introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][Cl][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Ring2][Ring2][Ring2][Ring2][Ring1][=N]
InChI: InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1
Topological polar surface area: 152.0
XLogP: 3.3
The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It derives from a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
SMILES: O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch1][#Branch2][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 200.0
XLogP: -0.2
The molecule is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol, a primary alcohol and a member of xanthones.
IUPAC name: [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][N][Branch1][Ring1][C][O][O][Ring2][Ring1][Branch1][C][Branch1][C][O][=C][Ring2][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][Ring2][Ring2][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,43-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1
Topological polar surface area: 233.0
XLogP: 2.2
The molecule is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-threonine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C15H26N4O6/c1-7(16)12(21)18-11(9(3)20)13(22)17-8(2)14(23)19-6-4-5-10(19)15(24)25/h7-11,20H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,24,25)/t7-,8-,9+,10-,11-/m0/s1
Topological polar surface area: 162.0
XLogP: -5.8
The molecule is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a gamma-lactone, a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester and a guaiane sesquiterpenoid.
IUPAC name: [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
SMILES: C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O
SELFIES: [C][=C][C@@H1][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=C][C@@H1][Ring1][=N][C][C@@H1][Ring1][S][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1
Topological polar surface area: 52.6
XLogP: 1.9
The molecule is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has a role as a mouse metabolite. It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a 2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a 2-oxohept-4-ene-1,7-dioic acid.
IUPAC name: (2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
SMILES: O=C(O)C/C=C/C=C(\O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][/C][=C][/C][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-
Topological polar surface area: 94.8
XLogP: 0.2
The molecule is a doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N-adenylyl-L-phenylalanine.
IUPAC name: (2S)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]amino]-3-phenylpropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1
Topological polar surface area: 221.0
XLogP: -1.1
The molecule is an iron group element atom that has atomic number 26. It has a role as a micronutrient and an Escherichia coli metabolite.
IUPAC name: iron
SMILES: [Fe]
SELFIES: [Fe]
InChI: InChI=1S/Fe
Topological polar surface area: 0.0
The molecule is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
IUPAC name: 2-[[2-[[(2S)-2-acetamido-3-(4-hydroxy-3-phenyldiazenylphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILES: CC(O)=N[C@@H](Cc1ccc(O)c(N=Nc2ccccc2)c1)C(O)=NCC(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/t17-/m0/s1
Topological polar surface area: 170.0
XLogP: 1.2
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, a member of phenols and an aromatic ketone.
IUPAC name: (2R,3S)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
SMILES: CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)Oc2c(c(=O)oc3cc(O)ccc23)[C@@H]1C
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][C@@][Branch1][C][C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C@@H1][Ring1][S][C]
InChI: InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m0/s1
Topological polar surface area: 72.8
XLogP: 5.1
The molecule is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has a role as a buffer. It contains a member of Htris.
IUPAC name: acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol
SMILES: CC(=O)O.NC(CO)(CO)CO
SELFIES: [C][C][=Branch1][C][=O][O].[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4)
Topological polar surface area: 124.0
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavanone and a monomethoxyflavanone.
IUPAC name: (2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][O][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][O][C@H1][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][Ring2][Ring1][=Branch2][=O]
InChI: InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1
Topological polar surface area: 85.2
XLogP: 5.6
The molecule is a trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has a role as an anti-allergic agent and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a corticosteroid, a fluorinated steroid, a 17alpha-hydroxy steroid and a thioester. It derives from a hydride of an androstane.
IUPAC name: S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][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][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][S][C][F]
InChI: InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
Topological polar surface area: 99.9
XLogP: 3.2
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenic acid.
IUPAC name: (1S,2R,5R,8S,9R)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILES: C[C@@H]1CC[C@H]2C(C(=O)[O-])=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]132
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@@H1][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][P][Ring1][Branch2][Ring1][=C]
InChI: InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1
Topological polar surface area: 60.4
XLogP: 3.3
The molecule is a member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has a role as a herbicide, an agrochemical and an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor. It is a member of pyridazines, a carbamate ester, a member of morpholines, an aromatic ether, a member of cyclopropanes and an organochlorine compound.
IUPAC name: [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] morpholine-4-carboxylate
SMILES: Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCOCC1
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][O][C][=N][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H20ClN3O4/c1-12-3-2-4-14(13-5-6-13)17(12)27-18-15(11-16(20)21-22-18)26-19(24)23-7-9-25-10-8-23/h2-4,11,13H,5-10H2,1H3
Topological polar surface area: 73.8
XLogP: 3.3
The molecule is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a tertiary amine and a member of naphthalenes.
IUPAC name: 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
SMILES: CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
SELFIES: [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
Topological polar surface area: 3.2
XLogP: 6.3
The molecule is a member of the class of N-(2-naphthyl)carboxamides that is N-(naphthalen-2-yl)-3-phenylpropanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and a phenylalanine derivative.
IUPAC name: N-[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILES: OC(=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1)c1ccccc1
SELFIES: [O][C][=Branch2][Ring1][P][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)
Topological polar surface area: 58.2
XLogP: 5.3
The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. It derives from a myo-inositol.
IUPAC name: [hydroxy-[(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(5(33-41(19,20)21)3(1)31-39(13,14)15)34-43(25,26)36-44(27,28)35-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 494.0
XLogP: -12.5
The molecule is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4-sulfate.
IUPAC name: [(3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1
Topological polar surface area: 361.0
XLogP: -7.8
The molecule is a dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. It is a dihydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 2,6-dihydroxypseudooxynicotinium(1+).
IUPAC name: 6-hydroxy-5-[4-(methylamino)butanoyl]-1H-pyridin-2-one
SMILES: CNCCCC(=O)c1ccc(O)nc1O
SELFIES: [C][N][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)
Topological polar surface area: 78.4
XLogP: -0.1
The molecule is a L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has a role as an epitope. It is a dicarboxylic acid monoamide, a C-nitro compound and a L-glutamine derivative. It contains a 2,4-dinitrophenyl group.
IUPAC name: (2S)-5-amino-2-(2,4-dinitroanilino)-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1
Topological polar surface area: 184.0
XLogP: 0.9
The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It derives from a benzoic acid.
IUPAC name: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
SMILES: CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
SELFIES: [C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
Topological polar surface area: 110.0
XLogP: 1.2
The molecule is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine.
IUPAC name: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES: CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
SELFIES: [C][N][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
Topological polar surface area: 21.3
XLogP: 4.0
The molecule is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2.
IUPAC name: boron-11
SMILES: [B]
SELFIES: [BH0]
InChI: InChI=1S/B/i1+0
Topological polar surface area: 0.0
The molecule is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.
IUPAC name: (4R)-4-[(5R,9R,10S,13R,17R)-10,13-dimethyl-2,5,6,7,9,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@@]21C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][C][C@@H1][C][=C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][=C][C@@][Ring1][#C][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1
Topological polar surface area: 37.3
XLogP: 5.6