MonarchInit/C3PO huggingface dataset:
Compound: chloroorienticin B
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2
Compound: d(CG)12
SMILES: Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1
Compound: quercetin 3-O-beta-D-fucopyranoside
SMILES: C[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-O-palmitylglycerol
SMILES: CCCCCCCCCCCCCCCCOCC(O)CO
Compound: 1-O-palmityl-3-oleoylglycerol
SMILES: CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-O-palmityl-2-O-methyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC
Compound: 1-palmityl-2-methyl-3-oleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC
Compound: 1-oleoyl-2-palmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N,O-dioleoylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine
SMILES: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CO)NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O
Compound: Nodakenin
SMILES: CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
Compound: O-oleoylanandamide
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 2-oleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: nicotinic acid-adenine dinucleotide phosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-O-stearoyl-N-acetylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (2S,3R)-trans-caftaric acid
SMILES: O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)C(O)=O
Compound: 2-stearoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-O-palmitoyl-N-acetylsphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-O-arachidonoyl-N-acetylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(C)=O
Compound: 2'-phospho-cyclic ADP-ribose
SMILES: Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: (2S,3R)-cis-caftaric acid
SMILES: O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O
Compound: 2-linoleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphocholine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-O-linoleoyl-N-acetylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)NC(C)=O
Compound: 1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(C)=O
Compound: 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]
Compound: 6-O-(trans-4-coumaroyl)-beta-D-glucopyranose
SMILES: O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: nomilin
SMILES: [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]1(C)C(=O)C[C@]1([H])[C@]2(C)[C@H](CC(=O)OC1(C)C)OC(C)=O)C1=COC=C1
Compound: 2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]
Compound: 2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]
Compound: 6-O-(trans-4-coumaroyl)-alpha-D-glucopyranose
SMILES: O[C@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3-O-(cis-4-coumaroyl)-beta-D-glucopyranose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC(=O)\C=C/c2ccc(O)cc2)[C@@H]1O
Compound: 3-O-(trans-4-coumaroyl)-beta-D-glucopyranose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O
Compound: (2R,3S)-trans-coutaric acid
SMILES: O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O
Compound: (2R,3S)-cis-coutaric acid
SMILES: O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O
Compound: 1-O-{6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: phenyl 5-phosphono-alpha-D-ribofuranoside
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H](Oc2ccccc2)[C@@H]1O
Compound: (2E,6Z)-nona-2,6-dienal
SMILES: [H]C(=O)\C=C\CC\C=C/CC
Compound: 1-O-[6-O-(4-pyridylcarbamoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: (S)-laudanine
SMILES: COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: laudanine(1+)
SMILES: COc1ccc(CC2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: rac-laudanosoline
SMILES: COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: kaempferol 3-O-beta-D-galactoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O
Compound: (R)-laudanine
SMILES: COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O
Compound: 1-O-[6-O-(1-naphthylcarbamoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: nonacosan-10-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC
Compound: 2'-(5-phosphoribosyl)-5'-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 2'-[2-(5-phosphoribosyl)-5-phosphoribosyl]-5'-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 5'-AATTTAA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: 5'-AATTCAA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Compound: benoxaprofen
SMILES: CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1
Compound: (2R,3R)-cis-fertaric acid
SMILES: COc1cc(\C=C/C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O
Compound: (2R,3R)-trans-fertaric acid
SMILES: COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O
Compound: cis-ferulic acid
SMILES: COc1cc(\C=C/C(O)=O)ccc1O
Compound: (2S,3S)-cis-fertaric acid
SMILES: COc1cc(\C=C/C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O
Compound: bumadizone
SMILES: CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
Compound: nonacosan-10-one
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
Compound: (2S,3S)-trans-fertaric acid
SMILES: COc1cc(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O
Compound: tryptophan N-glucoside
SMILES: N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(O)=O
Compound: bumadizone calcium hemihydrate
SMILES: O.[Ca++].[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1
Compound: bumadizone calcium
SMILES: [Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1
Compound: bumadizone(1-)
SMILES: CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1
Compound: (+)-epicatechin
SMILES: O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
Compound: (+)-epicatechin-3-O-gallate
SMILES: Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Compound: cimicoxib
SMILES: COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O
Compound: dexketoprofen
SMILES: C[C@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Compound: nonacosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: difenpiramide
SMILES: C1=CC=CC(=N1)NC(CC=2C=CC(=CC2)C3=CC=CC=C3)=O
Compound: (-)-catechin-3-O-gallate
SMILES: Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Compound: (+)-catechin-3-O-gallate
SMILES: Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1
Compound: droxicam
SMILES: CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
Compound: firocoxib
SMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O
Compound: (+)-trans-epsilon-viniferin
SMILES: Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: flunixin
SMILES: Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
Compound: (-)-cis-epsilon-viniferin
SMILES: Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1
Compound: Nonactin
SMILES: C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
Compound: (2S,3R)-trans-epsilon-viniferin
SMILES: Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: (2S,3S)-trans-delta-viniferin
SMILES: Oc1ccc(cc1)[C@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1
Compound: (+)-cis-epsilon-viniferin
SMILES: Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1
Compound: (2R,3S)-trans-epsilon-viniferin
SMILES: Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: flunixin meglumine
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
Compound: (2R,3S)-cis-epsilon-viniferin
SMILES: Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1
Compound: (2S,3R)-cis-epsilon-viniferin
SMILES: Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1
Compound: (2R,3R)-trans-delta-viniferin
SMILES: Oc1ccc(cc1)[C@@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@H]1c1cc(O)cc(O)c1
Compound: (2R,3R)-cis-delta-viniferin
SMILES: Oc1ccc(\C=C/c2ccc3O[C@H]([C@@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: (2S,3S)-cis-delta-viniferin
SMILES: Oc1ccc(\C=C/c2ccc3O[C@@H]([C@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1
Compound: (R)-2-hydroxy-alpha-linolenate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O
Compound: (8Z,11Z,14Z)-heptadecatrienal
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC=O
Compound: (8Z,11Z,14Z)-heptadecatrienoate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
Compound: flunixin(1-)
SMILES: Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F
Compound: flunoxaprofen
SMILES: C[C@H](C(O)=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1
Compound: cis-piceid
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cis-3,5,3',4'-tetrahydroxystilbene
SMILES: Oc1cc(O)cc(c1)\C=C/c1ccc(O)c(O)c1
Compound: cis-astringin
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ibufenac
SMILES: CC(C)Cc1ccc(CC(O)=O)cc1
Compound: tetracenomycin F2(1-)
SMILES: CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC([O-])=O
Compound: ibuproxam
SMILES: CC(C)Cc1ccc(cc1)C(C)C(=O)NO
Compound: (R)-2-hydroperoxy-alpha-linolenate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O
Compound: indoprofen
SMILES: CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O
Compound: isoxicam
SMILES: CN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O
Compound: lonazolac
SMILES: OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Compound: lonazolac calcium
SMILES: [Ca++].[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1.[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Compound: lonazolac(1-)
SMILES: [O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1
Compound: loxoprofen
SMILES: CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1
Compound: pallidol
SMILES: Oc1ccc(cc1)[C@H]1[C@H]2[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c12
Compound: ferrous ammonium sulfate hexahydrate
SMILES: [NH4+].[NH4+].O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: ampelopsin B
SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc3C[C@@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@H]1c23
Compound: quadrangularin A
SMILES: Oc1ccc(\C=C2/[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c2)cc1
Compound: (E)-trans-miyabenol C
SMILES: Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)c2ccc(O)cc2)cc1
Compound: trans-diptoindonesin B
SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc([C@@H]3[C@H](Oc4ccc(\C=C\c5cc(O)cc(O)c5)cc34)c3ccc(O)cc3)c2[C@@H]1c1cc(O)cc(O)c1
Compound: sapienate
SMILES: CCCCCCCCC\C=C/CCCCC([O-])=O
Compound: loxoprofen sodium
SMILES: [Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1
Compound: loxoprofen(1-)
SMILES: CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1
Compound: clonixin
SMILES: Cc1c(Cl)cccc1Nc1ncccc1C(O)=O
Compound: clonixin lysine salt
SMILES: NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O
Compound: riboflavin cyclic 4',5'-phosphate(2-)
SMILES: Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C
Compound: clonixin(1-)
SMILES: Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O
Compound: (2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid
SMILES: C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Compound: mavacoxib
SMILES: NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Compound: sodium sulfide (anhydrous)
SMILES: [Na+].[Na+].[S--]
Compound: sodium sulfide nonahydrate
SMILES: O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S--]
Compound: norajmaline
SMILES: [H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]
Compound: 4-{bis[4-(dimethylamino)phenyl]methyl}phenol
SMILES: CN(C)c1ccc(cc1)C(c1ccc(O)cc1)c1ccc(cc1)N(C)C
Compound: tritylium
SMILES: c1ccc(cc1)[C+](c1ccccc1)c1ccccc1
Compound: triphenylmethane
SMILES: c1ccc(cc1)C(c1ccccc1)c1ccccc1
Compound: 4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)-malachite green cation
SMILES: CN(C)c1ccc(cc1)C(c1ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc1)=C1C=CC(C=C1)=[N+](C)C
Compound: dotriacontanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: tetratriacontanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (R)-2-hydroxyoctacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
Compound: (R)-2-hydroxyhexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
Compound: norathyriol
SMILES: Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O
Compound: omega-hydroxytriacontanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: omega-hydroxydotriacontanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILES: OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Compound: N-hexanoyldihydroceramide
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCC
Compound: (R)-ketorolac
SMILES: OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1
Compound: (S)-ketorolac
SMILES: OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1
Compound: ketorolac(1-)
SMILES: [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Compound: Norbixin
SMILES: CC(\C=C\C=C(C)\C=C\C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O
Compound: meclofenamic acid(1-)
SMILES: Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl
Compound: 2-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN
Compound: sodium meclofenamate monohydrate
SMILES: O.[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl
Compound: 2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN
Compound: (R)-2-hydroxy-alpha-linolenic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C(O)=O
Compound: (8Z,11Z,14Z)-heptadecatrienoic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
Compound: (R)-2-hydroperoxy-alpha-linolenic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C(O)=O
Compound: (20R)-protopanaxadiol
SMILES: CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: protopanaxadiol
SMILES: CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ferrous ammonium sulfate (anhydrous)
SMILES: [NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: sapienic acid
SMILES: CCCCCCCCC\C=C/CCCCC(O)=O
Compound: 4-hydroxy-5-methyl-2-methylenefuran-3-one
SMILES: CC1=C(O)C(=O)C(=C)O1
Compound: 2-methyl-5-methylenefuran-3,4-dione
SMILES: CC1OC(=C)C(=O)C1=O
Compound: 4-hydroxy-2,5-dimethylfuran-3-one
SMILES: CC1OC(C)=C(O)C1=O
Compound: 4-hydroxy-2,5-dimethylfuran-3-olate
SMILES: Cc1oc(C)c([O-])c1O
Compound: miroprofen
SMILES: CC(C(O)=O)c1ccc(cc1)-c1cn2ccccc2n1
Compound: nordihydroguaiaretic acid
SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Compound: mofebutazone
SMILES: CCCCC1C(=O)NN(C1=O)c1ccccc1
Compound: dTDP-4-dehydro-6-deoxy-alpha-D-gulose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: naproxcinod
SMILES: COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O
Compound: oxametacin
SMILES: COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)NO)C2=C1
Compound: oxyphenbutazone
SMILES: CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1
Compound: oxyphenbutazone hydrate
SMILES: O.CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1
Compound: Norerythrostachaldine
SMILES: CNCCOC(=O)\C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C
Compound: 1-chloropropan-2-ol
SMILES: CC(O)CCl
Compound: 1-nitropropane
SMILES: CCC[N+]([O-])=O
Compound: proglumetacin
SMILES: CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
Compound: (R)-proglumide
SMILES: CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1
Compound: (S)-proglumide
SMILES: CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1
Compound: robenacoxib
SMILES: CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(O)=O)c1
Compound: norethisterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
Compound: cyclohex-1-ene-1-carbonyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1
Compound: cyclohexane-1-carbonyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1
Compound: kaempferol 3-O-beta-D-xyloside(1-)
SMILES: O[C@@H]1CO[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: dodecanedioate(2-)
SMILES: [O-]C(=O)CCCCCCCCCCC([O-])=O
Compound: SC560
SMILES: COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Compound: dTDP-alpha-D-fucofuranose(2-)
SMILES: C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O
Compound: hexadecanedioate(2-)
SMILES: [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O
Compound: tepoxalin
SMILES: COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1
Compound: dehydrocoformycin(1+)
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O
Compound: 2''-O-acetyl-ADP-D-ribose
SMILES: CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O
Compound: norethisterone acetate
SMILES: CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C
Compound: dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-)
SMILES: C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1
Compound: tetradecanedioate(2-)
SMILES: [O-]C(CCCCCCCCCCCCC([O-])=O)=O
Compound: suberate(2-)
SMILES: [O-]C(=O)CCCCCCC([O-])=O
Compound: sebacate(2-)
SMILES: [O-]C(=O)CCCCCCCCC([O-])=O
Compound: 2-(4-cyclohexyl-1-naphthyl)propanoic acid
SMILES: CC(C(O)=O)c1ccc(C2CCCCC2)c2ccccc12
Compound: (R)-vedaprofen
SMILES: C1CCCCC1C2=CC=C(C3=C2C=CC=C3)[C@H](C(O)=O)C
Compound: (S)-vedaprofen
SMILES: C[C@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12
Compound: pentachloroethane
SMILES: ClC(Cl)C(Cl)(Cl)Cl
Compound: 2,6-diaminotoluene
SMILES: Cc1c(N)cccc1N
Compound: dTDP-4-dehydro-6-deoxy-alpha-D-gulose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: PhIP
SMILES: Cn1c(N)nc2ncc(cc12)-c1ccccc1
Compound: nonanoyl-CoA(4-)
SMILES: CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-nonenoyl-CoA(4-)
SMILES: CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: azadirone
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1
Compound: kaempferol 3-O-beta-D-xyloside
SMILES: O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: dTDP-alpha-D-fucofuranose
SMILES: C[C@@H](O)[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O
Compound: 1D-myo-inositol 3,5-bisphosphate(4-)
SMILES: O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O
Compound: beta-D-glucosyl-N-(dodecanoyl)sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC
Compound: 22-oxodocosanoate
SMILES: [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O
Compound: docosanedioate(2-)
SMILES: [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: algestone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O
Compound: beta-D-glucosyl-N-[(15Z)-tetracosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1D-myo-inositol 3,5-bisphosphate
SMILES: O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O
Compound: 22-hydroxydocosanoate
SMILES: OCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: 26-hydroxyhexacosanoate
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (+)-menthol
SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
Compound: tetradecanedioic acid
SMILES: OC(CCCCCCCCCCCCC(O)=O)=O
Compound: Norhyoscyamine
SMILES: OC[C@@H](C(=O)O[C@H]1CC2CCC(C1)N2)c1ccccc1
Compound: 26-oxohexacosanoate
SMILES: [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: hexacosanedioate(2-)
SMILES: [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: trans-2-nonenoyl-CoA
SMILES: CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: dodecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC([O-])=O
Compound: decanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC([O-])=O
Compound: octanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC([O-])=O
Compound: 22-oxodocosanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC=O
Compound: docosanedioic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: norlichexanthone
SMILES: Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12
Compound: trans-cinnamamide
SMILES: NC(=O)\C=C\c1ccccc1
Compound: cis-cinnamamide
SMILES: NC(=O)\C=C/c1ccccc1
Compound: 22-hydroxydocosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: matteucinol
SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1
Compound: N-nitrosopiperidine
SMILES: O=NN1CCCCC1
Compound: 26-hydroxyhexacosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: N-nitrosomorpholine
SMILES: O=NN1CCOCC1
Compound: adipoyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC([O-])=O
Compound: 3-methyl-4'-dimethylaminoazobenzene
SMILES: CN(C)c1ccc(cc1)\N=N\c1cccc(C)c1
Compound: Normorphine
SMILES: O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45
Compound: trans-2-octenedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCC([O-])=O
Compound: N-acetoxy-2-acetamidofluorene
SMILES: CC(=O)ON(C(C)=O)c1ccc-2c(Cc3ccccc-23)c1
Compound: 26-oxohexacosanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: (S)-3-hydroxyoctanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC([O-])=O
Compound: hexacosanedioic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 3-oxooctanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC([O-])=O
Compound: trimethyl(1-methylethoxy)silane
SMILES: CC(C)O[Si](C)(C)C
Compound: 5'-IGCm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: dodecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(O)=O
Compound: trans-2-dodecenedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCC([O-])=O
Compound: 3-aminopiperidine-2-one
SMILES: NC1CCCNC1=O
Compound: (S)-3-hydroxydodecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O
Compound: 4-acetylaminofluorene
SMILES: C=12C3=C(CC1C=CC=C2NC(=O)C)C=CC=C3
Compound: decanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(O)=O
Compound: 3-oxododecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O
Compound: trans-2-decenedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCC([O-])=O
Compound: (S)-3-hydroxydecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O
Compound: 3-oxodecanedioyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC([O-])=O
Compound: 2-hydroxychrysophanol
SMILES: Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O
Compound: cis-sinapic acid
SMILES: COc1cc(\C=C/C(O)=O)cc(OC)c1O
Compound: benzyl trimethylsilyl ether
SMILES: C[Si](C)(C)OCc1ccccc1
Compound: octanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(O)=O
Compound: 7-(trimethylsilyl)-2,6-bis[(trimethylsilyl)oxy]-7H-purine
SMILES: C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2n(cnc2n1)[Si](C)(C)C
Compound: 5'-CGCUUIGCm(1)IUGCGp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9ccc(N)nc9=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: 4'-(chloroacetyl)acetanilide
SMILES: CC(=O)Nc1ccc(cc1)C(=O)CCl
Compound: (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-tert-butyl-4-hydroxyanisole
SMILES: COc1ccc(O)cc1C(C)(C)C
Compound: 3-tert-butyl-4-hydroxyanisole
SMILES: COc1ccc(O)c(c1)C(C)(C)C
Compound: (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5'-AGIm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c(O)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: 5'-CUUIGCm(1)IUGCGp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5'-AICm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(O)ncnc34)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5'-IAGCm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)n5cnc6c(O)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: norswertianin
SMILES: Oc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O
Compound: 5'-IAAGCm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(O)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: 5'-IAAAGCm(1)IUp-3'
SMILES: Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7cnc8c(O)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O
Compound: 5'-CCTTTC-3
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)cc3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)cc3=O)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (R)-3-hydroxyicosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxystearoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxydocosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: dT15
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: (3R)-3-hydroxytetracosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxyhexacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: G12
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](CO)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O
Compound: norswertianolin
SMILES: OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: I11
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O
Compound: dG10
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1
Compound: (R)-3-hydroxyoctacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-octacosenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxytriacontanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-triacontenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: triacontanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z)-3-hydroxyicosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z)-icosadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z)-3-hydroxydocosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: Nortrachelogenin
SMILES: COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O
Compound: (2E,13Z)-docosadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z)-tetracosadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-nitro-p-phenylenediamine
SMILES: Nc1ccc(N)c(c1)[N+]([O-])=O
Compound: cis-diammine[bis(dGMP)]platinum
SMILES: Nc1nc2N(C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c2nc(N)[nH]c(=O)c12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: triammine(dGMP)platinum
SMILES: Nc1nc2N(C=[N](c2c(=O)[nH]1)[Pt](N)(N)N)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: N-nonyldeoxynojirimycin
SMILES: CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: nortriptyline
SMILES: CNCCC=C1c2ccccc2CCc2ccccc12
Compound: 5-(N,N-hexamethylene)amiloride
SMILES: NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
Compound: cis-diammine[d(pApG)]platinum
SMILES: Nc1nc2N3C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]4O[C@@H]3C[C@@H]4O)[C@@H](COP(O)(O)=O)O2)c2ncnc(N)c12
Compound: 5'-d(pApG)-3'
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c(N)ncnc23)O1
Compound: 5'-d(pGpG)-3'
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)O1
Compound: cis-diammine[d(pGpG)]platinum
SMILES: Nc1nc2N3C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]4C[C@H]3O[C@@H]4COP(O)(O)=O)O2)c2nc(N)[nH]c(=O)c12
Compound: (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z)-icosatrienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: Nortriptyline hydrochloride
SMILES: C1CC=2C(C(C=3C1=CC=CC3)=CCCNC)=CC=CC2.Cl
Compound: (11Z,14Z)-icosadienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: norwogonin
SMILES: Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1O
Compound: (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-octenedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCC(O)=O
Compound: (S)-3-hydroxyoctanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC(O)=O
Compound: 3-oxooctanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC(O)=O
Compound: trans-2-dodecenedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCC(O)=O
Compound: (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (S)-3-hydroxydodecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC(O)=O
Compound: (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12