introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+).
IUPAC name: (1S,10R)-5-hydroxy-4-methoxy-9-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one
SMILES: COc1cc2c(cc1O)C[NH+]1CC[C@]23C=CC(=O)C[C@@H]13
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][NH1+1][C][C][C@][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1
Topological polar surface area: 51.0
XLogP: 1.4
The molecule is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (2S,4aS,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][C@@H1][C@H1][Branch2][Ring1][#Branch2][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C@@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C20H30O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-15,17-18,22H,1,8-11H2,2-5H3/t12-,14-,15-,17-,18-,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 4.4
The molecule is a prenol phosphate consisting of a single prenol unit attached to monophosphate It derives from a prenol. It is a conjugate acid of a prenyl phosphate(2-).
IUPAC name: 3-methylbut-2-enyl dihydrogen phosphate
SMILES: CC(C)=CCOP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
Topological polar surface area: 66.8
XLogP: -0.1
The molecule is an organothiophosphate insecticide, an organic thiophosphate and an organochlorine compound. It has a role as an agrochemical, an acaricide, an antinematodal drug, an avicide and an EC 3.1.1.8 (cholinesterase) inhibitor. It derives from a chlorferron.
IUPAC name: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
SMILES: CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N]
InChI: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
Topological polar surface area: 86.1
XLogP: 4.5
The molecule is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate.
IUPAC name: 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoic acid
SMILES: N=c1nc(O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)O)cc1)N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][Ring2][Ring1][C]
InChI: InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.1
The molecule is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, an aromatic ether, an organochlorine compound, a sulfonamide and a secondary amino compound.
IUPAC name: N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILES: COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2NS(C)(=O)=O)[nH]1
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=N][C][=C][Branch1][C][Cl][C][=Branch2][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C22H25ClN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
Topological polar surface area: 126.0
XLogP: 3.3
The molecule is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
IUPAC name: (4S)-6-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILES: C=C(C)[C@H]1CC=C(C)C(OO)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][O][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h4,9-11H,1,5-6H2,2-3H3/t9-,10?/m0/s1
Topological polar surface area: 29.5
XLogP: 2.1
The molecule is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-).
IUPAC name: (Z)-7-[(3R,4S)-3-[(E,3S)-3,6-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/b5-3-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1
Topological polar surface area: 87.0
XLogP: 2.7
The molecule is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H74N4O31/c1-11(54)45-21-31(64)35(18(8-52)70-39(21)68)76-44-34(67)38(79-42-23(47-13(3)56)30(63)26(59)16(6-50)72-42)28(61)20(75-44)10-69-40-24(48-14(4)57)32(65)36(19(9-53)74-40)77-43-33(66)37(27(60)17(7-51)73-43)78-41-22(46-12(2)55)29(62)25(58)15(5-49)71-41/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39?,40-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 542.0
XLogP: -12.2
The molecule is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.
IUPAC name: (Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10-
Topological polar surface area: 49.8
XLogP: 4.7
The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.
IUPAC name: [(1S,3R,4S,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)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][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][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)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(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 a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-(6,7-dichloro-1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H10Cl2N2O2/c12-7-2-1-6-5(3-8(14)11(16)17)4-15-10(6)9(7)13/h1-2,4,8,15H,3,14H2,(H,16,17)/t8-/m0/s1
Topological polar surface area: 79.1
XLogP: 0.0
The molecule is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.
IUPAC name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
Topological polar surface area: 119.0
XLogP: -0.5
The molecule is a glycosylgalactose consisting of alpha-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and an alpha-D-galactose.
IUPAC name: (2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@@H](O)[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)9-7(18)8(19)12(22-9)23-10-6(17)5(16)4(2-14)21-11(10)20/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10-,11+,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.
IUPAC name: 4-oxopentanal
SMILES: CC(=O)CCC=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][=O]
InChI: InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
Topological polar surface area: 34.1
XLogP: -0.7
The molecule is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic acid.
IUPAC name: (2S)-2-ethyl-2-hydroxy-3-oxobutanoate
SMILES: CC[C@](O)(C(C)=O)C(=O)[O-]
SELFIES: [C][C][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1
Topological polar surface area: 77.4
XLogP: 0.5
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhenicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-21-19-18-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37?,38+,39-,40+,41-,42+,44+/m0/s1
Topological polar surface area: 189.0
XLogP: 11.8
The molecule is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent.
IUPAC name: (2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
SMILES: CC[C@H](C)[C@H]1N=C(O)[C@@H](N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
Topological polar surface area: 285.0
XLogP: 5.7
The molecule is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor.
IUPAC name: 4-chloro-6-methylpyrimidin-2-amine
SMILES: Cc1cc(Cl)nc(=N)[nH]1
SELFIES: [C][C][=C][C][Branch1][C][Cl][=N][C][=Branch1][C][=N][NH1][Ring1][Branch2]
InChI: InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
Topological polar surface area: 51.8
XLogP: 1.2
The molecule is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).
IUPAC name: (E)-3-methoxycarbonylpent-2-enedioic acid
SMILES: COC(=O)/C(=C/C(=O)O)CC(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+
Topological polar surface area: 101.0
XLogP: -0.6
The molecule is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a substituted aniline and a member of acetophenones.
IUPAC name: 1-(2-aminophenyl)ethanone
SMILES: CC(=O)c1ccccc1N
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
Topological polar surface area: 43.1
XLogP: 1.6
The molecule is a purine ribonucleoside 5'-monophosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(7)-methylguanosine 5'-phosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21
SELFIES: [C][N+1][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 193.0
XLogP: -3.4
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, an acetate ester, a secondary alcohol, a gamma-lactone and an organic heteropentacyclic compound.
IUPAC name: [(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
SMILES: CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C5C(=O)O[C@@H](O)[C@H]54)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][Ring1][N][C@][Ring1][S][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C27H40O5/c1-16(28)31-15-24(2)11-6-12-25(3)18(24)9-13-26(4)19-8-7-17-21(23(30)32-22(17)29)27(19,5)14-10-20(25)26/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23+,24-,25-,26-,27-/m0/s1
Topological polar surface area: 72.8
XLogP: 6.2
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid amide, a member of pyridines and a member of biphenyls. It derives from a biphenyl-4-ylacetic acid.
IUPAC name: 2-(4-phenylphenyl)-N-pyridin-2-ylacetamide
SMILES: OC(Cc1ccc(-c2ccccc2)cc1)=Nc1ccccn1
SELFIES: [O][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
Topological polar surface area: 42.0
XLogP: 3.8
The molecule is a disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is a disaccharide phosphate and a glycosylmannose.
IUPAC name: [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)8(17)10(11(19)24-3)26-12-9(18)7(16)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1
Topological polar surface area: 236.0
XLogP: -5.8