introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid.
IUPAC name: (7S,15E,17S,19Z)-7,8,17-trihydroxydocosa-9,11,13,15,19-pentaenoate
SMILES: CC/C=C\C[C@H](O)/C=C/C=CC=CC=CC(O)[C@@H](O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-7,9-11,15-16,19-21,23-25H,2,8,12-14,17-18H2,1H3,(H,26,27)/p-1/b6-4?,7-5?,9-3-,15-10+,16-11?/t19-,20?,21-/m0/s1
Topological polar surface area: 101.0
XLogP: 4.1
The molecule is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC).
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring2][=Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H36N2O17/c1-7(26)23-13-9(28)3-21(38,19(34)35)40-17(13)16(33)12(31)6-39-22(20(36)37)4-10(29)14(24-8(2)27)18(41-22)15(32)11(30)5-25/h9-18,25,28-33,38H,3-6H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1
Topological polar surface area: 322.0
XLogP: -5.9
The molecule is an O-acyl-D-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-L-carnitine.
IUPAC name: (3S)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CC(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1
Topological polar surface area: 104.0
XLogP: 0.1
The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide.
IUPAC name: 5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILES: N=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)s1
SELFIES: [N][=C][NH1][N][=C][Branch1][S][S][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][S][Ring1][=C]
InChI: InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
Topological polar surface area: 192.0
XLogP: 1.9
The molecule is a toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones and a tertiary alpha-hydroxy ketone. It is a conjugate base of a carminomycin(1+). It derives from a hydride of a tetracene.
IUPAC name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
SELFIES: [C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 197.0
XLogP: 1.5
The molecule is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic acid, a substituted aniline and an olefinic compound. It is a conjugate acid of a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.
IUPAC name: 2-[[4-[(4-amino-3-methylphenyl)-(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
SMILES: Cc1cc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccccc3)cc2)ccc1N
SELFIES: [C][C][=C][C][Branch2][Branch1][Ring2][C][=Branch2][Ring1][=N][=C][C][=C][C][=Branch2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][P][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring2][Branch1][N]
InChI: InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,34H,33H2,1H3,(H,36,37,38)
Topological polar surface area: 113.0
XLogP: 6.4
The molecule is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It derives from a butyric acid and a gamma-aminobutyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion.
IUPAC name: 4-(methylamino)butanoic acid
SMILES: CNCCCC(=O)O
SELFIES: [C][N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
Topological polar surface area: 49.3
XLogP: -2.6
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
IUPAC name: (3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is a dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-oxo-2H-pyran-4,6-dicarboxylic acid.
IUPAC name: 6-oxopyran-2,4-dicarboxylate
SMILES: O=C([O-])c1cc(C(=O)[O-])oc(=O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][=Ring1][#Branch2]
InChI: InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 107.0
XLogP: 1.1
The molecule is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of a (2R)-3-sulfopropanediol(1-).
IUPAC name: (2R)-2,3-dihydroxypropane-1-sulfonic acid
SMILES: O=S(=O)(O)C[C@H](O)CO
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1
Topological polar surface area: 103.0
XLogP: -2.2
The molecule is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a trans-4-carboxybut-2-enoyl-CoA.
IUPAC name: (E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)/C=C/CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.4
The molecule is a lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of phenols, a primary alcohol, a dimethoxybenzene, a secondary alcohol and a lignan.
IUPAC name: (1S,2S)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(O)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][C][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H22O8/c1-23-13-6-10(4-5-12(13)21)17(22)16(9-19)26-18-14(24-2)7-11(20)8-15(18)25-3/h4-8,16-17,19-22H,9H2,1-3H3/t16-,17-/m0/s1
Topological polar surface area: 118.0
XLogP: 1.3
The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.
IUPAC name: 2-hydroxyguanidine
SMILES: N=C(N)NO
SELFIES: [N][=C][Branch1][C][N][N][O]
InChI: InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)
Topological polar surface area: 84.6
XLogP: -1.2
The molecule is a glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative. It derives from a lactose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48+/m1/s1
Topological polar surface area: 264.0
XLogP: 10.3
The molecule is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1+).
IUPAC name: benzenesulfonic acid;4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
SMILES: O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1
Topological polar surface area: 125.0
The molecule is a flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalpatein.
IUPAC name: 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-olate
SMILES: COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1[O-]
SELFIES: [C][O][C][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2][=C][O][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O-1]
InChI: InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1
Topological polar surface area: 86.3
XLogP: 3.2
The molecule is a dinitrile that is butanedinitrile substituted by 3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a dinitrile and a member of guaiacols.
IUPAC name: (2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]butanedinitrile
SMILES: COc1ccc(CC(C#N)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][Ring1][C][#N][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H18N2O3/c1-24-18-6-3-14(4-7-18)9-16(12-21)17(13-22)10-15-5-8-20(25-2)19(23)11-15/h3-8,10-11,16,23H,9H2,1-2H3/b17-10+
Topological polar surface area: 86.3
XLogP: 3.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2.
IUPAC name: (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate
SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.2
The molecule is a 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It derives from a zymosterol. It is a conjugate acid of a 3-dehydro-4-carboxyzymosterol(1-).
IUPAC name: (5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C(=O)O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,25?,27-,28-/m1/s1
Topological polar surface area: 54.4
XLogP: 7.5
The molecule is conjugate base of digoxigenin; major species at pH 7.3. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a 3beta-sterol. It is a conjugate base of a digoxigenin.
IUPAC name: 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]furan-2-olate
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3coc([O-])c3)CC[C@]12O
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O]
InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,12,14-19,24-27H,3-8,10-11H2,1-2H3/p-1/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
Topological polar surface area: 96.9
XLogP: 2.9
The molecule is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.
IUPAC name: 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
SMILES: CC1CCC(C(C)(C)O)C(O)C1
SELFIES: [C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][C][Ring1][O]
InChI: InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3
Topological polar surface area: 40.5
XLogP: 2.2
The molecule is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novapikromycin.
IUPAC name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,5R,6S,7S,9R,11E,13S,14R)-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium
SMILES: C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C1=O
SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1
Topological polar surface area: 144.0
XLogP: 2.6
The molecule is a monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. It has a role as a human blood serum metabolite. It is a monoterpenoid and a carboxylic ester. It derives from a geraniol and an acetoacetic acid.
IUPAC name: [(2E)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate
SMILES: CC(=O)CC(=O)OC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+
Topological polar surface area: 43.4
XLogP: 3.3
The molecule is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine. It has a role as a carcinogenic agent and an alkylating agent. It is an ether and an organochlorine compound.
IUPAC name: chloro(chloromethoxy)methane
SMILES: ClCOCCl
SELFIES: [Cl][C][O][C][Cl]
InChI: InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2
Topological polar surface area: 9.2
XLogP: 1.5
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-aspartic acid and a glycine.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O7/c1-7(2)4-9(18-13(24)8(3)16)15(26)19-10(5-11(20)21)14(25)17-6-12(22)23/h7-10H,4-6,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1
Topological polar surface area: 188.0
XLogP: -3.7
The molecule is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.
IUPAC name: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
Topological polar surface area: 74.6
XLogP: 2.0