introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (ethoxycarbonyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a carbamate ester, a member of aziridines, an enamine and a member of 1,4-benzoquinones.
IUPAC name: ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILES: CCOC(O)=NC1=C(N2CC2)C(=O)C(N=C(O)OCC)=C(N2CC2)C1=O
SELFIES: [C][C][O][C][Branch1][C][O][=N][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][=Branch2][N][=C][Branch1][C][O][O][C][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)
Topological polar surface area: 117.0
XLogP: 0.0
The molecule is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline.
IUPAC name: 4-(4-aminophenyl)aniline
SMILES: Nc1ccc(-c2ccc(N)cc2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
Topological polar surface area: 52.0
XLogP: 1.3
The molecule is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane.
IUPAC name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,13R,14bS)-10,11,13-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch2][=C][C@@H1][Branch1][C][O][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][=Branch1][C][C@H1][Ring2][Ring2][Ring1][Ring2][Ring1][=C]
InChI: InChI=1S/C30H48O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,19-24,31-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1
Topological polar surface area: 118.0
XLogP: 4.6
The molecule is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is a member of phenols and a tertiary amino compound. It derives from a hydride of a triphenylmethane.
IUPAC name: 4-[bis[4-(dimethylamino)phenyl]methyl]phenol
SMILES: CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3
Topological polar surface area: 26.7
XLogP: 5.2
The molecule is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties. It is a member of indoles, an isocyanide and an olefinic compound.
IUPAC name: 3-[(E)-2-isocyanoethenyl]-1H-indole
SMILES: [C-]#[N+]/C=C/c1c[nH]c2ccccc12
SELFIES: [C-1][#N+1][/C][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6+
Topological polar surface area: 20.2
XLogP: 2.4
The molecule is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
IUPAC name: pyridine-4-carboxylic acid
SMILES: O=C(O)c1ccncc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
Topological polar surface area: 50.2
XLogP: 0.4
The molecule is a member of molybdopterins and a molybdopterin dinucleotide. It is a conjugate acid of a molybdopterin guanine dinucleotide(3-).
IUPAC name: [[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)[C@@H]1N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C@@H1][O][C@H1][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C@@H1][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1
Topological polar surface area: 340.0
XLogP: -6.2
The molecule is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle.
IUPAC name: (4R,5E,7R,10E,13R)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILES: CO[C@@]1(C)/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C/C(C)=C/CC1)OC2=O
SELFIES: [C][O][C@@][Branch1][C][C][/C][=C][/C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][=C][C@@H1][Branch1][N][C][/C][Branch1][C][C][=C][/C][C][Ring2][Ring1][Ring1][O][C][Ring1][O][=O]
InChI: InChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m0/s1
Topological polar surface area: 35.5
XLogP: 4.6
The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a labdane diterpenoid, an acetate ester, a tertiary alcohol, a carbobicyclic compound and an olefinic compound.
IUPAC name: [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
SMILES: C=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C@@][Branch1][C][C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1
Topological polar surface area: 72.8
XLogP: 4.2
The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group. It is a member of monofluorobenzenes, a member of benzothiazoles and a fluorophenol.
IUPAC name: 2-(1,3-benzothiazol-2-yl)-4-fluorophenol
SMILES: Oc1ccc(F)cc1-c1nc2ccccc2s1
SELFIES: [O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI: InChI=1S/C13H8FNOS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
Topological polar surface area: 61.4
XLogP: 4.0
The molecule is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid.
IUPAC name: (3S)-3-methyl-2-oxopentanoic acid
SMILES: CC[C@H](C)C(=O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Topological polar surface area: 54.4
XLogP: 1.1
The molecule is a zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. It derives from a phosphonate(2-). It is a tautomer of a (3-aminopropyl)phosphonic acid.
IUPAC name: 3-azaniumylpropyl(hydroxy)phosphinate
SMILES: NCCCP(=O)(O)O
SELFIES: [N][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
Topological polar surface area: 88.0
XLogP: -4.5
The molecule is an acetate salt in which the cationic component is zinc(2+). It has a role as an astringent. It is a zinc molecular entity and an acetate salt.
IUPAC name: zinc;diacetate
SMILES: CC(=O)[O-].CC(=O)[O-].[Zn+2]
SELFIES: [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Zn+2]
InChI: InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
Topological polar surface area: 80.3
The molecule is the chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. It has a role as a fluorochrome. It contains a tetramethylrosamine.
IUPAC name: [6-(dimethylamino)-9-phenylxanthen-3-ylidene]-dimethylazanium;chloride
SMILES: CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3[o+]c2c1.[Cl-]
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O+1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1].[Cl-1]
InChI: InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1
Topological polar surface area: 15.5
The molecule is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.
IUPAC name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
SMILES: CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
Topological polar surface area: 64.8
XLogP: 1.6
The molecule is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane.
IUPAC name: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]propanoic acid
SMILES: C[C@]12CC[C@@H](O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][C][Ring1][#C][=O]
InChI: InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/t8-,9-,10+,13-/m0/s1
Topological polar surface area: 74.6
XLogP: 0.7
The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a uridine 2'-phosphate.
IUPAC name: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 172.0
XLogP: -3.2
The molecule is an organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has a role as an antifungal agent, an antineoplastic agent and a bacterial metabolite. It is an organonitrogen heterocyclic antibiotic, a member of 1,3-thiazoles, an enol ether, an enoate ester, a biaryl and a methyl ester.
IUPAC name: methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
SMILES: COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)OC
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][Branch1][Ring1][/O][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][/C][=C][/C][=C][S][C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=N][Ring1][=N][O][C]
InChI: InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1
Topological polar surface area: 127.0
XLogP: 3.9
The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP.
IUPAC name: [(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: Nc1ncnc2c1nc(O)n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S]
InChI: InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
Topological polar surface area: 227.0
XLogP: -4.3
The molecule is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate.
IUPAC name: disodium;selenate
SMILES: O=[Se](=O)([O-])[O-].[Na+].[Na+]
SELFIES: [O][=Se][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1]
InChI: InChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
Topological polar surface area: 80.3
The molecule is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.
IUPAC name: (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][Ring1][S][Ring1][N]
InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
Topological polar surface area: 26.3
XLogP: 2.1
The molecule is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3N=C(C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch2][S][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][#Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=C][O]
InChI: InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-38(82-41-19(47-11(2)55)26(62)22(58)13(4-49)73-41)25(61)16(7-52)76-46(39)80-36-20(48-12(3)56)42(74-14(5-50)23(36)59)81-37-24(60)15(6-51)75-45(33(37)69)79-35-18(9-54)77-44(32(68)29(35)65)78-34-17(8-53)72-40(70)30(66)28(34)64/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,13+,14+,15+,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-,45+,46-/m0/s1
Topological polar surface area: 583.0
XLogP: -12.8
The molecule is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
IUPAC name: [4-acetyloxy-2,5-bis(3-acetyloxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate
SMILES: CC(=O)Oc1c(OC(=O)CC(C)OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)CC(C)O)c(OC(=O)CC(C)OC(C)=O)c1-c1ccc(O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][Branch1][P][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O][=C][Ring2][Ring2][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C36H38O15/c1-18(37)15-28(43)49-36-32(25-9-13-27(42)14-10-25)34(50-29(44)16-19(2)46-21(4)38)33(48-23(6)40)31(24-7-11-26(41)12-8-24)35(36)51-30(45)17-20(3)47-22(5)39/h7-14,18-20,37,41-42H,15-17H2,1-6H3
Topological polar surface area: 219.0
XLogP: 3.7
The molecule is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.
IUPAC name: (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES: N[C@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
Topological polar surface area: 83.6
XLogP: -2.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.
IUPAC name: (3R)-3-methyl-3,5-diphosphonatooxypentanoate
SMILES: C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])OP(=O)([O-])[O-]
SELFIES: [C][C@@][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-5/t6-/m1/s1
Topological polar surface area: 185.0
XLogP: -2.9
The molecule is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate.
IUPAC name: 3-(2-aminophenyl)-3-oxopropanoic acid
SMILES: Nc1ccccc1C(=O)CC(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
Topological polar surface area: 80.4
XLogP: 1.3
The molecule is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid.
IUPAC name: 2-anilinobenzoic acid
SMILES: O=C(O)c1ccccc1Nc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
Topological polar surface area: 49.3
XLogP: 4.4
The molecule is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).
IUPAC name: 4-hydroxychromen-2-one
SMILES: O=c1cc(O)c2ccccc2o1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O]
InChI: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
Topological polar surface area: 46.5
XLogP: 1.3