MonarchInit/C3PO huggingface dataset:
Compound: N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: N-hexadecanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: N-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: Prosulfuron
SMILES: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
Compound: N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: prostaglandin D2 1-glyceryl ester
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O
Compound: gamma-caprolactone
SMILES: CCC1CCC(=O)O1
Compound: 15-deoxy-Delta(12,14)-prostaglandin J2(1-)
SMILES: CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O
Compound: 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 15-deoxy-Delta(12,14)-prostaglandin J2-2-glyceryl ester
SMILES: CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O
Compound: 4-hydroxy-3-methylbenzoic acid
SMILES: Cc1cc(ccc1O)C(O)=O
Compound: (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)C(O)=O
Compound: 1-octanoyl-sn-glycerol
SMILES: CCCCCCCC(=O)OC[C@@H](O)CO
Compound: 3-octanoyl-sn-glycerol
SMILES: CCCCCCCC(=O)OC[C@H](O)CO
Compound: (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)C(O)=O
Compound: (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)C(O)=O
Compound: Proteacin
SMILES: OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO
Compound: teicoplanin A2-2
SMILES: CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl
Compound: N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO
Compound: N-(icosanoyl)ethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCO
Compound: geranyl acetoacetate
SMILES: CC(=O)CC(=O)OC\C=C(/C)CCC=C(C)C
Compound: 3-dehydro-D-gluconate
SMILES: OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C([O-])=O
Compound: 3-dehydro-D-gluconic acid
SMILES: OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C(O)=O
Compound: spiramycin I
SMILES: CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C
Compound: N-dodecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
Compound: N-(tetradecanoyl)ethanolamine
SMILES: CCCCCCCCCCCCCC(=O)NCCO
Compound: N-(dodecanoyl)ethanolamine
SMILES: CCCCCCCCCCCC(=O)NCCO
Compound: potassium clavulanate
SMILES: [K+].OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O
Compound: amprolium
SMILES: [Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1
Compound: amprolium(1+)
SMILES: CCCc1ncc(C[n+]2ccccc2C)c(N)n1
Compound: (5Z)-icosenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC\C=C/CCCC(=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: 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid
SMILES: CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
Compound: (Kdo)2-lipid A 1-diphosphate(7-) (E. coli)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O
Compound: (S)-flumequine
SMILES: C[C@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O
Compound: (R)-flumequine
SMILES: C[C@@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O
Compound: (3E)-phycocyanobilin(2-)
SMILES: CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O
Compound: (3E)-phycoerythrobilin(2-)
SMILES: [H][C@]1(CC2=C(C)C(CCC([O-])=O)=C(N2)\C=C2/N=C(/C=C3\NC(=O)[C@H](C)\C\3=C/C)C(C)=C2CCC([O-])=O)NC(=O)C(C=C)=C1C
Compound: N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 17beta-hydroxyandrostan-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: N-(11Z)-icosenoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: N-(11Z)-icosenoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: N-(11Z)-icosenoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: phenyl sulfate
SMILES: [O-]S(=O)(=O)Oc1ccccc1
Compound: biocytinamide
SMILES: N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
Compound: N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-(octadecanoyl)ethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCO
Compound: N(1),N(8)-bis(sinapoyl)-spermidine
SMILES: COc1cc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Compound: N-(decanoyl)ethanolamine
SMILES: CCCCCCCCCC(=O)NCCO
Compound: N-(octanoyl)ethanolamine
SMILES: CCCCCCCC(=O)NCCO
Compound: N-(hexanoyl)ethanolamine
SMILES: CCCCCC(=O)NCCO
Compound: N-(butanoyl)ethanolamine
SMILES: CCCC(=O)NCCO
Compound: D-alloisoleucine zwitterion
SMILES: CC[C@H](C)[C@@H]([NH3+])C([O-])=O
Compound: 2-(3,4-dihydroxyphenyl)-2-oxoethyl thiocyanate
SMILES: Oc1ccc(cc1O)C(=O)CSC#N
Compound: beta-D-galacturonate
SMILES: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: beta-D-glucuronate
SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: (R)-ethylmalonyl-CoA(5-)
SMILES: CC[C@H](C([O-])=O)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: D-galactaro-1,4-lactone(1-)
SMILES: O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O
Compound: trimethylphenylammonium
SMILES: C[N+](C)(C)c1ccccc1
Compound: N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILES: COc1ccc(OC)c(c1)-c1cc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2n1
Compound: 3-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILES: COc1ccc(\C=C2\SC(=O)N(CN(C)C)C2=O)cc1
Compound: (5E)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one
SMILES: COc1ccc(\C=C2/C(=O)N(C(c3ccccc3)S2(=O)=O)c2ccccc2)cc1
Compound: [5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILES: CC1=NN(C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccccc2)C(O)(C1)C(F)(F)F
Compound: 4-hydroxy-1-isobutyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide
SMILES: CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O
Compound: 7-{2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl}-3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione
SMILES: Cn1c2nc(N3CCOCC3)n(CC(O)COc3cccc4ccccc34)c2c(=O)[nH]c1=O
Compound: 1-allyl-4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide
SMILES: Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12
Compound: 4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7-one
SMILES: O=c1n2CCc3cccc(c23)c2[nH]c3ccccc3c12
Compound: 1-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea
SMILES: CN1C(=O)N(C(NC(=O)Nc2ccc(Cl)cc2)C1(C)C)c1cccc(Cl)c1
Compound: 2-(3-isopropyloxyphenyl)-N-(pyridin-4-yl)quinoline-4-carboxamide
SMILES: C1=CC=C(C=C1C2=CC(=C3C(=N2)C=CC=C3)C(=O)NC=4C=CN=CC4)OC(C)C
Compound: UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O
Compound: dapdiamide A
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)\C=C\C(N)=O)C(O)=O
Compound: dapdiamide B
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)\C=C\C(N)=O)C(O)=O
Compound: dapdiamide C
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)\C=C\C(N)=O)C(O)=O
Compound: N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
Compound: D-glucaro-1,4-lactone(1-)
SMILES: O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O
Compound: dapdiamide E
SMILES: CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H]1O[C@H]1C(N)=O)C(O)=O
Compound: L-alloisoleucine zwitterion
SMILES: CC[C@@H](C)[C@H]([NH3+])C([O-])=O
Compound: 2-hydroxyoctacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: 2-hydroxynervonic acid
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)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)OC(=O)CCCCCCC
Compound: 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: (4R)-3,4-dihydro-4-hydroxyphenylpyruvic acid
SMILES: O[C@@H]1CC=C(CC(=O)C(O)=O)C=C1
Compound: 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
Compound: N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid
SMILES: N[C@@H](CNC(=O)\C=C\C(O)=O)C(O)=O
Compound: N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid
SMILES: N[C@@H](CNC(=O)\C=C\C(N)=O)C(O)=O
Compound: CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: CDP-1,2-diarachidonoyl-sn-glycerol(2-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: CDP-1,2-dilinoleoyl-sn-glycerol(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: CDP-1,2-dioleoyl-sn-glycerol(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid
SMILES: O[C@@H]1CC\C(=C/C(=O)C(O)=O)C=C1
Compound: (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid
SMILES: O[C@@H]1CC\C(=C/C(=O)C(O)=O)[C@H]2O[C@@H]12
Compound: 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid
SMILES: O[C@@H]1CC[C@@H](CC(=O)C(O)=O)[C@H]2O[C@@H]12
Compound: L-dihydroanticapsin
SMILES: N[C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C(O)=O
Compound: tetramethylsilane
SMILES: C[Si](C)(C)C
Compound: 3-(trimethylsilyl)propane-1-sulfonic acid
SMILES: C[Si](CCCS(O)(=O)=O)(C)C
Compound: sodium 3-(trimethylsilyl)propionate
SMILES: [Na+].C[Si](C)(C)CCC([O-])=O
Compound: ammonium bromide
SMILES: [NH4+].[Br-]
Compound: deuterated chloroform
SMILES: [2H]C(Cl)(Cl)Cl
Compound: 3-hydroxy-2,4-dioxopentyl phosphate
SMILES: CC(=O)C(O)C(=O)COP(O)(O)=O
Compound: 2-epi-5-epi-valiolone 7-phosphate
SMILES: O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP(O)(O)=O)[C@H]1O
Compound: dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@@H](CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 4-hydroxy-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide
SMILES: Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1
Compound: 4-hydroxy-1-isopentyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide
SMILES: CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O
Compound: 4-hydroxy-1-isobutyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide
SMILES: CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O
Compound: 1-allyl-4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide
SMILES: Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12
Compound: 1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILES: CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O
Compound: N-acetylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(C)=O
Compound: N-octanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC
Compound: 8-methoxypyrene-1,3,6-trisulfonic acid
SMILES: C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)(O)=O)S(=O)(O)=O)OC)S(=O)(O)=O
Compound: N-oleoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1,2-dilauroyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC
Compound: 8-methoxypyrene-1,3,6-trisulfonate
SMILES: C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O
Compound: sodium 8-methoxypyrene-1,3,6-trisulfonate
SMILES: C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O.[Na+].[Na+].[Na+]
Compound: 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
Compound: 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC
Compound: 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(O)(O)=O
Compound: 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: tiagabine(1+)
SMILES: Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C
Compound: tiagabine hydrochloride
SMILES: Cl.Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
Compound: 5'-AAGUCUCCACUCGAGUGUCCGAGCG-3' RNA fragment
SMILES: Nc1ccn([C@@H]2O[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](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](CO)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c(N)ncnc%24%25)O[C@H]([C@@H]%23O)n%23cnc%24c%23nc(N)[nH]c%24=O)O[C@H]([C@@H]%22O)n%22ccc(=O)[nH]c%22=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20ccc(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16ccc(N)nc%16=O)O[C@H]([C@@H]%15O)n%15ccc(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14ccc(N)nc%14=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H]2O)c(=O)n1
Compound: 5'-AAGUGCAGAAGCGGUCAACCCAGUC-3'
SMILES: Nc1ccn([C@@H]2O[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](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](COP(O)(=O)O[C@@H]%26[C@@H](CO)O[C@H]([C@@H]%26O)n%26cnc%27c(N)ncnc%26%27)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c%24nc(N)[nH]c%25=O)O[C@H]([C@@H]%23O)n%23ccc(=O)[nH]c%23=O)O[C@H]([C@@H]%22O)n%22cnc%23c%22nc(N)[nH]c%23=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20cnc%21c(N)ncnc%20%21)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c(N)ncnc%18%19)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15ccc(N)nc%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12ccc(=O)[nH]c%12=O)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8ccc(N)nc8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: 5'-UGGGAAGACA-3'
SMILES: Nc1ccn([C@@H]2O[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](CO)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=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)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1
Compound: 5'-AUGUAGAUUA-3'
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](CO)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[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]2O)n2cnc3c(N)ncnc23)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c(N)ncnc23)[C@H]1O
Compound: 5'-UAUGUACACUACA-3'
SMILES: Nc1ccn([C@@H]2O[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](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13ccc(=O)[nH]c%13=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(=O)[nH]c%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(N)nc5=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H]1NC=O
Compound: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-heptadecanoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 1-stearoyl-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: 3-dehydrocarnityl CoA(3-)
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)C[N+](C)(C)C
Compound: N,N,N-trimethylglycyl-CoA(3-)
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[N+](C)(C)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O
Compound: 1-palmitoyl-sn-glycero-3-phosphoglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO
Compound: 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Compound: 1-oleoyl-sn-glycero-3-phosphoglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO
Compound: sn-glycero-3-phosphoglycerol
SMILES: OCC(O)COP(O)(=O)OC[C@H](O)CO
Compound: mitomycin A
SMILES: COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O
Compound: 5-hydroxyectoine zwitterion
SMILES: CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O
Compound: (6S)-5,6,7,8-tetrahydropteroate
SMILES: Nc1nc2NC[C@H](CNc3ccc(cc3)C([O-])=O)Nc2c(=O)[nH]1
Compound: (Z)-hex-3-enoyl-CoA(4-)
SMILES: CC\C=C/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: mitomycin B
SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O
Compound: dTDP-beta-L-daunosamine(1-)
SMILES: C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: 7-demethylmitomycin B
SMILES: CN1[C@H]2CN3C4=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C(O)=C(C)C4=O
Compound: 7-demethylmitomycin A
SMILES: CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(O)=C(C)C1=O
Compound: N-isopropyl-L-glutamine zwitterion
SMILES: CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: N-(gamma-L-glutamyl)-L-alaninol zwitterion
SMILES: C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: (S)-2-aminopropan-1-ol(1+)
SMILES: C[C@H]([NH3+])CO
Compound: 3-phenylpropionitrile
SMILES: N#CCCc1ccccc1
Compound: 1,2-dipalmitoyl-3-palmitoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 11-deoxy-beta-rhodomycin zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O
Compound: 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 2'-MANT-GDP
SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O
Compound: glutamine hydroxamate zwitterion
SMILES: [NH3+][C@@H](CCC(=O)NO)C([O-])=O
Compound: 3'-MANT-GDP
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O
Compound: 1-arachidonoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: trans,trans-2,4-hexadienoyl-CoA
SMILES: C\C=C\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: trans-3-hexenoyl-CoA
SMILES: CC\C=C\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: (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\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: O-acryloyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
Compound: O-malonyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O
Compound: cobalt(II)-factor IV(6-)
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O
Compound: O-methylmalonyl-L-carnitine
SMILES: CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 4-hydroxy-6-(2-hydroxytridecyl)-pyran-2-one
SMILES: CCCCCCCCCCCC(O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(11-hydroxyheptadecyl)-pyran-2-one
SMILES: CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(15-hydroxypentadecyl)-pyran-2-one
SMILES: OCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(non-8-en-1-yl)-pyran-2-one
SMILES: Oc1cc(CCCCCCCC=C)oc(=O)c1
Compound: 4-hydroxy-6-(14-hydroxytetradecyl)-pyran-2-one
SMILES: OCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 6-(hexadecan-2-yl)-4-hydroxy-pyran-2-one
SMILES: CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(2-methyldecyl)-pyran-2-one
SMILES: CCCCCCCCC(C)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(11-methylheptadecyl)-pyran-2-one
SMILES: CCCCCCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(11-methyldodecyl)-pyran-2-one
SMILES: CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 3-(trimethylsilyl)propionate
SMILES: C[Si](C)(C)CCC([O-])=O
Compound: 3-(trimethylsilyl)propionic acid
SMILES: C[Si](C)(C)CCC(O)=O
Compound: chloroeremomycin(2+)
SMILES: C[NH2+][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)([NH3+])[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@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: epivancomycin(1+)
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[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@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: 4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one
SMILES: OCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one
SMILES: Oc1cc(CC(=O)CCCCCCCC=C)oc(=O)c1
Compound: 4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one
SMILES: OCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one
SMILES: CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one
SMILES: CC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol
SMILES: Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1
Compound: 3-methyl-2-indolate
SMILES: Cc1c([nH]c2ccccc12)C([O-])=O
Compound: Fe(CO)2(CN)
SMILES: N#C[Fe](C#[O])C#[O]
Compound: 2,6-dimethylheptanoyl-CoA
SMILES: CC(C)CCCC(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: 4-ethoxyaniline
SMILES: CCOc1ccc(N)cc1
Compound: (11Z)-18-hydroxyoctadecenoyl-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\C=C/CCCCCCO
Compound: GDP-alpha-D-mannuronic acid
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O
Compound: (9Z,12Z)-18-hydroxyoctadecadienoyl-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\C=C/C\C=C/CCCCCO
Compound: 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine
SMILES: NC[C@H](NC(=O)[C@@H]1O[C@H]1C(N)=O)C(O)=O
Compound: 7-hydroxylauric acid
SMILES: CCCCCC(O)CCCCCC(O)=O
Compound: 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+)
SMILES: [NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO
Compound: 2,4,7-trihydroxypteridine
SMILES: Oc1cnc2c(O)nc(O)nc2n1
Compound: 5'-ATGGACCAAAGAGTTTCAGGGA-3'
SMILES: CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[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]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)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=CC(N)=NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=C(C)C(=O)NC3=O)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C(N)N=CN=C34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)N3C=NC4=C(N)N=CN=C34)N3C=NC4=C3N=C(N)NC4=O)N3C=NC4=C3N=C(N)NC4=O)O2)C(=O)NC1=O
Compound: O-glutaconyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\CC(O)=O
Compound: O-tiglyl-L-carnitine
SMILES: C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: O-3-methylglutaryl-L-carnitine
SMILES: CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/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: O-pimelyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O
Compound: O-nonanoyl-L-carnitine
SMILES: CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 3-(methylthio)acryloyl-CoA
SMILES: CS\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: 3-hydroxy-3-(methylthio)propanoyl-CoA
SMILES: CSC(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: N(1),N(8)-bis(coumaroyl)spermidine
SMILES: Oc1ccc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2ccc(O)cc2)cc1
Compound: trans-4-coumaroyl-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\c1ccc(O)cc1
Compound: D-galactaro-1,4-lactone
SMILES: O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O
Compound: trans-4-hydroxy-L-proline betaine
SMILES: C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
Compound: cis-4-hydroxy-D-proline betaine
SMILES: C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O
Compound: N-succinyl-L-alpha-amino acid(2-)
SMILES: C[C@H](NC(=O)CCC([O-])=O)C([O-])=O
Compound: 4-hydroxy-3-methoxybenzene-1-sulfonic acid
SMILES: COc1cc(ccc1O)S(O)(=O)=O
Compound: (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate
SMILES: [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1
Compound: 4-hydroxy-3-methoxybenzene-1-sulfonate
SMILES: COc1cc(ccc1O)S([O-])(=O)=O
Compound: egualen
SMILES: CCc1cc(c2cc(cccc12)C(C)C)S(O)(=O)=O
Compound: egualen(1-)
SMILES: CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)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: 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)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: 9alpha-hydroxyandrost-4-en-3,17-dione
SMILES: C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O
Compound: 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O
Compound: 15-dehydroprostaglandin A1
SMILES: CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O
Compound: 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O
Compound: (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/CC\C=C\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: trans-3-cis-5-octadienoyl-CoA
SMILES: CC\C=C/C=C/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-imino-1,2,3,4-tetrahydroquinazolin-4-one
SMILES: N=c1[nH]c2ccccc2c(=O)[nH]1
Compound: (5Z)-icosenoyl-CoA
SMILES: CCCCCCCCCCCCCC\C=C/CCCC(=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: Ku-0063794
SMILES: COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1
Compound: 3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one
SMILES: Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O
Compound: 3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9-one
SMILES: Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O
Compound: 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate
SMILES: [H]C(=O)C(C)=C(O)C([H])=C(O)C([O-])=O
Compound: [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-)
SMILES: C[C@H](O)[C@@H](S)P([O-])([O-])=O
Compound: (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-)
SMILES: C[C@H](O)[C@@H](SC[C@H]([NH3+])C([O-])=O)P([O-])([O-])=O
Compound: (1S,2S)-1,2-dihydroxypropylphosphonate(1-)
SMILES: C[C@H](O)[C@@H](O)P(O)([O-])=O
Compound: glutathione S-sulfinate(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])=O)C(=O)NCC([O-])=O)C([O-])=O
Compound: 9-hydroperoxy-10E-octadecenoic acid
SMILES: CCCCCCC\C=C\C(CCCCCCCC(O)=O)OO
Compound: 10-hydroperoxy-8E-octadecenoic acid
SMILES: CCCCCCCCC(OO)\C=C\CCCCCCC(O)=O
Compound: 1-tuberculosinyladenosine(1+)
SMILES: C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\C[n+]1cnc2n(cnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum
SMILES: Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+]C2CCCCC2[NH2+]1
Compound: dexormaplatin
SMILES: Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@@H]2CCCC[C@H]2[NH2+]1
Compound: 1-(methylthio)ribulose 5-phosphate(2-)
SMILES: CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: N-heptanoyl-L-homoserine
SMILES: CCCCCCC(=O)N[C@@H](CCO)C(O)=O
Compound: (1S,2S)-ormaplatin
SMILES: Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@H]2CCCC[C@@H]2[NH2+]1
Compound: satraplatin
SMILES: CC(=O)O[Pt--]([NH3+])(Cl)(Cl)([NH2+]C1CCCCC1)OC(C)=O
Compound: JM335
SMILES: [NH3+][Pt--](O)(O)(Cl)(Cl)[NH2+]C1CCCCC1
Compound: triplatin tetranitrate
SMILES: [O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl
Compound: triplatin(4+)
SMILES: [NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl
Compound: 2-bromo-2-{[(4-methylphenyl)sulfonyl]methyl}-1-indanone
SMILES: Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O
Compound: neopikromycin
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: 2-bromo-1-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
SMILES: COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1
Compound: viridicatumtoxin
SMILES: COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C
Compound: 2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3-carboxylic acid
SMILES: OC(=O)C1NC(=O)c2ccccc2NC1=O
Compound: 4-amino-1-methylimidazole-5-carboselenoamide
SMILES: Cn1cnc(N)c1C(N)=[Se]
Compound: isoarginine
SMILES: NC(NCC[C@H](CC([O-])=O)[NH3+])=[NH2+]
Compound: picarbutrazox
SMILES: Cn1nnnc1\C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1
Compound: tolprocarb
SMILES: CC(C)[C@@H](CNC(=O)c1ccc(C)cc1)NC(=O)OCC(F)(F)F
Compound: (Kdo)2-lipid A 1-diphosphate (E. coli)
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O
Compound: (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
SMILES: CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O
Compound: (9S,10R)-dihydroxyoctadecanoic acid
SMILES: CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O
Compound: (R)-3-hydroxytetradecanoate
SMILES: CCCCCCCCCCC[C@@H](O)CC([O-])=O
Compound: (2R)-2-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC[C@@H](O)C([O-])=O
Compound: (2S)-2-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC[C@H](O)C([O-])=O
Compound: (9Z)-12-hydroxyoctadec-9-enoic acid
SMILES: CCCCCCC(O)C\C=C/CCCCCCCC(O)=O
Compound: cis-3-octenoyl-CoA(4-)
SMILES: CCCC\C=C/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: (9E)-12-hydroxyoctadec-9-enoic acid
SMILES: CCCCCCC(O)C\C=C\CCCCCCCC(O)=O
Compound: (6Z,9Z,11E)-octadecatrienoyl-CoA(4-)
SMILES: CCCCCC\C=C\C=C/C\C=C/CCCCC(=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: p-nitrophenyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: avilamycin A
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O
Compound: avilamycin A precursor
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O
Compound: (11E,13Z)-octadecadienoyl-CoA(4-)
SMILES: CCCC\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: (5Z,11E)-octadecadienoyl-CoA(4-)
SMILES: CCCCCC\C=C\CCCC\C=C/CCCC(=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,11E)-octadecadienoyl-CoA(4-)
SMILES: CCCCCC\C=C\CCC\C=C/CCCCC(=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: 1,2,3,4-tetrahydroquinoline-2,4-dione
SMILES: O=C1CC(=O)c2ccccc2N1
Compound: (3E)-nonenoyl-CoA(4-)
SMILES: CCCCC\C=C\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: (3E)-phycoerythrobilin
SMILES: C\C=C1/[C@@H](C)C(=O)N/C/1=C\C1=N\C(=C/c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C
Compound: N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 9,10-epoxyoctadecanoic acid
SMILES: CCCCCCCCC1OC1CCCCCCCC(O)=O
Compound: lixisenatide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: N,1-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(C)=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O
Compound: N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: N-octadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO
Compound: N-icosanoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO
Compound: N-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO
Compound: N-arachidonoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO