C(=O)C1O)C)C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C=C2O)C6OC(C(O)C(O)C6O)C
Compound: PS(17:2(9Z,12Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6beta,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)C3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3-(3,4-dimethoxyphenyl)-N-[2-(1-hydroxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]propanimidic acid
SMILES: OC1(CCNC(=O)CCC2=CC(OC)=C(OC)C=C2)C=C(OC)C(=O)C=C1
Compound: Flemiwallichin B
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=C(O)C(=C2O)C(=O)/C=C/C3=C(O)C=CC(O)=C3)C
Compound: TG(18:1(11Z)/18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCC)C[C@H](OC(=O)CCCCCCC/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
Compound: OKOHA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 4-[(2-{[4-({8-[2-(acetyloxy)-1-hydroxypropan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxy)-3-methyl-4-oxobutan-2-yl]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]-2-aminobutanoic acid
SMILES: S(C(C(C(OC1C(OC2=C1C=3OC(=O)C=CC3C=C2)C(OC(=O)C)(CO)C)=O)C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid
SMILES: OC(CCCCC)C(O)\C=C\C(OO)CCCCCCCC(O)=O
Compound: 1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one
SMILES: O(C1C(O)C(OC(OCC2OC(OC3=C4C(=CC(OC)=C3)C=C(C(=C4O)C(=O)C)C)C(O)C(O)C2O)C1O)CO)C5OC(C(O)C(O)C5O)CO
Compound: 1,2-(8R,9R-epoxy-octadec-13Z,15Z-dien-4,6-diynoyl)-sn-glycerol
SMILES: O1[C@@H]([C@H]1C#CC#CCCC(OC(OC(=O)CCC#CC#C[C@H]2O[C@@H]2CCC\C=C/C=C\CC)CO)=O)CCC\C=C/C=C\CC
Compound: Heptafluorobutyric acid, N-tetradecyl ester
SMILES: FC(F)(C(OCCCCCCCCCCCCCC)=O)C(F)(F)C(F)(F)F
Compound: PA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PC(20:2(11Z,14Z)/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: OHHdiA-PA
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
SMILES: O(C1C(O)C(OC(OCC2OC(OC3=C4C(=CC(OC)=C3)C=C5OC(=CC(=O)C5=C4O)C)C(O)C(O)C2O)C1O)CO)C6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: 16:3-Glc-Campesterol
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
Compound: 6-[5-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2O)CC(O)=O)C(O)=O
Compound: 2-Methyltetracosane
SMILES: C(CCCCCCCCCCCCC)CCCCCCCCC(C)C
Compound: 5,8,11,14-Octadecatetraynoic acid
SMILES: OC(=O)CCCC#CCC#CCC#CCC#CCCC
Compound: (2S)-2-amino-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetracosanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Pa(15:0/22:4(7z,10z,13z,16z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: LPIM1(18:1(9Z)/0:0)
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 2,4,4',5,5'-Pentahydroxy-7,7'-dimethyl-2'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone
SMILES: O1C(OC2=C(C3=C(C(O)=C2)C(=O)C4=C(C3=O)C=C(C=C4O)C)C5=C6C(C(=O)C7=C(C6=O)C=C(C=C7O)C)=C(O)C=C5O)C(O)C(O)C(O)C1
Compound: 2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CC=C(C)C)C(O)=C(C=C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO
Compound: 5-O-Methylleridol
SMILES: O1C(CC(=O)C=2C1=C(C(OC)=C(C2OC)CO)C)C3=CC=CC=C3
Compound: TG(18:1(11Z)/22:1(13Z)/18:2(9Z,12Z))
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
SMILES: S(OC1C(OC2C(C3C(C4C(C5(C(C6C(CC5)(CCC(C6(O)C)C)C(O)=O)=CC4)C)(CC3)C)(CC2)C)(C)C)OCC(O)C1O)(O)(=O)=O
Compound: PI(17:0/13:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: 6-{4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2-iodophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: IC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(OC3=C(I)C=C(CC(N)C(O)=O)C=C3I)=C1
Compound: PI(13:0/18:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: 1-[(9E,11E,13E,15E)-Octadeca-9,11,13,15-tetraenoyloxy]-3-[(9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]propan-2-yl (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILES: O(C(COC(=O)CCCCCCC/C=C\C=C\C=C\C=C\CC)COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)C(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC
Compound: 6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)CC(O)=O)C(O)=O
Compound: PG(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (2R)-1-(Octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: 26,26,26,27,27,27-hexafluoro-25-hydroxyvitamin D2
SMILES: FC(F)(F)C(O)([C@H](\C=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)C(F)(F)F
Compound: (2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetracosanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Methylpedicinin
SMILES: O(C=1C(=O)C(=C(O)C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C
Compound: ({[({[(2R,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
SMILES: P(OC[C@H]1OC(N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OP(OP(OP(OP(OCC4O[C@@H](N5C6=NC=NC(N)=C6N=C5)[C@H](O)[C@@H]4O)(O)=O)(O)=O)(O)=O)(O)=O)(O)=O
Compound: Delphinidin 3-lathyroside
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(O)=C(O)C(O)=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O
Compound: PA(15:0/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: Multijuginol
SMILES: O1C([C@H](O)[C@@]2([C@]1(OC=3C2=C4OC(=CC(=O)C4=C(OC)C3)C5=CC=CC=C5)[H])[H])(C)C
Compound: PS(22:4(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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Deca-4,6,8-triyne-1,1,2,3-tetraol
SMILES: OC(C(O)C#CC#CC#CC)C(O)O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-hydroxy-1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-oxobutyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C1=C(OC)C=C2OC(=O)C=CC2=C1)C(O)C(=O)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 12-HETE-G
SMILES: O(C(CO)CO)C(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC
Compound: (2R)-2-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: PI(O-16:0/14:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: TG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: N-(3-oxo-decanoyl)-homoserine lactone
SMILES: O1CC[C@H](NC(=O)CC(=O)CCCCCCC)C1=O
Compound: [3-(docosanoyloxy)-2-[(15Z)-tetracos-15-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCNC)(O)=O
Compound: 6-C-(3-Hydroxyisopentyl)eriodictyol
SMILES: O1C(CC(=O)C2=C1C=C(O)C(CCC(O)(C)C)=C2O)C3=CC(O)=C(O)C=C3
Compound: 2-Methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one [2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride
SMILES: Cl.O(C(C1=CC=CC=C1)C2=CC=CC=C2)CCN(C)C.O=C1N(C=2C(=CC=CC2)C)C(=NC=3C1=CC=CC3)C
Compound: OHODiA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES: S1C(CCN(C2CCC3=C(C2)C=CC=C3O)CCC)=CC=C1
Compound: PG-PI
SMILES: P(O[C@H]1C(C(O)C(O)[C@@H](O)C1O)C)(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: 6-[3,5-Bis(3-amino-3-carboxypropyl)-4-(1,9-diamino-1,9-dicarboxy-4-nonanyl)-1-pyridiniumyl]norleucine
SMILES: OC(=O)C(N)CCC(C1=C(CCC(N)C(O)=O)C=[N+](C=C1CCC(N)C(O)=O)CCCCC(N)C(O)=O)CCCCC(N)C(O)=O
Compound: 15R-PGE2 methyl ester
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(OC)=O)/C=C/[C@H](O)CCCCC
Compound: TG(20:4(5Z,8Z,11Z,14Z)/15:0/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCC/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\CCCCC
Compound: Jaceidin 5-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)C=C(O)C2OC)CO
Compound: (2S)-1-(Octadecanoyloxy)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate
SMILES: O1C([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Chrysosplenoside C
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=CC2OC)CO
Compound: N-Trifluoroacetyladriamycinol
SMILES: FC(F)(F)C(=O)NC1CC(OC2CC(O)(CC3=C2C(O)=C4C(=C3O)C(=O)C5=C(C4=O)C(OC)=CC=C5)C(O)CO)OC(C1O)C
Compound: {3-[3-(2-hydroxyphenyl)propanoyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C(=O)CCC=2C(O)=CC=CC2)C=CC1)(O)(=O)=O
Compound: PE(14:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: 14,15-dehydro-LTB4
SMILES: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)CC#CCCCCC
Compound: Surugatoxin
SMILES: BrC1=CC=2NC(=O)[C@@]3([C@@H]([C@]4(O)N(C(=O)[C@@]3(O)C)C5=C(NC4)NC(=O)NC5=O)C(OC6[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]6O)=O)C2C=C1
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-{2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(C)C)C(O)C1=C(O)C=C(C=C1O)/C=C/C2=CC=C(O)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: TG(15:0/18:0/18:2(9Z,12Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PHOOA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PE(18:4(6Z,9Z,12Z,15Z)/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\C/C=C\CC)(OCCN)(O)=O
Compound: 7alpha-Hydroxy-3,12-dioxochol-4-en-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C(=O)C[C@@]2([C@@]4(C(C1)=CC(=O)CC4)C)[H])C)[H])[H]
Compound: 6-[(2Z)-3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one
SMILES: OC1=C2C(CN(CCC3=CC=CC=C3)C2=O)=CC(OC)=C1C/C=C(\CC(=O)C=C(C)C)/C
Compound: Ambanol
SMILES: O1CC(C(O)C2=C1C=C3OC=CC3=C2)C=4C(OC)=CC=5OCOC5C4
Compound: PC(24:1(15Z)/24:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: OKHdiA-PA
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 1,2,4,5-Tetrathiane
SMILES: S1SCSSC1
Compound: 3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one
SMILES: O1C(C(CCC1C2=C(O)C(=CN(C2=O)C)C3=CC=C(O)C=C3)C)/C(=C/C(CC(CC)C)C)/C
Compound: Norselic acid D
SMILES: OC(=O)[C@@]12[C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC1)[H])[H])(CC[C@@]2([C@@H](CC[C@](O)(CC)C(C)=C)C)[H])[H]
Compound: beta-Allocortolone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C(=O)C2)[H])[H])(CC1)[H])C)[C@H](O)CO
Compound: [(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: 3,6-Dihydroxy-2-[4-methoxy-3-(sulfooxy)phenyl]-7-sulfino-3,4-dihydro-2H-1-benzopyran-5-olate
SMILES: S(O)(=O)C=1C=C2OC(C(O)CC2=C(O)C1[O-])C3=CC(OS(O)(=O)=O)=C(OC)C=C3
Compound: 1-(2-methoxy-hexadecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 4-{[2,2'-bithiophene]-5-yl}-1-chlorobut-3-yn-2-ol
SMILES: ClCC(O)C#CC=1SC(C=2SC=CC2)=CC1
Compound: 3beta-Acetoxy-4-oplopanone
SMILES: O[C@]1([C@]2([C@]([C@@H](CC1)C(C)C)(C([C@@H](OC(=O)C)C2)C(=O)C)[H])[H])C
Compound: {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium
SMILES: O1C(C(O)C(O)C(O)C1OC=2C3=CC(OC4OC(C(O)C(O)C4O)COC(=O)C=CC5=CC(OC)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC=C(O)C=C6)COC(=O)CC(O)=O
Compound: Isorhamnetin 3-(6''-acetylgalactoside)
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C
Compound: PS(14:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)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)CO)(O)=O
Compound: (23R)-3alpha,5beta,7alpha,23-Tetrahydroxycholan-24-oic Acid
SMILES: O[C@@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C[C@@H](O)C(O)=O)C)[H])(CC3)C)[H])([C@H](O)C1)[H])[H])(CC[C@@H](O)C2)C
Compound: DG(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 2',4'-Dihydroxy-6'-methoxy-3'-(2-methylbutyryloxy)chalcone
SMILES: O(C(=O)C(CC)C)C1=C(O)C(=C(OC)C=C1O)C(=O)/C=C/C2=CC=CC=C2
Compound: NSC695576
SMILES: O1[C@]23[C@@]4([C@@H](CC[C@]2(C(C(O[C@@]3(O[C@]1(CC4)C)[H])O)C)[H])C)[H]
Compound: 6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(O)=O)C(O)=O
Compound: 4-(Hydroxymethyl)-2-pentanone
SMILES: OCC(CC(=O)C)C
Compound: 3,11-Dihydroxydodecaneoic acid
SMILES: OC(CCCCCCCC(O)C)CC(O)=O
Compound: 6-Chloroapigenin
SMILES: ClC1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=CC2=O)C=C1O
Compound: 6-(4-ethenyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=C)C(O)=O
Compound: N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanimidic acid
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: TG(14:1(9Z)/15:0/16:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: 5,2',6'-Trihydroxy-6,7-dimethoxyflavone 2'-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)=C(O)C=CC2)CO
Compound: 21-dimethylarsinoyl-(7Z, 10Z,13Z,16Z,19Z)-heneicosapentaenoic acid
SMILES: [As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O)=O)(C)C
Compound: TG(14:0/18:2(9Z,12Z)/20:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/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)CC/C=C\C/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: (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid
SMILES: S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Compound: PI(P-20:0/16:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(O)=O
Compound: 4,6a,6b,11,11,14b-Hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C(O)=O)C8OC(C(O)C(O)C8O)CO
Compound: Isorhamnetin 3-(2''-acetylglucoside)
SMILES: O1C([C@@H](O)C(O)[C@@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO
Compound: TG(15:0/22:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Heptadecyl(hexadecyl)dimethylazanium
SMILES: [N+](CCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)(C)C
Compound: 1-(2-methoxy-14-methyl-pentadecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCC(C)C)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6-Hydroxytricetin 5-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2O)C
Compound: (2S)-1-hydroxy-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)CO
Compound: 3-n-decyl acrylic acid
SMILES: OC(=O)\C=C\CCCCCCCCCC
Compound: [(2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(O)(O)=O
Compound: (2S)-3-(Octadecanoyloxy)-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: 3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoyl-3-hydroxydecanoic acid
SMILES: O([C@H]1C(O)[C@@H](O)C(OC1OC(CCCCCCC)CC(OC(CCCCCCC)CC(O)=O)=O)C)C2OC([C@H](O)C(O)[C@@H]2O)C
Compound: 3,4,5-trihydroxy-6-[(1-oxo-1H-isochromen-3-yl)methoxy]oxane-2-carboxylic acid
SMILES: O1C(OCC=2OC(=O)C=3C(C2)=CC=CC3)C(O)C(O)C(O)C1C(O)=O
Compound: 6-{4-[7-({6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C)C6OCC(O)(C6O)CO
Compound: 2-amino-3-hydroxy-N-(2,2,4,4-tetramethylthietan-3-yl)propanimidic acid
SMILES: S1C(C(NC(=O)C(N)CO)C1(C)C)(C)C
Compound: Louisfieserone A
SMILES: O1[C@@]2([C@@]3(O)C(C([C@@](C2=O)(C=4O[C@@H](CC(=O)C34)C5=CC=CC=C5)C)(C)C)C1)C
Compound: 4-(2-hydrazino-5-Methyl-thiazol-4-yl)-benzene-1,2-diol
SMILES: S1C(=C(N=C1NN)C2=CC(O)=C(O)C=C2)C
Compound: Hispidulin 7-methylglucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)C(OC)=O
Compound: ox-LGD2
SMILES: O1C(O)(C(=C(C/C=C\CCCC(O)=O)C1=O)/C=C/[C@@H](O)CCCCC)C
Compound: 4-Sulfanyloxolan-3-one
SMILES: SC1COCC1=O
Compound: Licoflavone A
SMILES: O1C2=C(C=C(CC=C(C)C)C(O)=C2)C(=O)C=C1C3=CC=C(O)C=C3
Compound: N-alpha-Methylhistamine
SMILES: N(CCC=1NC=NC1)C
Compound: 6-[2,6-dihydroxy-4-({[4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=C4)CO
Compound: Viscosol
SMILES: O1C(C2=CC(CC=C(C)C)=C(OC)C=C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O
Compound: Protofarrerol
SMILES: O1C(C2(O)CCC(=O)C=C2)CC(=O)C=3C1=C(C(O)=C(C3O)C)C
Compound: PE(22:1(13Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: (2R,3R)-2-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxy-N-({[(1R)-1-{[(1S)-1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)butanimidic acid
SMILES: S(CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)CC=1C=2C(NC1)=CC=CC2)C)[C@H](O)C)CC=3NC=NC3)CC4=CC=CC=C4)C(=O)N)C
Compound: 5-trans-PGA2
SMILES: O=C1[C@@H]([C@H](C=C1)/C=C/[C@@H](O)CCCCC)C/C=C/CCCC(O)=O
Compound: 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
SMILES: O1C(C2C=3CCCNC3C(=O)C2)=CC=C1
Compound: TG(22:0/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCC/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\CCCCC
Compound: 1(15),8(19)-Trinervitadiene-3alpha,5alpha,18-triol
SMILES: O[C@H]1[C@]2([C@]3([C@@](C1)(C(CCC[C@@H](CCC(=C3C)C[C@@H]2O)C)=C)[H])[H])CO
Compound: (2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PI(P-18:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(O)=O
Compound: TG(22:5(4Z,7Z,10Z,13Z,16Z)/15:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=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
Compound: (2-oxo-1,2-diphenylethoxy)sulfonic acid
SMILES: S(OC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2)(O)(=O)=O
Compound: Tg(i-15:0/i-13:0/15:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: Chrysosplenin
SMILES: O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO
Compound: 6-{[1-carboxy-7-hydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(OC1=C2C=3C(CC(=O)C3OC(=O)C2=CC(O)=C1OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=O)(O)(=O)=O
Compound: 2-furan-octanoic acid
SMILES: O1C(CCCCCCCC(O)=O)=CC=C1
Compound: TG(14:0/15:0/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Oxyayanin B 6-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(O)=C(OC)C=C4)=CC2OC)CO
Compound: SCHEMBL17148379
SMILES: O1C(O)C2CC(OC2=CC1)=O
Compound: 1-Phenylethane-1-thiol
SMILES: SC(C1=CC=CC=C1)C
Compound: Iristectorigenin A 7-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC(O)=C(OC)C=C4)=C2)CO
Compound: CDP-DG(16:1(9Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O)(O)=O
Compound: LPIM2(18:0/0:0)
SMILES: P(OC1C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)CO)C(O)C(O)C(O)[C@H]1O[C@H]3OC([C@@H](O)C(O)[C@H]3O)CO)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Tritriacontyl octacosanoate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Tupichinol A
SMILES: O1[C@@H]([C@H](O)CC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3
Compound: 5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium
SMILES: S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCOP(OP(OP(OC[C@H]3O[C@@H](N4C5=NC=NC(N)=C5N=C4)[C@@H](O)[C@H]3O)(O)=O)(O)=O)(O)=O
Compound: PS(18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: P(OC[C@H](O)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: (2R)-1-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: 8,11-eicosadiynoic acid
SMILES: OC(=O)CCCCCCC#CCC#CCCCCCCCC
Compound: 3-(Butan-2-yl)-5,11,14-trihydroxy-9-(1-hydroxyethyl)-12-methyl-6,15-bis(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadeca-4,10,13-triene-2,8-dione
SMILES: O1C(C(C)C)C(=O)NC(C(=O)NC(C(O)C)C(OC(C(C)C)C(=O)NC(C(CC)C)C1=O)=O)C
Compound: 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C=CC5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)CO
Compound: 5,7-Dihydroxy-4'-methoxy-8-C-prenyl-3'-(3-hydroxy-3-methylbutyl)flavanone
SMILES: O1C(C2=CC(CCC(O)(C)C)=C(OC)C=C2)CC(=O)C=3C1=C(CC=C(C)C)C(O)=CC3O
Compound: Tricosane-4,6-dione
SMILES: O=C(CCCCCCCCCCCCCCCCC)CC(=O)CCC
Compound: Isorhamnetin 3-(6''-malonylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O
Compound: SCHEMBL2314314
SMILES: OC(CC1=CC=CC=C1)(C)C=O
Compound: LPIM1(17:0/0:0)
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: TG(14:0/22:2(13Z,16Z)/20:1(11Z))
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: Quercetin 7-(6''-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C
Compound: [(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(tetracosanoyloxy)propoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 5,7-Dihydroxy-8,2'-dimethoxyflavone 7-glucuronide
SMILES: O1[C@@H](OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C=4C(OC)=CC=CC4)C(O)[C@@H](O)[C@H](O)C1C(O)=O
Compound: (2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-chol-22-en-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@H](C)/C=C/C(O)=O)[H])[H])C
Compound: 3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
SMILES: OC1=C(C(CC1=O)C)CC
Compound: 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC(=O)C(CCO)=C)CO
Compound: hexadecan-2-ol
SMILES: CCCCCCCCCCCCCCC(C)O
Compound: Curmadione
SMILES: O=C1CC(C(=CCC1=C(C)C)CC(=O)CC)C
Compound: 5-Phosphoribosyl-4-carboxy-5-aminoimidazole
SMILES: P(OCC1OC(N2C(N)=C(N=C2)C(O)=O)C(O)C1O)(O)(O)=O
Compound: N-myristoyl glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCCCCCCCC
Compound: {[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid
SMILES: S(OCC1OC(N2C=3NC(=NC(=O)C3N=C2)N)C(O)C1O)(O)(=O)=O
Compound: PE(17:2(9Z,12Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
Compound: 64161-91-7
SMILES: O([C@H]1C[C@@](O)(CC2=C1C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C(OC)=CC=C4)C(=O)COC(=O)CC=5C=6C(C=CC5)=CC=CC6)C7OC(C(O)C(N)C7)C
Compound: OHOHA-PG
SMILES: P(OC[C@H](OC(=O)CCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (15Z)-Octadec-15-en-9,11,13-triynoic acid
SMILES: OC(=O)CCCCCCCC#CC#CC#C/C=C\CC
Compound: PI(18:3(9Z,12Z,15Z)/16:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: (2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
SMILES: S(C(=O)C[C@@H](O)[C@@H](CCCC(C)C)C)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: DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[C@H]2O[C@@H]([C@H](O)C(O)C2O)CO
Compound: Alpha-Linolenyl carnitine
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 9,10,18-TriHOME(12)
SMILES: OC(CCCCCCCC(O)=O)C(O)C/C=C/CCCCCO
Compound: (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=2OC3=C(C2C4=C5C(C(OC5=CC(O)=C4)C6=CC=CC=C6)C7=CC(O)=CC(O)=C7)C=C(\C=C\C8=C9C(C(OC9=CC(O)=C8)C%10=CC=CC=C%10)C%11=CC(O)=CC(O)=C%11)C=C3)C=C1)(O)(=O)=O
Compound: PI(22:2(13Z,16Z)/12:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: (7E)-Pentatriaconta-1,7-dien-11-ol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCCC)CC/C=C/CCCCC=C
Compound: 5-Hydroxy-7,2',4'-trimethoxy-3',6'-diketoflavone
SMILES: O1C(C2=C(OC)C(=O)C(OC)=CC2=O)=CC(=O)C=3C1=CC(OC)=CC3O
Compound: AKOS006378692
SMILES: OCC(C)C(=O)C(O)=O
Compound: {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(CC2OC(=O)CC2)C=C1)(O)(=O)=O
Compound: TG(14:1(9Z)/15:0/18:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: Hispidulin 7-rhamnoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)C
Compound: (2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(O)=O
Compound: 2,4,6-Octatriynoic acid
SMILES: OC(=O)C#CC#CC#CC
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[5,9-dihydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C1C(O)C(OC=2C1=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: 10-undecynoic acid
SMILES: OC(=O)CCCCCCCCC#C
Compound: 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
SMILES: S(CCNC(=O)CCNC(=O)C(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)CC4=CC=C(O)C=C4
Compound: Luteolin 7-[6''-(2-methylbutyryl)glucoside]
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C(CC)C
Compound: 6-{2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-4-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1=C(C2C(C(CC(=C2)C)C3=C(O)C=C(O)C=C3)C(=O)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4)C(O)=C(C=C1)C(=O)/C=C/C6=C(O)C=C(O)C=C6)C7OC(C(O)C(O)C7O)C(O)=O
Compound: 4'-Hydroxy-7-methoxy-8-methylflavan
SMILES: O1[C@@H](CCC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3
Compound: 3,4,5-trihydroxy-6-(3-hydroxybenzoyloxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(O)=CC=C2)C(O)=O
Compound: PA(A-21:0/I-22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: PG(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: TG(15:0/24:1(15Z)/18:2(9Z,12Z))
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: {2,3-bis[(9Z)-tetradec-9-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCNC)(O)=O
Compound: 15-methyl-15R-PGD2
SMILES: O[C@@H]1[C@@H]([C@H](C(=O)C1)/C=C/[C@](O)(CCCCC)C)C/C=C\CCCC(O)=O
Compound: [3-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylidenebutoxy]sulfonic acid
SMILES: S(OCC(C(O)CC=1C=2OC(=O)C=CC2C=CC1OC)=C)(O)(=O)=O
Compound: TG(15:0/18:3(6Z,9Z,12Z)/16:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 10-keto tridecanoic acid
SMILES: O=C(CCCCCCCCC(O)=O)CCC
Compound: Henicosane-4,6-dione
SMILES: O=C(CCCCCCCCCCCCCCC)CC(=O)CCC
Compound: 7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(C[C@H]3O)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 9R,10S,18-trihydroxy-stearic acid
SMILES: O[C@H]([C@H](O)CCCCCCCC(O)=O)CCCCCCCCO
Compound: (2R)-3-(Hexadecanoyloxy)-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: [4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid
SMILES: S(OC1=C(OC)C=C(C=2C(=O)C3=C(OC2)C(=C(OC)C=C3O)C)C=C1)(O)(=O)=O
Compound: 18-hydroxy-9S,10R-dihydroxy-stearic acid
SMILES: O[C@@H]([C@@H](O)CCCCCCCC(O)=O)CCCCCCCCO
Compound: 2-Oxoticlopidine
SMILES: ClC=1C(CN2CCC3SC(=O)C=C3C2)=CC=CC1
Compound: [4-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid
SMILES: S(OC=1C(O)=CC(C(OC2OC(C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)CO)=O)=CC1O)(O)(=O)=O
Compound: 3,5,7,2',6'-Pentahydroxyflavone 2'-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)=C(O)C=CC2)CO
Compound: (2E)-7-Cyanohept-2-en-4,6-diynoic acid
SMILES: OC(=O)/C=C/C#CC#CC#N
Compound: (2R)-2-[(11Z)-Octadec-11-enoyloxy]-3-(octadecyloxy)propyl (11Z)-icos-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: OKOOA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: (1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
SMILES: CC[C@@H]1C[C@]1(N)C(O)=O
Compound: 1-(2-methoxy-13-methyl-tetradecanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCC(C)C)(OCCN)(O)=O
Compound: (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid
SMILES: S(OC1=CC=C(C=2OC3=C(C2C4=C5C(C(OC5=CC(O)=C4)C6=CC=C(O)C=C6)C7=CC(O)=CC(O)=C7)C=C(\C=C\C8=C9C(C(OC9=CC(O)=C8)C%10=CC=CC=C%10)C%11=CC(O)=CC(O)=C%11)C=C3)C=C1)(O)(=O)=O
Compound: (2R,3R,4R,5S,6R)-6-{3-[(carbamimidoyl-C-hydroxycarbonimidoyl)methyl]-2,4-dichloro-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=C(O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C(O)C(Cl)=C1CC(=O)N=C(N)N
Compound: OKOHA-PS
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Apigenin 7-rhamnosyl-(1->6)-(4''-E-p-methoxycinnamoylglucoside)
SMILES: O1C([C@@H](OC(=O)/C=C/C2=CC=C(OC)C=C2)[C@H](O)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Compound: (2S)-3-(Hexadecanoyloxy)-2-(octadecyloxy)propyl (11Z)-icos-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: PS(12:0/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 5alpha-Dermophol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(CO)CO)C)[H])[H])C
Compound: (2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: PI(22:4(7Z,10Z,13Z,16Z)/17:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: (1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
SMILES: CC[C@H]1C[C@]1(N)C(O)=O
Compound: (2R)-1-[(11Z)-Octadec-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
Compound: Kanzonol A
SMILES: OC1=C(CC=C(C)C)C=C(C(=O)CC(=O)C2=C(O)C=C(O)C=C2)C=C1
Compound: 6-Hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate
SMILES: O1C(OC(=O)CC(C)C)C2C(CC(O)C2CO)C(=C1)COC3OC(C(O)C(O)C3O)COC4OC(C(O)C(O)C4O)CO
Compound: [(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: 14,17-octadecadiynoic acid
SMILES: OC(=O)CCCCCCCCCCCCC#CCC#C
Compound: PS(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: TG(14:1(9Z)/14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCCCCCC/C=C\CCCC
Compound: PA(O-18:1/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCC/C=C/CCCCCCCC)(O)(O)=O
Compound: [(2S)-2,3-dihydroxypropoxy][(2R)-2-[(12-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCC(C)C)(OC[C@@H](O)CO)(O)=O
Compound: PE-Cer(d18:0(17Me)/16:0(3OH,15Me))
SMILES: P(OCC(NC(=O)CC(O)CCCCCCCCCCCC(C)C)C(O)CCCCCCCCCCCCCC(C)C)(OCCN)(O)=O
Compound: Pe(14:1(9z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: Chalconaringenin 2'-xyloside
SMILES: O1[C@@H](OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)C(O)[C@@H](O)[C@H](O)C1
Compound: (2E,4E,12Z)-N-(2-Methylpropyl)octadeca-2,4,12-trienimidic acid
SMILES: O=C(NCC(C)C)\C=C\C=C\CCCCCC/C=C\CCCCC
Compound: 6-({4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1C)OCC2OC(O)C(O)C(O)C2O)C3OC(C(O)C(O)C3O)C(O)=O
Compound: Lagerstroemine
SMILES: O1C2CC3N(C(C2)C4=C(C(OC)=C(OC)C=C4)C=5C=C(CCC1=O)C=CC5O)CCCC3
Compound: 2-hydroxyestrone-4-s-glutathione
SMILES: S(C1=C2C(C3C(C4[C@](CC3)(C(=O)CC4)C)CC2)=CC(O)=C1O)C[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O