MonarchInit/C3PO huggingface dataset:
Compound: N-butyl arachidonoyl amine
SMILES: O=C(NCCCC)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 11(E)-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid
SMILES: O1C(CCCCCCCCCCC(O)=O)=C(C(=C1/C=C/CCC)C)C
Compound: 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(isobutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
SMILES: O1C(CC=2C1=C(C(O)=C3C2OC(=O)C=C3C4=CC=CC=C4)C(=O)C(C)C)C(O)(C)C
Compound: PG(22:4(7Z,10Z,13Z,16Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Glaucarubol 15-O-beta-D-glucopyranoside
SMILES: O1C2(O)C3C4(C(C(C2O)C)C(OC5OC(C(O)C(O)C5O)CO)C(OC4CC6C3(C(O)C(O)C=C6C)C)=O)C1
Compound: Irisone A
SMILES: O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(C=4C(OC)=CC=CC4)=C1
Compound: N-heneicosanoyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)CCCCCCCCCCCCCCCCCCCC
Compound: 3-Deoxy-3-azido-25-hydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@H](N=[N+]=[N-])CCC3=C)[H])C)[H])C)(C)C
Compound: 4-(dimethylamino)-1-(2-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate
SMILES: O(C(C(CN(C)C)C)(CC=1C(O)=CC=CC1)C2=CC=CC=C2)C(=O)CC
Compound: 5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone
SMILES: O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C=C1C=3C(O)=CC=CC3
Compound: (+)-Bicyclohumulenone
SMILES: O=C1[C@@]2([C@](C2)(CC(CC=C(CC1)C)(C)C)[H])C
Compound: N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine
SMILES: S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Compound: Type IV cyanolipid 16:0 ester
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C(C(C)=C)C#N
Compound: PS(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Type III cyanolipid 16:0 ester
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C/C(/C)=C/C#N
Compound: Moghanin A
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O)C3=C(OC(=C(O)C3=O)C4=CC(OC)=C(O)C(OC)=C4)C=C2O)[H]
Compound: PI(13:0/18:3(6Z,9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: campest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25R,26-nonol
SMILES: O[C@]12[C@@]3(O)[C@@]([C@@]4([C@@](O)([C@@H](O)C3)[C@@H](O)[C@@H](O)CC4)C)(CC[C@@]1([C@](C[C@@H]2O)([C@H](C)/C=C/[C@H]([C@@](O)(CO)C)C)[H])C)[H]
Compound: Theacitrin A
SMILES: O1C(C23C4C(O)(C(=O)C2=C(O)C(=O)C(O)=C3)C(=O)C=C4C5OC=6C(CC5O)=C(O)C=C(O)C6)C(OC(=O)C7=CC(O)=C(O)C(O)=C7)CC=8C1=CC(O)=CC8O
Compound: PG(O-18:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: GlcCer(d18:2(4E,8Z)/17:0(2OH[R]))
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CC/C=C\CCCCCCCCC)CO
Compound: 10Z-Nonadecenal
SMILES: O=CCCCCCCCC/C=C\CCCCCCCC
Compound: Albafuran C
SMILES: O=C([C@@H]1[C@](CC(=C[C@]1(C=2C=C3C(OC(=C3)C4=CC(O)=CC(O)=C4)=CC2O)[H])C)(C5=C(O)C=C(O)C=C5)[H])C6=C(O)C=C(O)C=C6
Compound: PS(O-16:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-Desmethylperazine
SMILES: S1C=2C(N(CCCN3CCNCC3)C=4C1=CC=CC4)=CC=CC2
Compound: Cycloartocarpin A
SMILES: O1C(C2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)/C=C/C(C)C)C4=C1C=C(OC)C=C4)C=C(C)C
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: PG(O-16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 1,2-dimethylcyclopentane
SMILES: C1(C(CCC1)C)C
Compound: PS(18:3(9Z,12Z,15Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-1,3-dihydroxypropan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C=1C(OC)=C(OC)C=2OCOC2C1)CO)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Chabrosterol
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(C(C)C)=C)C)[H])(CC[C@@]2(C4=C(C1)C[C@@H](O)CC4)[H])C)[H])[H]
Compound: Naphthofluorescein
SMILES: O1C2(C3=C(OC4=C2C=CC5=C4C=CC(O)=C5)C6=C(C=C3)C=C(O)C=C6)C=7C(C1=O)=CC=CC7
Compound: 1-(2-methoxy-tricosanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: LY293111
SMILES: FC1=CC=C(C=2C=C(C(OCCCOC3=C(CCC)C(OC=4C(=CC=CC4)C(O)=O)=CC=C3)=CC2O)CC)C=C1
Compound: Pandaroside B
SMILES: O([C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@@]4([C@](CC3)(C(=C(O)C4=O)[C@@H](CC(=O)[C@@H](C(C)C)CC)C)C)[H])(CC2)[H])[H])(CC1)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: Methyl-(10S)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z,17Z)-eicosatetraenoate
SMILES: O1[C@H]([C@@H]1C/C=C\C/C=C\CC)[C@H](O)/C=C\C/C=C\CCCC(OC)=O
Compound: PG(17:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 10E-nonadecenoic acid
SMILES: OC(=O)CCCCCCCC/C=C/CCCCCCCC
Compound: Catechin 7-O-alpha-L-rhamnopyranoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@@H](O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C
Compound: 3,7-Dimethylocta-2E,4E-diene
SMILES: C(C/C=C/C(/C)=C/C)(C)C
Compound: PHOOA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: (7R,10S,14R)-d12-8-NeuroF[8S,11S]
SMILES: O1[C@@](C[C@H](O)[C@@H]1/C=C/[C@H](O)C/C=C\C/C=C\CC)([C@H](O)C/C=C\CCC(O)=O)[H]
Compound: 3-O-(Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)CC4)[H])C)(CC2=O)[H])[H])(C1)[H])C)CC)[C@@]6(OC[C@@H](CC6)C)C
Compound: PI(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: DG(15:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PI(18:0/22:1(11Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Phellatin
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CCC(O)(C)C)C(O)=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=C2)CO
Compound: 1,2,3-(8R,9R-epoxy-17E-octadecen-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]2CCCCCCCC=C)COC(=O)CCC#CC#C[C@H]3O[C@@H]3CCCCCCCC=C)=O)CCCCCCCC=C
Compound: 3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: (3b,5b,22a,25R)-Furostane-22-methoxy-3,26-diol 3-[glucosyl-(1->2)-glucoside] 26-glucoside
SMILES: O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)CC5)C)CC3)C2)C)C(C1(OC)CCC(COC8OC(C(O)C(O)C8O)CO)C)C
Compound: 6Z,9Z-Heneicosadien-11S-ol
SMILES: O[C@@H](CCCCCCCCCC)/C=C\C/C=C\CCCCC
Compound: Lophirone J
SMILES: O1[C@@H](CC(=O)C2=C1C=C(OC)C=C2)C3=CC4=C(OC(=C4)C5=CC=C(OC)C=C5)C=C3
Compound: 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COC(=O)CCCCCCCC5C6C7C(C8C7C9C8CC9)C6C5)(OCCN)(O)=O
Compound: Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether
SMILES: O1[C@@H]([C@@H](OC)[C@@H](OC)C2=C1C=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3
Compound: N,N-bis(4-acetamidobutyl)-15-methylhexadec-6E-enamide
SMILES: O=C(N(CCCCNC(=O)C)CCCCNC(=O)C)CCCC\C=C\CCCCCCCC(C)C
Compound: (Z,Z)-3,6-Dodecadien-1-ol
SMILES: OCC\C=C\C\C=C\CCCCC
Compound: 7-Ethyl-3,5-dimethyl-2E,4E,6E,8E-decatetraene
SMILES: C(/CC)(=C/C(=C/C(/C)=C/C)/C)\C=C\C
Compound: Lupinisolone C
SMILES: O1C(C(O)CC=2C1=C(C=CC2O)C=3C(=O)C4=C(OC3)C=C(O)C(=C4O)CC=C(C)C)(C)C
Compound: PS(14:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Leachianone D
SMILES: O1C(CC(=O)C=2C1=C(CC(/C=C/C(O)(C)C)C(C)=C)C(O)=CC2O)C3=C(OC)C=C(O)C=C3
Compound: Erinacine C
SMILES: O1[C@@]2([C@]3([C@@](C=4[C@@](CC3)(CCC4C(C)C)C)(CC=C([C@]2(O[C@]5([C@]1(OC[C@@H](O)[C@@H]5O)[H])[H])[H])CO)[H])C)[H]
Compound: PA(19:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: Aleprylic acid
SMILES: OC(=O)CCCCCCC1CCC=C1
Compound: DG(15:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: PG(O-18:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PC(22:0/26:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Sarothranol
SMILES: O1C(C=CC2=C1C=C3OC(=C(OC)C(=O)C3=C2O)C4=CC(O)=C(O)C=C4)(C)C
Compound: PS(P-18:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Phellodensin F
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CC=C(C)C)CO
Compound: PC(18:1(9E)/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COC(=O)CCCCCCC/C=C/CCCCCCCC)([O-])=O
Compound: Cytochalasin Ppho
SMILES: O[C@]1([C@H]([C@@]2([C@]3([C@]([C@@H]1O)(C=CC[C@@H](C[C@@](O)(C=C[C@H]3OC(=O)C)C)C)[H])C(=O)N[C@H]2CC4=CC=CC=C4)[H])C)C
Compound: PHODiA-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)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: Moricizine sulfone
SMILES: S1(=O)(=O)C2=C(N(C=3C1=CC=CC3)C(=O)CCN4CCOCC4)C=C(NC(OCC)=O)C=C2
Compound: Pelargonidin 3-lathyroside
SMILES: O(C1C(O)[C@@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Compound: 24:3(5Z,9Z,17Z)(11Me,15Me,19Me,23Me)
SMILES: OC(=O)CCC/C=C\CC/C=C\C(CCCC(C/C=C\C(CCCC(C)C)C)C)C
Compound: Novaxenicins A
SMILES: O1[C@@H]2[C@H]1CC([C@]3([C@](CC[C@@]2(O)C)(C=4[C@](O[C@]([C@]5(OC5(C)C)[H])(C4)[H])(OC3)[H])[H])[H])=C
Compound: 3beta,5alpha,6beta-Trihydroxycholan-24-oic Acid
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(C[C@H]1O)[H])[H])(CC[C@H](O)C2)C
Compound: PA(19:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: PA(22:0/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PI(13:0/17:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: 20-Fluoroeicosanoic acid
SMILES: FCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 11-keto-Octacosanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O
Compound: Lespedeol B
SMILES: O1C(CCC=C(C)C)(C=CC=2C1=CC=3OCC(C(=O)C3C2O)C4=C(O)C=C(O)C=C4)C
Compound: 8Z-Hexadecenoic acid
SMILES: OC(=O)CCCCCC/C=C\CCCCCCC
Compound: 4-pentynoyl-Coenzyme A
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)CCC#C
Compound: OKODA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 2,2,4-Trimethylhexane
SMILES: C(CC(CC)C)(C)(C)C
Compound: OG-PE
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 3,7-Dihydroxy-8-methylflavone 7-rhamnosyl-(1->4)-rhamnosyl-(1->6)-glucoside
SMILES: O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC)C=4OC(=C(O)C(=O)C4C=C3)C5=CC=CC=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C
Compound: 2',6'-Dihydroxy-3'-(1-p-menthen-3-yl)-4'-methoxychalcone
SMILES: O(C1=C(C2C(CCC(=C2)C)C(C)C)C(O)=C(C(O)=C1)C(=O)/C=C/C3=CC=CC=C3)C
Compound: Minabeolide-3
SMILES: O1C([C@H]([C@@]2([C@@]3([C@]([C@]4([C@@]([C@@]5(C(CC4)=CC(=O)CC5)C)(CC3)[H])[H])(CC2)[H])C)[H])C)CC(=C(C1=O)C)C
Compound: PC(0:0/5:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC)CO)([O-])=O
Compound: Type IV cyanolipid 18:3 ester
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(C(C)=C)C#N
Compound: (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)[C@@H](CCC[C@H](C1[C@@]2(C(C3C([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)CC2)CC1)C)C)C
Compound: 3E-Tetradecen-1-ol
SMILES: OCC\C=C\CCCCCCCCCC
Compound: 27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione
SMILES: O=C1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)CCCC)C)[H])(CC3)C)[H])(C1)[H])[H])(CCC(=O)C2)C)[H]
Compound: Cheirotoxol
SMILES: OC12C3C(C4(C(O)(CC3)CC(OC5OC(C(OC6OC(C(O)C(O)C6O)CO)C(O)C5O)C)CC4)CO)CCC1(C(CC2)C=7COC(=O)C7)C
Compound: PS(15:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Sagecoumarin
SMILES: O(C(CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)\C=C\C2=CC(O)=C(OC3=CC=4C(OC3=O)=CC(O)=C(O)C4)C=C2
Compound: PS(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 4-Aminomethylindole
SMILES: N1C=2C(=C(CN)C=CC2)C=C1
Compound: Citflavanone
SMILES: O1C(CC(=O)C2=C1C3=C(OC(C=C3)(C)C)C=C2O)C4=CC=C(O)C=C4
Compound: 2,4-Dimethyl-2E,4E-hexadienal
SMILES: O=C\C(=C\C(\C)=C\C)\C
Compound: 7-Geranylformononetin
SMILES: O(C1=CC=2OC=C(C(=O)C2C=C1)C3=CC=C(OC)C=C3)C\C=C(\CCC=C(C)C)/C
Compound: MGDG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: P(OC[C@H](OCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1)COCCCCCCCCC5CC6C7C(C8C7CC8)C6CC5)(OC[C@@H](O)CO)(O)=O
Compound: 5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(OC2=C(C3C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C=6OC(CC(=O)C6C(O)=C2)C7=CC(OC)=C(O)C=C7)C(O)C(O)C(O)C1CO
Compound: Amorphigenol
SMILES: O1C2C(C(=O)C3=C1C=4CC(OC4C=C3)C(O)(CO)C)C=5C(OC2)=CC(OC)=C(OC)C5
Compound: 20-fluoro-9Z-eicosenoic acid
SMILES: FCCCCCCCCCC/C=C\CCCCCCCC(O)=O
Compound: 9-(3,4-dimethyl-5-butylfuran-2-yl)-nonanoic acid
SMILES: O1C(CCCCCCCCC(O)=O)=C(C(=C1CCCC)C)C
Compound: Maclurin 3-C-(6''-p-hydroxybenzoyl-glucoside)
SMILES: O1C(C(O)C(O)C(O)C1COC(=O)C2=CC=C(O)C=C2)C3=C(O)C(=C(O)C=C3O)C(=O)C4=CC(O)=C(O)C=C4
Compound: PS(20:4(5Z,8Z,11Z,14Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PIM1(16:0/16:2(9Z,12Z))
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: PG(10:0/10:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3,7,12-Trioxochol-4-en-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3=O)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: N-methyl N-(2-hydroxy-ethyl) arachidonoyl amine
SMILES: O=C(N(CCO)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Carpachromene dimethyl ether
SMILES: O1C(C=CC2=C1C=C3OC(=CC(=O)C3=C2OC)C4=CC=C(OC)C=C4)(C)C
Compound: PC(2:0/18:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)C)([O-])=O
Compound: Paratocarpin B
SMILES: O1C(C=CC2=C1C=CC(=C2O)C(=O)/C=C/C3=CC(CC=C(C)C)=C(O)C=C3)(C)C
Compound: 7a,17-dimethyl-5b-Androstane-3a,17b-diol
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3C)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: Pelargonidin 3-(6''-p-coumarylsambubioside)-5-(6'''-malonylglucoside)
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)COC(=O)CC(O)=O)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H]7OC[C@@H](O)C(O)[C@H]7O
Compound: PG(17:2(9Z,12Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: cholesta-6,8(14)-dien-3beta,5alpha-diol
SMILES: O[C@]12[C@@](C3C(=C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)C=C1)(CC[C@H](O)C2)C
Compound: TG(19:0/19:1(9Z)/22:0)[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
Compound: 15-(3,4-dimethyl-5-pentylfuran-2-yl)-pentadecanoic acid
SMILES: O1C(CCCCCCCCCCCCCCC(O)=O)=C(C(=C1CCCCC)C)C
Compound: 13-Cyclohexyltridecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCC1CCCCC1
Compound: PI(18:1(9Z)/22:2(13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 3-O-(Rhaa1-2Glcb)-(25R)-spirost-5en-3beta-ol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)CO)CC4)C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]7(OC[C@@H](CC7)C)C
Compound: 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-methoxybenzene-1,3-diol
SMILES: O=C(C1C(CC(=CC1C=2C(O)=C(OC)C(=CC2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(O)C=C4)C5=C(O)C(=C(O)C=C5)CC=C(C)C
Compound: 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene
SMILES: C(=C/C(/C)=C/C)(\C=C(/C)\C=C\C)/C
Compound: 3,5,7,9,11-dodecapentaenoic acid
SMILES: OC(=O)C/C=C/C=C/C=C/C=C/C=C
Compound: Ampeloside Bf2
SMILES: O1C2C(C3(C(C4C(C5(C(C(O)C4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)CO)C(O)C6O)CO)C(O)C5)C)CC3)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C
Compound: Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
SMILES: O([C@@H](CCCC(OCC)=O)/C=C/C=C/C=C/[C@H](OC(=O)C)C/C=C\CCCCC)C(=O)C
Compound: (+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
SMILES: OC(C(NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C)C1=CC=CC=C1
Compound: 12-Methyltetracosane
SMILES: C(CCCCCCCCCCCC)(CCCCCCCCCCC)C
Compound: Type IV cyanolipid 20:2 ester
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N
Compound: CDP-DG(16:0/18:1(11Z))
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\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O)(O)=O
Compound: cis-9,19-epoxy-3Z,6Z-heptadecadiene
SMILES: O1C(C1C/C=C\C/C=C\CC)CCCCCCC
Compound: PI(O-20:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: 5,2',4'-Trihydroxy-3,7,5'-trimethoxyflavone 2'-galactosyl-(1->4)-glucoside
SMILES: O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC=2C(=CC(OC)=C(O)C2)C=3OC=4C(C(=O)C3OC)=C(O)C=C(OC)C4)[C@@H]5OC([C@H](O)[C@H](O)C5O)CO
Compound: TG(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCCC)C[C@@H](OC(=O)CCC/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
Compound: Isoorientin 6''-O-alpha-L-arabinoside
SMILES: O1[C@](C(O)[C@@H](O)[C@H](O)C1O[C@@H]2OC[C@H](O)[C@H](O)C2O)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O)C=C5)C=C3O)[H]
Compound: Noroxymorphone
SMILES: O1[C@@]2([C@]34[C@](O)([C@](NCC3)(CC5=C4C1=C(O)C=C5)[H])CCC2=O)[H]
Compound: Himachalane-2-en-6-ol
SMILES: O[C@@]12[C@@](C(CCC[C@@H]1C)(C)C)(C=C(CC2)C)[H]
Compound: 3-O-Protocatechuoylceanothic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC5C(C)=C)C(O)=O)CC3)C)(CC2)C)(C1C(O)=O)C)(C)C)C(=O)C6=CC(O)=C(O)C=C6
Compound: PS(22:1(11Z)/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 8E-octadecenyl heptadecanoate
SMILES: O(CCCCCCC\C=C\CCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
Compound: Jubanine B
SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC=CC=6C=C1C=CC6OC
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)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: PPA(18:1(9Z)/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OP(O)(O)=O)(O)=O
Compound: N-(3-oxo-11Z-octadecenoyl)-homoserine lactone
SMILES: O1CC[C@H](NC(=O)CC(=O)CCCCCCC/C=C\CCCCCC)C1=O
Compound: 3-Methyldecane
SMILES: C(CCCCCCC)(CC)C
Compound: PG(20:2(11Z,14Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium
SMILES: O(CC[N+](C)(C)C)C(=O)/C=C/C=1C=C(OC)C(O)=C(O)C1
Compound: alpha-Terpinyl cinnamate
SMILES: O(C(C1CCC(=CC1)C)(C)C)C(=O)/C=C/C2=CC=CC=C2
Compound: Chalciporone
SMILES: O=C(CC\C=C\C=C\C1=NC(C=CC=C1)C)CC
Compound: 5beta-Cholest-25-ene-3alpha,7alpha,12alpha,24-tetrol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)=C)C)[H])[H])C
Compound: PG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2,5-Diethyl-3,6-dimethylpyrazine
SMILES: N1=C(C(=NC(=C1C)CC)C)CC
Compound: Kushenol D
SMILES: OC1=C(CC(CC=C(C)C)C(C)=C)C(O)=CC(OC)=C1C(=O)/C=C/C2=C(OC)C=C(O)C=C2
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)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: 6,8-Dimethoxy-2,3-trans-2-(4-hydroxy-2,3-dimethoxyphenyl)-9-(5-hydroxy-2-methoxyphenyl)-3-hydroxymethyl-2,3-dihydro-7H-1,4-dioxono[2,3-h]chromene-7-one
SMILES: O1[C@]([C@@H](OC=2C1=C3OC(=C(OC)C(=O)C3=C(OC)C2)C4=C(OC)C=CC(O)=C4)CO)(C5=C(OC)C(OC)=C(O)C=C5)[H]
Compound: (-)-Merulidial
SMILES: O[C@@H]1[C@]2([C@](C2)(C(=C3[C@]1(CC(C3)(C)C)[H])C=O)C=O)C
Compound: Luteolin 4'-methyl ether 7,3'-disulfate
SMILES: S(OC=1C=C2OC(C3=CC(OS(O)(=O)=O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O
Compound: Anastatin A
SMILES: O1[C@@H](CC(=O)C2=C1C=C3OC=4C(C3=C2O)=CC(O)=C(O)C4)C5=CC=C(O)C=C5
Compound: OKOOA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Methyl-(10R)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z,17Z)-eicosatetraenoate
SMILES: O1[C@H]([C@@H]1C/C=C\C/C=C\CC)[C@@H](O)/C=C\C/C=C\CCCC(OC)=O
Compound: OHDdiA-PI
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 8-Oxo-10,12-octadecadiynoic acid
SMILES: O=C(CCCCCCC(O)=O)CC#CC#CCCCCC
Compound: Epidiosgenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide)
SMILES: S(OC1[C@@H](O)[C@H](OS(O)(=O)=O)C(O[C@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(O)=O)(O)(=O)=O
Compound: Candidone
SMILES: O1[C@@H](CC(=O)C=2C1=C(CC=C(C)C)C(OC)=CC2OC)C3=CC=CC=C3
Compound: 7-Acetoxy-7,8-dihydrobromovulone I
SMILES: BrC1=C[C@@](O)([C@@]([C@@H](OC(=O)C)/C=C\CCCC(OC)=O)(C1=O)[H])C/C=C\CCCCC
Compound: 7-hydroxy-6-methoxy-3-(1,2,5-trihydroxy-4-oxocyclohex-2-en-1-yl)-4H-chromen-4-one
SMILES: OC1(CC(O)C(=O)C=C1O)C=2C(=O)C=3C(OC2)=CC(O)=C(OC)C3
Compound: Pilosanol B
SMILES: O1[C@@H]([C@@H](O)CC2=C1C(CC3=C(O)C(=C(OC)C(=C3O)C)C(=O)C(C)C)=C(O)C=C2O)C4=CC(O)=C(O)C=C4
Compound: 1-(2-methoxy-6Z-tetradecenyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 18:1(13Z)(17Me)
SMILES: OC(=O)CCCCCCCCCCC/C=C\CCC(C)C
Compound: PE(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: 18-bromo-octadecanoic acid
SMILES: BrCCCCCCCCCCCCCCCCCC(O)=O
Compound: 3,7,12-Trioxochola-1,4-dien-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3=O)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol
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@@H](O)[C@@H](O)CC4)[H])C)[H])C)[H]
Compound: PI(14:1(9Z)/17:2(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\CCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)=O
Compound: PA(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)(O)(O)=O
Compound: Floionic acid
SMILES: OC(C(O)CCCCCCCC(O)=O)CCCCCCCC(O)=O
Compound: Quercetin 3-(2''-p-coumarylglucoside)
SMILES: O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO
Compound: 10,11-Epoxy-7Z-hexadecenoic acid
SMILES: O1C(C1C/C=C\CCCCCC(O)=O)CCCCC
Compound: Randilongin
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)/C=C/C1=CC=C(O)C=C1
Compound: PE(O-20:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PG(O-16:0/18:3(9Z,12Z,15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 5beta-Cholestane-2beta,3alpha,7alpha,12alpha,26-pentol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(CO)C)C)[H])[H])C
Compound: PGP(16:0/18:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: PG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid
SMILES: O(C1=CC=C(/C(=C(\CC)/C2=CC=CC=C2)/C3=CC=CC=C3)C=C1)CC(O)=O
Compound: {2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl}oxidanesulfonic acid
SMILES: S(OC1C(OCC(O)C1O)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)(O)(=O)=O
Compound: GlcCer(d14:1(4E)/24:1(15Z)(2OH))
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)C(O)CCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)CO
Compound: 2-Octylglycerol
SMILES: O(CCCCCCCC)C(CO)CO
Compound: PE(P-18:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5-methyl-tetradecanedioic acid
SMILES: OC(=O)CCCC(CCCCCCCCC(O)=O)C
Compound: Gluten exorphin A5
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3
Compound: PC(21:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: OHODA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: Dalmaisione D
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=CC=CC2)/C=C/3\OC=4C(C3=O)=CC=CC4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: 5E,7E-dodecadienoic acid
SMILES: OC(=O)CCC\C=C\C=C\CCCC
Compound: Cer(d18:0/23:0)
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC)CO
Compound: Lonchocarpan
SMILES: O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=C(OC)C(O)=CC3OC
Compound: Cer(m18:1(4E)/26:0)
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C)\C=C\CCCCCCCCCCCCC
Compound: PG-PS
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(22:2(13Z,16Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: Peonidin 3-(6''-p-coumarylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: Conicasterol B
SMILES: O[C@@H]1C([C@]2([C@@](C=3C(C=4[C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)=CC2)(CC1)C)[H])=C
Compound: Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]
SMILES: O1C([C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C(OC)=C(O)C4OC)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)CO
Compound: 6Z,9Z-Heneicosadien-11R-ol
SMILES: O[C@H](CCCCCCCCCC)/C=C\C/C=C\CCCCC
Compound: 3-O-(Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@@H](O[C@@H]5OC([C@H](O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)[C@H](O)C5O)CO)CC4)[H])C)(CC2=O)[H])[H])(C1)[H])C)CC)[C@@]7(OC[C@@H](CC7)C)C
Compound: Artonol D
SMILES: O1C2=C(CC(C3=C2C(=O)C4=C(OC(C=C4)(C)C)C3=O)C(C)=C)C(=O)C5=C1C6=C(OC(C=C6)(C)C)C=C5O
Compound: N-arachidonoyl vanillylamine
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PI(13:0/18:3(9Z,12Z,15Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: PE(14:1(9Z)/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)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: 2S-hydroxy-3-(10Z-tetradecenoyloxy)-propanoic acid
SMILES: O(C(=O)CCCCCCCC/C=C\CCC)C[C@H](O)C(O)=O
Compound: Ikarisoside B
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(O[C@@H]1O[C@@H]([C@@H](O)C(O)C1O)CO)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: Glabrin D
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N3[C@@](CCC3)(C(=O)N[C@H](C(=O)N4[C@]1(CCC4)[H])CCC(O)=O)[H])CC5=CC=C(O)C=C5)[H]
Compound: PA(P-18:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 7,8,3',4'-Tetramethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone
SMILES: O1C(C=CC2=C1C3=C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)C(OC)=C2OC)(C)C
Compound: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine
SMILES: S(O)(=O)(=O)CCNC(=O)[C@@H](CCC[C@H](C1[C@@]2(C(C3C([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)C[C@@H]2O)CC1)C)C)C
Compound: PG(21:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid
SMILES: O=C(NC(C1=CC=CC=C1)C#N)CC(O)=O
Compound: Type III cyanolipid 18:3 ester
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C/C(/C)=C/C#N
Compound: 6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate
SMILES: S(OC=1C=C2OC(C3=CC(OC)=C(OS(O)(=O)=O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O
Compound: (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC[C@@H](C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)C[C@H]4O)[H])C)[H])C)[H])[H]
Compound: Kudzusaponin SA4
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OCC(O)C(O)C6O)C(O)C(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O
Compound: Isounonal
SMILES: O1C=2C(=C(O)C(=C(O)C2C=O)C)C(=O)C=C1C3=CC=CC=C3
Compound: Schidigerasaponin B1
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]7OC[C@@H](O)[C@H](O)[C@H]7O)[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]([C@]19OCC(CC9)=C)C)[H])[H]
Compound: PKODiA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: N-(3-hydroxy-dodecanoyl)-homoserine lactone
SMILES: OC(CCCCCCCCC)CC(=O)N[C@H]1CCOC1=O
Compound: Betavulgaroside II
SMILES: O([C@@H]1C(C2[C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)(C)C)[C@@H]6O[C@@H]([C@]7(O[C@](O)(C(O[C@@]7([C@H]6O)[H])OCC(O)=O)C(O)=O)[H])C(O)=O
Compound: SR 1001
SMILES: S(=O)(=O)(NC1=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C1)C=2SC(=NC2C)NC(=O)C
Compound: Kushenol B
SMILES: O1C2=C(CC(CC=C(C)C)C(C)=C)C(O)=C(C(O)=C2C(=O)CC1C3=C(O)C=C(O)C=C3)CC=C(C)C
Compound: 1,3-(8R,9R-epoxy-octadec-13Z,15Z-dien-4,6-diynoyl)-2-(13E-octadecen-9,11-diynoyl)-sn-glycerol
SMILES: O1[C@@H]([C@H]1C#CC#CCCC(O[C@@H](OC(=O)CCCCCCCC#CC#C\C=C\CCCC)COC(=O)CCC#CC#C[C@H]2O[C@@H]2CCC/C=C\C=C/CC)=O)CCC\C=C/C=C\CC
Compound: PA(10:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC)(O)(O)=O
Compound: 7,8-dichloro-hexadecanoic acid
SMILES: ClC(CCCCCCCC)C(Cl)CCCCCC(O)=O
Compound: 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)CC(O)=O
Compound: Apigenin 7-glucuronide-4'-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC=C(C=C2)C=3OC4=CC(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)COC(=O)CC(O)=O
Compound: PI(14:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: Type III cyanolipid 20:2 ester
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N
Compound: Herbacetin 8-(2'',3'',4''-triacetylxyloside)
SMILES: O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1
Compound: Petunidin 3-gentiotrioside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OCC2O[C@@H](OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C=5C=C(OC)C(O)=C(O)C5)C(O)C(O)[C@@H]2O)CO[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: PI(12:0/15:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: N-(3-hydroxyphenyl)-Arachidonoyl amide
SMILES: O=C(NC1=CC(O)=CC=C1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Phylloflavanine
SMILES: O1[C@@H]([C@@H](OC(=O)C[C@@H](O)CCC2=CC(O)=C(O)C=C2)CC3=C1C=4[C@H](CC(OC4C=C3O)=O)C5=CC(O)=C(O)C=C5)C6=CC(O)=C(O)C=C6
Compound: 6-bromo-heneicosa-5E,9Z-dienoic acid
SMILES: Br/C(/CC/C=C\CCCCCCCCCCC)=C/CCCC(O)=O
Compound: 13,17-Dimethyltritetracontane
SMILES: C(CCCC(CCCCCCCCCCCC)C)(CCCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: PS(20:4(5Z,8Z,11Z,14Z)/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PON-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: Campestanyl-16:0
SMILES: O([C@@H]1C[C@]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)[H])C(=O)CCCCCCCCCCCCCCC
Compound: PA(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C(OC3OC(C(O)C(O)C3O)C)=C(C4OC(C(O)C(O)C4O)CO)C=5OC(=CC(=O)C5C2OC6OC(C(O)C(O)C6O)C(O)=O)C7=CC(O)=C(O)C=C7
Compound: 7-Acetoxy-2E,4E,6E-tetradecatrienoic acid
SMILES: O(/C(/CCCCCCC)=C\C=C\C=C\C(O)=O)C(=O)C
Compound: PA(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: JP83
SMILES: O(C(=O)NCCCCCCC1=CC=CC=C1)C=2C=C(C3=CC(=CC=C3)C(=O)N)C=CC2
Compound: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)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: PC(15:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: 1,3-(8R,9R-epoxy-octadec-13Z,15Z-dien-4,6-diynoyl)-2-(stearoyl)-sn-glycerol
SMILES: O1[C@@H]([C@H]1C#CC#CCCC(O[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC#CC#C[C@H]2O[C@@H]2CCC\C=C/C=C\CC)=O)CCC/C=C\C=C/CC
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: alpha-Doradexanthin/ (3S,3'S,6'R)-4-Ketolutein
SMILES: O[C@H]1CC([C@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@H](O)C(=O)C2C)(C)C)/C)/C)(C)C
Compound: Physalolactone C
SMILES: ClC1C2(O)C(C3C(C=4C(C(O)(CC4)C(O)(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)C1)(C)C(=O)C=CC2O
Compound: TG(18:1(9Z)/20:0/20:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: PE-Cer(d14:1(4E)/20:0(2OH))
SMILES: P(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC)(OCCN)(O)=O
Compound: Tamarixetin 3-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(OC)C=C3)(O)(=O)=O
Compound: 11,12,15-trihydroxy palmitic acid
SMILES: OC(CC(O)CCC(O)C)CCCCCCCCC(O)=O
Compound: 5-Oxoavermectin ''2a'' aglycone
SMILES: O1[C@]2(O[C@]3(C[C@](OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H]([C@H](O)C(=CC3)C)C)(C(=O)C(=C4)C)[H])[H])(C2)[H])[H])C[C@H](O)[C@@H]([C@H]1C(CC)C)C
Compound: 4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone
SMILES: O(C=1C(=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C1C)C)C
Compound: Hydroxyphthioceranic acid (C48)
SMILES: OC([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C)C(O)=O)C)C)C)C)C)C)C)C)C)CCCCCCCCCCCCCCCCC
Compound: Malyngamide K
SMILES: Cl/C=C(\C=1C(=O)CCCC1)/CNC(=O)CC\C=C\C[C@@H](OC)CCCCCCC
Compound: 6-Hydroxymethyletoricoxib
SMILES: ClC1=CC(C2=CC=C(S(=O)(=O)C)C=C2)=C(N=C1)C=3C=CC(=NC3)CO
Compound: Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
SMILES: S(O[C@H]1[C@H](O)C(OS(O)(=O)=O)[C@@H](OC1C(O)=O)OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)(O)(=O)=O
Compound: 11Z-Hexadecen-7,9-diynoic acid
SMILES: OC(=O)CCCCCC#CC#C/C=C\CCCC
Compound: CAY10654
SMILES: ClC1=CC(NC(=O)CC(=O)NCCCCCCCC)=C(O)C=C1
Compound: 8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid
SMILES: ClC(C(O)C/C=C\C/C=C\CC)/C=C\C(O)C/C=C\CCCC(O)=O
Compound: TG(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Kaempferol 3-rhamnosyl-(1->2)-[xylosyl-(1->3)-rhamnosyl-(1->6)-galactoside]
SMILES: O1C([C@H](O)[C@H](O)C(O[C@@H]2OC([C@H](O)C(O)[C@@H]2O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O[C@@H]7OC[C@@H](O)[C@H](O)C7O)[C@@H]6O)C
Compound: Dormatinone
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)C(=O)CC[C@@H](CO)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: Anabsinthin
SMILES: O1[C@@]2([C@]34[C@@]([C@@]([C@]5([C@@]3(C(=C6[C@@]5([C@@](O)(CC[C@@]7([C@@]6(OC(=O)[C@H]7C)[H])[H])C)[H])C)[H])[H])(C2)[H])([C@@]1(CC[C@@]8([C@@]4(OC(=O)[C@H]8C)[H])[H])C)[H])C
Compound: 5-Acetoxy-tetradeca-2E,4E,6E-trienoic acid
SMILES: O(\C(\C=C\CCCCCCC)=C/C=C/C(O)=O)C(=O)C
Compound: BM 567
SMILES: S(=O)(=O)(NC(=O)NCCCCC)C1=C(NC2CCCCC2)C=CC([N+]([O-])=O)=C1
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp
SMILES: OC1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O[C@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO
Compound: Fucoxanthinol 3-myristoleate
SMILES: [C@@]12(C(C[C@@H](C[C@]1(O2)C)OC(=O)CCCCCCC/C=C\CCCC)(C)C)CC(/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=[C@]=C3C(C[C@@H](C[C@@]3(C)O)O)(C)C)\C)\C)/C)/C)=O
Compound: Fucoxanthinol 3-myristate
SMILES: [C@@]12(C(C[C@@H](C[C@]1(O2)C)OC(=O)CCCCCCCCCCCCC)(C)C)CC(/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=[C@]=C3C(C[C@@H](C[C@@]3(C)O)O)(C)C)\C)\C)/C)/C)=O
Compound: (2-nitrophenyl)acetic acid
SMILES: OC(=O)CC1=C(C=CC=C1)[N+]([O-])=O
Compound: PROXYL
SMILES: N1([O])C(CCC1(C)C)(C)C
Compound: 3-cyano-PROXYL
SMILES: N1([O])C(C(CC1(C)C)C#N)(C)C
Compound: 3-carboxy-PROXYL
SMILES: N1([O])C(C(CC1(C)C)C(=O)O)(C)C
Compound: 3-(aminomethyl)-PROXYL
SMILES: N1([O])C(C(CC1(C)C)CN)(C)C
Compound: 3-(2-iodacetamido)-PROXYL
SMILES: N1([O])C(C(CC1(C)C)NC(CI)=O)(C)C
Compound: 3-carbamoyl-PROXYL
SMILES: N1([O])C(C(CC1(C)C)C(=O)N)(C)C
Compound: 3-maleimido-PROXYL
SMILES: N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C
Compound: 3-[2-(2-bromoacetamido)acetamide]-PROXYL
SMILES: N1([O])C(C(CC1(C)C)NC(CNC(CBr)=O)=O)(C)C
Compound: benzamidine(1+)
SMILES: C1=CC=CC(C(N)=[NH2+])=C1
Compound: baclofen zwitterion
SMILES: C=1C(=CC=C(C1)C(CC(=O)[O-])C[NH3+])Cl
Compound: cyanopindolol(1+)
SMILES: N1C(=CC2=C1C=CC=C2OCC(C[NH2+]C(C)(C)C)O)C#N
Compound: clofedanol(1+)
SMILES: C(CC[NH+](C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2
Compound: tacrine(1+)
SMILES: C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N
Compound: (Z)-glucobrassicin(1-)
SMILES: [C@H]1(S/C(=N\OS([O-])(=O)=O)/CC=2C3=CC=CC=C3NC2)[C@H](O)[C@H]([C@@H]([C@H](O1)CO)O)O
Compound: (Z)-2-(indol-3-yl)-1-thioacetohydroximate
SMILES: C1(=CNC2=C1C=CC=C2)C\C(=N\O)\[S-]
Compound: 2-(4-hydroxyphenyl)ethanol
SMILES: OCCC1=CC=C(O)C=C1
Compound: (S)-mevalonate
SMILES: C[C@](O)(CCO)CC([O-])=O
Compound: (2E,5Z,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-)
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: quercetin 4'-O-beta-D-glucopyranoside(1-)
SMILES: C12=C(OC(=C(C1=O)O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-]
Compound: luteolin 4'-O-beta-D-glucoside(1-)
SMILES: C12=C(OC(=CC1=O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-]
Compound: Val-boroPro(1+)
SMILES: B(O)(O)[C@H]1N(CCC1)C([C@H](C(C)C)[NH3+])=O
Compound: CP-96345(1+)
SMILES: N12CCC([C@@H]([C@@H]1C(C3=CC=CC=C3)C4=CC=CC=C4)[NH2+]CC5=C(C=CC=C5)OC)CC2
Compound: Methanephosphonothioic acid
SMILES: S=P(O)(O)C
Compound: 1,3-dihydroxypyridine
SMILES: ON1CC(O)=CC=C1
Compound: Alloxanoic acid
SMILES: O=C1N(C(=O)NC(=O)C1=O)C(O)=O
Compound: 2,3-dihydro-8-methoxyfuro(2,3-b)quinoline
SMILES: O1CCC2=C1N=C3C(=C2)C=CC=C3OC
Compound: Ethyl beta-d-galactofuranoside
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@@H]1OCC)([C@H](O)CO)[H]
Compound: 7-(1-methylethyl)-5-oxo-2-amino-5h-chromeno[2,3-b]pyridine-3-carboxylate
SMILES: O1C2=C(C=C(C(C)C)C=C2)C(=O)C=3C1=NC(N)=C(C3)C([O-])=O
Compound: Psicopyranose
SMILES: O1C(O)([C@H](O)[C@H](O)[C@H](O)C1)CO
Compound: 2,4-dihydroxy-pentanedioic acid
SMILES: OC(CC(O)C(O)=O)C(O)=O
Compound: 5-tert-butyl-1h-indole-2,3-dione
SMILES: O=C1C=2C=C(C(C)(C)C)C=CC2NC1=O
Compound: 2-amino[1,3]thiazolo[4,5-d]pyrimidine-5,7-diol
SMILES: S1C2=C(NC(=O)NC2=O)N=C1N
Compound: 4'-(salicylideneamino)acetanilide
SMILES: OC=1C(\C=N\C2=CC=C(NC(=O)C)C=C2)=CC=CC1
Compound: 2-aminoethyl methacrylate
SMILES: O(CCN)C(=O)C(C)=C
Compound: 1-deoxy-1-(4-morpholinyl)-alpha-d-fructopyranose
SMILES: O1[C@](O)([C@@H](O)[C@H](O)[C@H](O)C1)CN2CCOCC2
Compound: 1,3-diphosphoglycerol
SMILES: P(OCC(O)COP(O)(O)=O)(O)(O)=O
Compound: Diethyl 2-(2-furyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
SMILES: OC1(C(C(C(C(=O)C1)C(OCC)=O)C=2OC=CC2)C(OCC)=O)C
Compound: Conicasterol D
SMILES: O[C@@]12[C@@]3([C@@](CCC1=C4[C@@]([C@](C[C@H]4O)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC2)C)(C([C@@H](O)CC3)=C)[H])C
Compound: 6(5h)-benzo[c]phenanthridinone, 11,12-dihydro-
SMILES: O=C1NC2=C(CCC=3C2=CC=CC3)C=4C1=CC=CC4
Compound: 16Z-pentacosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC
Compound: tetracosatetraenoic acid n-6
SMILES: OC(=O)\C=C\C=C\C=C\C=C\CCCCCCCCCCCCCCC
Compound: CPA(16:0)
SMILES: P1(O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO1)(O)=O
Compound: 6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol
SMILES: O([C@@H]1[C@@H]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@]([C@@H](O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C3)(C[C@@H](O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)CC)[C@@]6(OC[C@@H](CC6O)C)C
Compound: 12-[3]-ladderane-dodecanoic acid
SMILES: OC(=O)CCCCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1
Compound: (1R,2R)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
SMILES: O=C1[C@@H]([C@@H](CC1)CCCCCCCC(O)=O)CCCCC
Compound: 3beta-Hydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: (1S,2S)-3-oxo-2-pentyl-cyclopentaneoctanoic acid
SMILES: O=C1[C@H]([C@H](CC1)CCCCCCCC(O)=O)CCCCC
Compound: 10-[3]-ladderane-decanoic acid
SMILES: OC(=O)CCCCCCCCCC1CC2C3C(C4C3CC4)C2CC1
Compound: 1alpha,3alpha-Dihydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC[C@@]2(C[C@H](O)C1)[H])[H])[H])C
Compound: (22E)-3alpha,7alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)/C=C/C(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 3alpha-Hydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Hipposterol
SMILES: O[C@@H]1[C@@]([C@@]2(\C(\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC2)C)[H])=C/CO)[H])(CC[C@H](O)C1)C
Compound: 24-ethyl-5alpha-cholest-25-en-3alpha,12alpha,16alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CCC(CC)C(C)=C)C)[H])[H])C
Compound: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-al
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC=O)C)[H])[H])C
Compound: 17:4(2E,4E,9E,11E)(8Me[R],10Me,15Me[R])
SMILES: OC(=O)\C=C\C=C\CC[C@H](\C=C(\C=C\CC[C@@H](CC)C)/C)C
Compound: astrogorgiadiol B
SMILES: O[C@H]1[C@H]([C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CC1)C)[H])CCC3=C(C=CC(O)=C3)C
Compound: 14-Methyl-8E-hexadecenal
SMILES: O=CCCCCCC\C=C\CCCCC(CC)C
Compound: 24:3(15Z,18Z,21Z)
SMILES: OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 5beta-Chol-2-en-24-oic Acid
SMILES: OC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(CC=CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: 5alpha-Cholestane-3alpha,7alpha,12alpha,24-tetrol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)C)C)[H])[H])C
Compound: PC(O-16:1(9E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCC/C=C/CCCCCC)([O-])=O
Compound: 16-heptadecynoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCC#C
Compound: 16:3(2E,10E,12E)(3Me,5Me[R],7My,15Me)
SMILES: OC(=O)\C=C(\C[C@@H](CC(CC\C=C\C=C\CC(C)C)=C)C)/C
Compound: (9R,13R)-10-oxo-11-phytoenoic acid
SMILES: O=C1[C@@H]([C@H](CCCCC)C=C1)CCCCCCCC(O)=O
Compound: 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3
SMILES: FC(F)(CC[C@H]([C@@]1([C@@]2(C(CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)C)[H])C)C(O)(CC)CC
Compound: 5,6-dihydroxy stearic acid
SMILES: OC(CCCCCCCCCCCC)C(O)CCCC(O)=O
Compound: 22:3(5Z,9Z,19Z)(13Me,17Me,21Me)
SMILES: OC(=O)CCC/C=C\CC/C=C\CCC(CCCC(C/C=C\C(C)C)C)C
Compound: 24-methylene-cholest-5-en-3beta,23S-diol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C[C@H](O)C(C(C)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 18Z-pentacosenoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCC
Compound: DG(12:0/20:3(8Z,11Z,14Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(13:0/18:3(9Z,12Z,15Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO
Compound: 3Z,9Z,15Z-docosatrienoic acid
SMILES: OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC
Compound: 5,7,2'-Trihydroxyflavone 7-glucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C=4C(O)=CC=CC4)C(O)=O
Compound: PC(18:1(15Z)/18:1(15Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CC)COC(=O)CCCCCCCCCCCCC/C=C\CC)([O-])=O
Compound: 11Z,14Z,17Z-Eicosatrienyl isobutyrate
SMILES: O(CCCCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)C(C)C
Compound: C-9,11,21-Trisnor-17-methyl-1alpha,25-dihydroxyvitamin D3
SMILES: OC(CCCC[C@@]1(C([C@@H](CC1)/C=C/C=C/2\C[C@@H](O)C[C@H](O)C2)(C)C)C)(C)C
Compound: DG(12:0/17:2(9Z,12Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO
Compound: 7-methyl-cis-8,9-Epoxy-tricosane
SMILES: O1C(C1CCCCCCCCCCCCC)C(CCCCCC)C
Compound: 12Z-heneicosenoic acid
SMILES: OC(=O)CCCCCCCCCC/C=C\CCCCCCCC
Compound: 1alpha,25-Dihydroxy-21-(3-hydroxy-3-methylbutyl)vitamin D(3)
SMILES: OC(CCCC([C@@H]1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)CCCC(O)(C)C)(C)C
Compound: PC(7:0/O-8:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OCCCCCCCC)COC(=O)CCCCCC)([O-])=O
Compound: 2-Hydroxy-24-keto-octacosanolide
SMILES: O1C(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1
Compound: 1alpha,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3
SMILES: OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)/C(/[C@H](O)C3)=C/CCOCOC)[H])C)[H])C)(C)C
Compound: 7alpha,12alpha,25-Trihydroxy-5beta-cholestan-3-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Compound: 7alpha,12alpha,25-Trihydroxycholest-4-en-3-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(C[C@H]3O)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C