MonarchInit/C3PO huggingface dataset:
Compound: estrone sodium sulfate
SMILES: [Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21
Compound: N-icosanoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: alpha-L-FucpNAc-(1->3)-D-FucpNAc
SMILES: C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-)
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C([O-])=O
Compound: N-docosanoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: Premarrubiin
SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]11CC[C@@]2(COC=C2)O1
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-)
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O
Compound: N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(2-hydroxytetracosanoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-L-lysinate(3-)
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-)
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O
Compound: (S)-diniconazole
SMILES: CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1
Compound: (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES: CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1
Compound: Prenalterol
SMILES: CC(C)NC[C@H](O)COc1ccc(O)cc1
Compound: diniconazole-M
SMILES: CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1
Compound: N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-)
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O
Compound: omega-hydroxy-15-methylpalmitate
SMILES: CC(CO)CCCCCCCCCCCCCC([O-])=O
Compound: omega-hydroxyphytanate
SMILES: CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
Compound: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILES: Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1
Compound: (S)-fenbuconazole
SMILES: Clc1ccc(CC[C@](Cn2cncn2)(C#N)c2ccccc2)cc1
Compound: (R)-fenbuconazole
SMILES: Clc1ccc(CC[C@@](Cn2cncn2)(C#N)c2ccccc2)cc1
Compound: fluquinconazole
SMILES: Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1
Compound: strobilurin B
SMILES: CO\C=C(/C(/C)=C\C=C\c1ccc(Cl)c(OC)c1)\C(=O)OC
Compound: sodium 3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucose-1-phosphate
SMILES: [Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN
Compound: 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN
Compound: Prenyl caffeate
SMILES: CC(C)=CCOC(=O)\C=C\c1ccc(O)c(O)c1
Compound: 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OCCCN
Compound: ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate
SMILES: CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: (R,R)-tubulozole
SMILES: CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: (S,S)-tubulozole
SMILES: CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: zaragozic acid C
SMILES: C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Compound: 15-hydroxypalmitic acid
SMILES: CC(O)CCCCCCCCCCCCCC(O)=O
Compound: 15-hydroxypalmitate
SMILES: CC(O)CCCCCCCCCCCCCC([O-])=O
Compound: 14-hydroxypalmitic acid
SMILES: CCC(O)CCCCCCCCCCCCC(O)=O
Compound: 14-hydroxypalmitate
SMILES: CCC(O)CCCCCCCCCCCCC([O-])=O
Compound: N-acetyl-D-muramoyl-L-alaninate
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O
Compound: N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O
Compound: diazaborine
SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=Cc2ccccc2B1O
Compound: dihydrocanadensolide
SMILES: CCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@H]12
Compound: N-succinimidyl N-methylcarbamate
SMILES: CNC(=O)ON1C(=O)CCC1=O
Compound: SDZ 90-215
SMILES: CC[C@H](C)[C@@H]1N(C)C(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C
Compound: (2E,6E,10E)-omega-hydroxyfarnesol
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO
Compound: (2E,6E,10E)-geranylgeranate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
Compound: omega-hydroxygeranylgeraniol
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
Compound: (2E,6E,10E,14E)-omega-hydroxygeranylgeranate
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
Compound: (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-)
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O
Compound: hygrolidin
SMILES: CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(O)=O)[C@@H](C)[C@@H](C)O1
Compound: NVP-BHS345
SMILES: Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cncnc1
Compound: 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: 7-hydroxyflavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
Compound: 3-methylpalmitoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCC(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: Prenylamine
SMILES: CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3
Compound: N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe
SMILES: COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)c(O)c(Cl)c1)c1cc(I)c(O)c(I)c1
Compound: (5beta)-bufadienolide
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 3-hydroxyaspartic acid
SMILES: NC(C(O)C(O)=O)C(O)=O
Compound: ethylenebis(dithiocarbamic acid)
SMILES: SC(=S)NCCNC(S)=S
Compound: 14-methylhexadecasphingosine
SMILES: CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: beta-D-glucosylsphingosine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole
SMILES: CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (R)-penconazole
SMILES: CCC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (S)-penconazole
SMILES: CCC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol
SMILES: C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1
Compound: (R)-simeconazole
SMILES: C[Si](C)(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1
Compound: (S)-simeconazole
SMILES: C[Si](C)(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1
Compound: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole
SMILES: FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (-)-Caaverine
SMILES: COc1cc2CCN[C@@H]3Cc4ccccc4-c(c1O)c23
Compound: (R)-tetraconazole
SMILES: FC(F)C(F)(F)OC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (S)-tetraconazole
SMILES: FC(F)C(F)(F)OC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
Compound: (R)-triadimefon
SMILES: CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1
Compound: (S)-triadimefon
SMILES: CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1
Compound: (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol
SMILES: CC1(C)CC\C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1
Compound: (R)-triticonazole
SMILES: CC1(C)CC\C(=C/c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1
Compound: (S)-triticonazole
SMILES: CC1(C)CC\C(=C/c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1
Compound: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILES: OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1
Compound: (S)-prothioconazole
SMILES: O[C@@](Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1
Compound: (R)-prothioconazole
SMILES: O[C@](Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1
Compound: 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILES: CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
Compound: (1R,2S)-diclocymet
SMILES: C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
Compound: N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(C)C(C)(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C#N
Compound: (R,R)-fenoxanil
SMILES: CC(C)[C@@](C)(NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C#N
Compound: (R,S)-fenoxanil
SMILES: CC(C)[C@](C)(NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C#N
Compound: (S,S)-fenoxanil
SMILES: CC(C)[C@](C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N
Compound: Pretazettine
SMILES: CO[C@H]1C[C@@H]2N(C)C[C@@H]3O[C@@H](O)c4cc5OCOc5cc4[C@@]23C=C1
Compound: (S,R)-fenoxanil
SMILES: CC(C)[C@@](C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N
Compound: 9(10)-EpOME(1-)
SMILES: CCCCC\C=C/CC1OC1CCCCCCCC([O-])=O
Compound: 14,15-EET(1-)
SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 8,9-EET(1-)
SMILES: CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O
Compound: vernolate
SMILES: CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O
Compound: 9,10-DiHOME(1-)
SMILES: CCCCC\C=C/CC(O)C(O)CCCCCCCC([O-])=O
Compound: 12,13-DiHOME(1-)
SMILES: CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O
Compound: (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate
SMILES: CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: previtamin D3
SMILES: [H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C
Compound: (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate
SMILES: CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O
Compound: (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate
SMILES: CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O
Compound: fosetyl-Al
SMILES: [Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O
Compound: pyridoxatin
SMILES: C[C@H]1C[C@@H](C)[C@@H]([C@H](C1)C=C)c1c(O)ccn(O)c1=O
Compound: ravidomycin
SMILES: COc1cc(C=C)cc2c1c1cc(OC)c3c(O)ccc(C4O[C@H](C)[C@H](OC(C)=O)[C@@H]([C@H]4O)N(C)C)c3c1oc2=O
Compound: dihydroresveratrol-3-O-sulfate
SMILES: Oc1ccc(CCc2cc(O)cc(OS(O)(=O)=O)c2)cc1
Compound: dihydroresveratrol-3-O-beta-D-glucuronide
SMILES: O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3)c2)O[C@@H]([C@H]1O)C(O)=O
Compound: prilocaine
SMILES: CCCNC(C)C(=O)Nc1ccccc1C
Compound: resveratrol-3-O-sulfate
SMILES: Oc1ccc(\C=C\c2cc(O)cc(OS(O)(=O)=O)c2)cc1
Compound: 2-O-palmitoyl-alpha,alpha-trehalose
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2,3-dipalmitoyl-alpha,alpha-trehalose
SMILES: CCCCCCCCCCCCCCCC(=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]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
Compound: primaquine
SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1
Compound: trabectedin
SMILES: COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O
Compound: N-acetylisoleucine
SMILES: CCC(C)C(NC(C)=O)C(O)=O
Compound: trapoxin A
SMILES: O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1
Compound: ophthalmic acid
SMILES: CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: octyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
Compound: 4-fluorophenylalanine
SMILES: NC(Cc1ccc(F)cc1)C(O)=O
Compound: tridecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCC(=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: nonyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC
Compound: decyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
Compound: myristyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
Compound: arachidyl palmitate
SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Compound: stearyl palmitate
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Compound: tetradecanal
SMILES: CCCCCCCCCCCCCC=O
Compound: sodium arsenate
SMILES: [Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O
Compound: hexadecyl elaidate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCC
Compound: aminocandin
SMILES: CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)
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)OCCN)[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@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O
Compound: palmityl heptadecanoate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
Compound: palmityl laurate
SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
Compound: beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)
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)OCCN)[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@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O
Compound: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)
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)OCCN)[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@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O
Compound: 3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)
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)OCCN)[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@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O
Compound: 2-(acetylamino)-4-methylphenyl acetate
SMILES: CC(=O)Nc1cc(C)ccc1OC(C)=O
Compound: 6-(2-hydroxyethoxy)-6-oxohexanoic acid
SMILES: OCCOC(=O)CCCCC(O)=O
Compound: 6-(carboxymethoxy)hexanoic acid
SMILES: OC(=O)CCCCCOCC(O)=O
Compound: 2,5-dihydroxycinnamic acid methyl ester
SMILES: COC(=O)\C=C\c1cc(O)ccc1O
Compound: 1-O-all-trans-4-hydroxyretinoyl-beta-glucuronic acid
SMILES: C\C(\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 4-(beta-D-glucopyranuronosyloxy)retinoic acid
SMILES: C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C
Compound: 3-(benzyloxy)-3-oxopropanoic acid
SMILES: OC(=O)CC(=O)OCc1ccccc1
Compound: testosterone sulfate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS(O)(=O)=O
Compound: 2,6-dimethylheptanoyl carnitine
SMILES: CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 2-carboxypalmitoyl-CoA(5-)
SMILES: CCCCCCCCCCCCCCC(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: 2-carboxymyristoyl-CoA(5-)
SMILES: CCCCCCCCCCCCC(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: O-linoleyl-L-carnitine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 2-carboxylauroyl-CoA(5-)
SMILES: CCCCCCCCCCC(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: primetin
SMILES: Oc1ccc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: 3-hydroxyoctanoylcarnitine
SMILES: CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 2-methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide
SMILES: COCC(=O)NCCC(=O)N1CCCC1
Compound: Phe-Tyr-Asp
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid
SMILES: C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: Primidolol
SMILES: Cc1ccccc1OCC(O)CNCCn1cc(C)c(=O)[nH]c1=O
Compound: 4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide
SMILES: CC12CCC(C(CCC(O)=O)C1CCC2=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: antazoline
SMILES: C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1
Compound: triprolidine
SMILES: Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1
Compound: triprolidine(1+)
SMILES: Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\c1ccccn1
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z))
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: triprolidine hydrochloride (anh.)
SMILES: Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1
Compound: primidone
SMILES: CCC1(C(=O)NCNC1=O)c1ccccc1
Compound: globoside Gb4
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[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]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: primin
SMILES: C=1(C(C(=CC(C1)=O)OC)=O)CCCCC
Compound: (3R)-3,6-diammoniohexanoate(1+)
SMILES: [NH3+]CCC[C@@H]([NH3+])CC([O-])=O
Compound: Primulasaponin
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 1D-myo-inositol 5-phosphate(2-)
SMILES: O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: 1D-myo-inositol 2-phosphate(2-)
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O
Compound: 3beta-hydroxycholest-5-en-26-al
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: 3beta-hydroxycholest-5-en-26-oate
SMILES: C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: alpha-D-ribose 5-triphosphate
SMILES: O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: alpha-D-ribose 5-triphosphate(4-)
SMILES: O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 4-hydroxy-6-undecylpyran-2-one
SMILES: CCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: Prinomide
SMILES: Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1
Compound: 4-hydroxy-6-(2-oxotridecyl)pyran-2-one
SMILES: CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 1-octadecanoyl-2-(6Z,9Z,12Z,15Z,18Z-docosapentaenoyl)-sn-glycero-3- phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC
Compound: 1-octadecanoyl-2-(3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoyl)-sn-glycero-3-phosphoserine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: lauryl palmitoleate
SMILES: CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC
Compound: methyl palmitoleate
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->5)-alpha-Kdo
SMILES: OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-tetradecanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
Compound: 1-O-(alpha-D-galactopyranosyl)-N-dodecanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[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: Pristimerin
SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Compound: 1-O-(alpha-D-galactosyl)-N-decanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC
Compound: (2E,6E)-farnesoic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C(O)=O
Compound: didecanoylphosphatidic acid
SMILES: CCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCC
Compound: 1-stearoyl-2-arachidonoylphosphatidic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 4-hydroxy-6-pentadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-heptadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: pristinamycin IA
SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1
Compound: 4-hydroxy-6-nonadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(2-oxononadecyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
Compound: 12-HPE(8,10,14)TrE
SMILES: CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC(O)=O
Compound: 2-methylhexadecanoate
SMILES: CCCCCCCCCCCCCCC(C)C([O-])=O
Compound: 12-methyloctadecanoate
SMILES: CCCCCCC(C)CCCCCCCCCCC([O-])=O
Compound: 14-HPDHE
SMILES: CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: Pristinamycin IB
SMILES: CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1
Compound: 10-HPO(6,8,12)TrE
SMILES: CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC(O)=O
Compound: 12-methyloctadecanoyl-CoA(4-)
SMILES: CCCCCCC(C)CCCCCCCCCCC(=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-methylhexadecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCC(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-methylundecanoyl-CoA(4-)
SMILES: CCCCCCCCC(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: 3-methylundecanoate
SMILES: CCCCCCCCC(C)CC([O-])=O
Compound: 2-epi-5-epi-valiolone
SMILES: OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: pristinamycin IC
SMILES: CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)NC(=O)C1NC(=O)c1ncccc1O)c1ccccc1
Compound: D-galactaro-1,5-lactone
SMILES: O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O
Compound: D-glucaro-1,5-lactone
SMILES: O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O
Compound: teixobactin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
Compound: isomyristate
SMILES: CC(C)CCCCCCCCCCC([O-])=O
Compound: isomyristoyl-CoA(4-)
SMILES: CC(C)CCCCCCCCCCC(=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-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC(O)CC([O-])=O
Compound: 3-hydroxytetradecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCC(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: quinmerac
SMILES: Cc1cnc2c(C(O)=O)c(Cl)ccc2c1
Compound: 12-hydroxyoctadecanoate
SMILES: [O-]C(CCCCCCCCCCC(CCCCCC)O)=O
Compound: 12-hydroxyoctadecanoyl-CoA(4-)
SMILES: CCCCCCC(O)CCCCCCCCCCC(=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: 15-hydroxypentadecanoate
SMILES: OCCCCCCCCCCCCCCC([O-])=O
Compound: 15-hydroxypentadecanoyl-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)CCCCCCCCCCCCCCO
Compound: 5-formyl-2-furoic acid
SMILES: OC(=O)c1ccc(C=O)o1
Compound: 16-hydroxyhexadecanoyl-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)CCCCCCCCCCCCCCCO
Compound: ProPAM
SMILES: CN1C=CCC=C1\C=N\O
Compound: 5-(dihydroxymethyl)-2-furoic acid
SMILES: OC(O)c1ccc(o1)C(O)=O
Compound: furan-2,5-dicarboxylic acid
SMILES: OC(=O)c1ccc(o1)C(O)=O
Compound: 4-(phosphooxymethyl)-2-furancarboxaldehyde
SMILES: OP(O)(=O)OCc1coc(C=O)c1
Compound: 9-decenoyl-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)CCCCCCCC=C
Compound: gamma-glutamyltyramine
SMILES: N[C@@H](CCC(=O)NCCc1ccc(O)cc1)C(O)=O
Compound: (2R,3S)-2-methyl-3-propyloxirane
SMILES: CCC[C@@H]1O[C@@H]1C
Compound: [5-(aminomethyl)-3-furyl]methyl phosphate
SMILES: NCc1cc(COP(O)(O)=O)co1
Compound: (4E)-7-methyldec-4-ene
SMILES: CCC\C=C\CC(C)CCC
Compound: 11-nitro-1-undecene
SMILES: [O-][N+](=O)CCCCCCCCCC=C
Compound: Proacaciberin
SMILES: CC(=C)[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: 1-docosene
SMILES: CCCCCCCCCCCCCCCCCCCCC=C
Compound: 1-ethyl-2-propylcyclohexane
SMILES: CCCC1CCCCC1CC
Compound: 1-iodo-2-methylundecane
SMILES: CCCCCCCCCC(C)CI
Compound: 4,6,8-trimethyl-1-nonene
SMILES: CC(C)CC(C)CC(C)CC=C
Compound: 2-(4-methoxyphenyl)propan-2-ol
SMILES: COc1ccc(cc1)C(C)(C)O
Compound: (3E)-2,3,4-trimethylhex-3-enal
SMILES: CC\C(C)=C(/C)C(C)C=O
Compound: 2,3,5,8-tetramethyldecane
SMILES: CCC(C)CCC(C)CC(C)C(C)C
Compound: 2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
SMILES: CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C
Compound: 2,6,10,14-tetramethylheptadecane
SMILES: CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
Compound: Proacacipetalin
SMILES: CC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: 2,6,10,15-tetramethylheptadecane
SMILES: CCC(C)CCCCC(C)CCCC(C)CCCC(C)C
Compound: (3E)-2,6-dimethyloct-3-ene
SMILES: CCC(C)C\C=C\C(C)C
Compound: triethylene glycol monomethyl ether
SMILES: COCCOCCOCCO
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]
Compound: 2-butyl-1-octanol
SMILES: CCCCCCC(CO)CCCC
Compound: 2-methylbutan-2-amine
SMILES: CCC(C)(C)N
Compound: 3,5-dimethyloctane
SMILES: CCCC(C)CC(C)CC
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Compound: 3,7,11-trimethyldodecan-1-ol
SMILES: CC(C)CCCC(C)CCCC(C)CCO
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)
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](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)
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](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Compound: 3,7-dimethyl-3-octanol
SMILES: CCC(C)(O)CCCC(C)C
Compound: 3,8-dimethylundecane
SMILES: CCCC(C)CCCCC(C)CC
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 2,4-dimethylpentan-3-amine
SMILES: CC(C)C(N)C(C)C
Compound: 4-hydroxy-6-heptylpyran-2-one
SMILES: CCCCCCCc1cc(O)cc(=O)o1
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)
SMILES: CCCCCCCCCCCCCCCC(=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](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: pentan-3-amine
SMILES: CCC(N)CC
Compound: 4,6-dimethyldodecane
SMILES: CCCCCCC(C)CC(C)CCC
Compound: 4-methylundecane
SMILES: CCCCCCCC(C)CCC
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)
SMILES: CCCCCCCCCCCCCCCC(=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](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 5-methyldec-1-ene
SMILES: CCCCCC(C)CCC=C
Compound: 4-hydroxy-5-methyl-6-pentadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
Compound: N,N-dimethylacetamide
SMILES: CN(C)C(C)=O
Compound: 4-hydroxy-5-methyl-6-heptadecylpyran-2-one
SMILES: CCCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
Compound: methyl phenylglyoxalate
SMILES: COC(=O)C(=O)c1ccccc1
Compound: 3,6-anhydro-L-galactonic acid
SMILES: O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C(O)=O
Compound: D-prolinol
SMILES: OC[C@H]1CCCN1
Compound: iminoarginine
SMILES: NC(=N)NCCCC(=N)C(O)=O
Compound: probenecid
SMILES: CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
Compound: ethyl phenylglyoxylate
SMILES: CCOC(=O)C(=O)c1ccccc1
Compound: isobutyric acid anhydride
SMILES: CC(C)C(=O)OC(=O)C(C)C
Compound: isopropyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(C)C
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)
SMILES: CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
Compound: N(1)-isopropyl-2-methylpropan-1,2-diamine
SMILES: CC(C)NCC(C)(C)N
Compound: 1,2-ditetradecanoyl-sn-glycerol-3-phosphate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC
Compound: N-methylbutan-2-amine
SMILES: CCC(C)NC
Compound: (2S)-2-methylheptadecanoate
SMILES: CCCCCCCCCCCCCCC[C@H](C)C([O-])=O
Compound: probucol
SMILES: CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Compound: N-propylbenzamide
SMILES: CCCNC(=O)c1ccccc1
Compound: allyl octadecyl oxalate
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C
Compound: dodecamethylpentasiloxane
SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
Compound: (2,3-diphenylcyclopropyl)methyl phenyl sulfoxide
SMILES: O=S(CC1C(C1c1ccccc1)c1ccccc1)c1ccccc1
Compound: (E)-dodec-2-enoate
SMILES: C(CCCCCCCC)/C=C/C(=O)[O-]
Compound: trichloro(docosyl)silane
SMILES: CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
Compound: methyl phenyl(piperidin-2-yl)acetate
SMILES: COC(=O)C(C1CCCCN1)c1ccccc1
Compound: 2-methyltridecane
SMILES: CCCCCCCCCCCC(C)C
Compound: 1,1,3,3-tetramethylurea
SMILES: CN(C)C(=O)N(C)C
Compound: vinyl benzoate
SMILES: C=COC(=O)c1ccccc1
Compound: procainamide
SMILES: CCN(CC)CCNC(=O)c1ccc(N)cc1
Compound: 2,7,10-trimethyldodecane
SMILES: CCC(C)CCC(C)CCCCC(C)C
Compound: 2-isopropyl-5-methyl-1-heptanol
SMILES: CCC(C)CCC(CO)C(C)C
Compound: 2-methyl-1,3-thiazolidine-2-carboxamide
SMILES: CC1(NCCS1)C(N)=O
Compound: bis(2-methylundecan-2-yl) disulfide
SMILES: CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
Compound: tetradecan-2-ol
SMILES: CCCCCCCCCCCCC(C)O
Compound: 4,6-dimethylundecane
SMILES: CCCCCC(C)CC(C)CCC
Compound: 3-methoxy-3-methylhexane
SMILES: CCCC(C)(CC)OC
Compound: N-butylformamide
SMILES: CCCCNC=O
Compound: 2-isopropylaminoethylamine
SMILES: CC(C)NCCN
Compound: tetratetracontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: procainamide hydrochloride
SMILES: [H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1
Compound: 2-(4-methyl-1-piperazinyl)ethanamine
SMILES: CN1CCN(CCN)CC1
Compound: dimethyldithiocarbamate
SMILES: CN(C)C([S-])=S
Compound: propylene 1,2-bis(dithiocarbamic acid)
SMILES: CC(CNC(S)=S)NC(S)=S
Compound: propylene 1,2-bis(dithiocarbamate)
SMILES: CC(CNC([S-])=S)NC([S-])=S
Compound: 2-S-cysteinyl-DOPA
SMILES: N[C@@H](CSc1c(C[C@H](N)C(O)=O)ccc(O)c1O)C(O)=O
Compound: 2,5-S,S'-dicysteinyldopa
SMILES: N[C@@H](CSc1cc(C[C@H](N)C(O)=O)c(SC[C@H](N)C(O)=O)c(O)c1O)C(O)=O
Compound: 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]
Compound: procaine
SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1
Compound: 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
SMILES: NC(Cc1cc(O)c2N=C(CSc2c1)C(O)=O)C(O)=O
Compound: trilinoleoyl 2-monolysocardiolipin
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 2-carboxytetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(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: cholesteryl myristate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: 2-carboxyhexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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: (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)C([O-])=O
Compound: (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate
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-hydroxydotriacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)C([O-])=O
Compound: 1-monooctanoylglycerol
SMILES: CCCCCCCC(=O)OCC(O)CO
Compound: Procaine hydrochloride
SMILES: Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1
Compound: anticapsin zwitterion
SMILES: [NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O
Compound: bacilysin zwitterion
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O
Compound: dodecanoyl-AMP
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCCCC)=O)O)[C@@H](O)[C@H]3O
Compound: 2-hydroxyoctacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 2-hydroxytricosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: cholesteryl pentadecanoate
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: dapdiamide A zwitterion
SMILES: CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O)C([O-])=O
Compound: dapdiamide B zwitterion
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O)C([O-])=O
Compound: dapdiamide C zwitterion
SMILES: CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O)C([O-])=O
Compound: cholesteryl palmitoleate
SMILES: CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: 2-hydroxynervonate(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C([O-])=O
Compound: cholesteryl heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: torin 1
SMILES: CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Compound: (9Z)-heptadecenoic acid
SMILES: CCCCCCC\C=C/CCCCCCCC(O)=O
Compound: cholesteryl (9Z)-heptadecenoate
SMILES: CCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: N(3)-fumaroyl-(S)-2,3-diaminopropanoate
SMILES: [NH3+][C@@H](CNC(=O)\C=C\C([O-])=O)C([O-])=O
Compound: N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion
SMILES: NC(=O)\C=C\C(=O)NC[C@H]([NH3+])C([O-])=O
Compound: synthalin
SMILES: Cl.Cl.NC(=N)NCCCCCCCCCCNC(N)=N
Compound: 2-hydroxymyristate
SMILES: CCCCCCCCCCCCC(O)C([O-])=O
Compound: synthalin A
SMILES: NC(=N)NCCCCCCCCCCNC(N)=N
Compound: prochloraz
SMILES: CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
Compound: hydrazinocurcumin
SMILES: COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Compound: cholesteryl linolenate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: nogalaviketone(1-)
SMILES: COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c([O-])c2C(=O)C[C@]1(C)O
Compound: 6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole
SMILES: NC(Cc1cc(O)c2ncsc2c1)C(O)=O
Compound: 7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one
SMILES: NC(Cc1cc(O)c2NC(=O)CSc2c1)C(O)=O
Compound: methyl nogalonate(1-)
SMILES: COC(=O)Cc1cc2C(=O)c3cccc([O-])c3C(=O)c2c(O)c1C(=O)CC(C)=O
Compound: cholesteryl all-cis-icosa-8,11,14-trienoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC
Compound: 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2OC(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C2OC(=O)CCCCCCCCCCCCCCC)C(OS([O-])(=O)=O)C(O)C1O
Compound: prochlorperazine
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: cholesteryl behenate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC
Compound: (4R)-3,4-dihydro-4-hydroxyphenylpyruvate
SMILES: O[C@@H]1CC=C(CC(=O)C([O-])=O)C=C1
Compound: 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate
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]pyruvate
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]pyruvate
SMILES: O[C@@H]1CC[C@@H](CC(=O)C([O-])=O)[C@H]2O[C@@H]12
Compound: L-dihydroanticapsin zwitterion
SMILES: [NH3+][C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C([O-])=O
Compound: 3-hydroxy-2,4-dioxopentyl phosphate(2-)
SMILES: CC(=O)C(O)C(=O)COP([O-])([O-])=O
Compound: prochlorperazine maleate
SMILES: [H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: cetoniacytone A
SMILES: CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O
Compound: 5-epi-valiolone
SMILES: OC[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-epi-5-epi-valiolone 7-phosphate(2-)
SMILES: O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O
Compound: acarbose(1+)
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: cladoniamide A
SMILES: COc1c2-c3[nH]c4ccc(Cl)cc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccccc12
Compound: cladoniamide B
SMILES: COc1c2-c3[nH]c4ccc(Cl)cc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccc(Cl)cc12
Compound: cladoniamide C
SMILES: COc1c2-c3[nH]c4ccccc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccccc12
Compound: cladoniamide D
SMILES: CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n12
Compound: cladoniamide E
SMILES: CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3cc(Cl)ccc3n12
Compound: cladoniamide F
SMILES: CNC(=O)[C@]1(O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n2C1=O
Compound: N-tricosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: chitotriose
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)N)O)N)O
Compound: 3-ammonio-L-alanine(1+)
SMILES: [NH3+]C[C@H]([NH3+])C([O-])=O
Compound: N-(17Z-hexacosenoyl)sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: pentacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: 2-hydroxypentacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: chondramide A
SMILES: CO[C@H]1[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@@H](C)[C@@H](C)OC1=O)c1ccc(O)cc1
Compound: chondramide B
SMILES: CO[C@H]1[C@@H](NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@@H](C)[C@@H](C)OC1=O)c1ccc(O)cc1
Compound: chondramide C
SMILES: C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H]1C)c1ccc(O)cc1
Compound: chondramide D
SMILES: C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H]1C)c1ccc(O)cc1
Compound: 1-myristoyl-2-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
Compound: 1-myristoyl-2-palmitoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: (1s,4s)-prephenic acid
SMILES: O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
Compound: 1-myristoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-palmitoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: tetralinoleoyl cardiolipin
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: cleistanthin B
SMILES: COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC
Compound: cleistanthin C
SMILES: CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c4COC(=O)c4c(-c4ccc5OCOc5c4)c4cc(OC)c(OC)cc34)O[C@@H]2CO)[C@@H]1OC
Compound: cleistanthin D
SMILES: COC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](OC)[C@H]1OC
Compound: tetradecanoyl-AMP
SMILES: CCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: hexadecanoyl-AMP
SMILES: CCCCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: acetyltaurine
SMILES: C(CS(O)(=O)=O)NC(C)=O
Compound: cleistanthin E
SMILES: COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](Oc4c5COC(=O)c5c(-c5ccc6OCOc6c5)c5cc(OC)c(OC)cc45)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC
Compound: 1,2-di-palmitoleoyl-2-sn-glycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-palmitoleoyl-2-stearoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-palmitoleoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 3-demethylubiquinol-9
SMILES: COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: ubiquinol-9
SMILES: COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC
Compound: 9-PAHSA
SMILES: O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)O
Compound: 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC
Compound: 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC
Compound: 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O
Compound: 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 3-demethylubiquinol-7
SMILES: COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: ubiquinol-7
SMILES: COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC
Compound: 1-stearoyl-2-(8Z,11Z,14Z-icosa-8,11,14-trienoyl)-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 5'-GACCCCUG-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](CO)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]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)[C@H]2O)c(=O)n1
Compound: 1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-oleoyl-2-gondoyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 13(S)-HOTrE
SMILES: C(CCCC(O)=O)CCC/C=C\C=C\[C@H](C/C=C\CC)O
Compound: thromboxane B3
SMILES: CC\C=C/C[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O
Compound: (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid
SMILES: CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O