introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage.
IUPAC name: (2S,3S,4R,5S,6R)-4,5-diacetamido-6-[(3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-methyloxan-4-yl]oxy-3-hydroxyoxane-2-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)OC1O[C@H](C)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](N=C(C)O)[C@@H]2N=C(C)O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1
Topological polar surface area: 295.0
XLogP: 15.0
The molecule is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide.
IUPAC name: azane
SMILES: N
SELFIES: [N]
InChI: InChI=1S/H3N/h1H3
Topological polar surface area: 1.0
XLogP: -0.7
The molecule is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.
IUPAC name: (2R,3S)-2-azaniumyl-3-hydroxybutanoate
SMILES: C[C@H](O)[C@@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
Topological polar surface area: 88.0
XLogP: -2.3
The molecule is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 2-aminoacetaldehyde.
IUPAC name: 2-oxoethylazanium
SMILES: [NH3+]CC=O
SELFIES: [NH3+1][C][C][=O]
InChI: InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1
Topological polar surface area: 44.7
XLogP: -1.2
The molecule is a hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](OC[C@H]5O[C@H](OC[C@H]6OC(O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][#Branch1][O][C@@H1][C@@H1][Branch2][=Branch1][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][P][O][C@@H1][C@@H1][Branch2][Ring1][S][O][C][C@H1][O][C@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C32H54O27/c33-1-7-13(36)19(42)24(47)30(53-7)59-26-20(43)14(37)8(2-34)54-32(26)51-6-12-17(40)23(46)29(57-12)58-25-18(41)9(3-35)55-31(25)50-5-11-16(39)22(45)28(56-11)49-4-10-15(38)21(44)27(48)52-10/h7-48H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27?,28+,29+,30-,31+,32+/m1/s1
Topological polar surface area: 425.0
XLogP: -9.7
The molecule is a sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has a role as a plant metabolite.
IUPAC name: benzenesulfonylbenzene
SMILES: O=S(=O)(c1ccccc1)c1ccccc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Topological polar surface area: 42.5
XLogP: 2.4
The molecule is an optically active form of lactic acid having (S)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 2-hydroxypropanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-lactate. It is an enantiomer of a (R)-lactic acid.
IUPAC name: (2S)-2-hydroxypropanoic acid
SMILES: C[C@H](O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
Topological polar surface area: 57.5
XLogP: -0.7
The molecule is the hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a hydrochloride and an organoammonium salt. It contains a fenfluramine.
IUPAC name: ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;chloride
SMILES: CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
SELFIES: [C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2].[Cl]
InChI: InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H
Topological polar surface area: 16.6
The molecule is a citramalate(2-) that is the conjugate base of D-citramalic acid. It is a conjugate base of a D-citramalic acid.
IUPAC name: (2R)-2-hydroxy-2-methylbutanedioate
SMILES: C[C@@](O)(CC(=O)[O-])C(=O)[O-]
SELFIES: [C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1
Topological polar surface area: 101.0
XLogP: 0.2
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a N(2)-succinyl-L-arginine.
IUPAC name: (2S)-2-(3-carboxylatopropanoylamino)-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@H](N=C([O-])CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1
Topological polar surface area: 175.0
XLogP: -0.9
The molecule is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. It derives from a (S)-carfentrazone. It is an enantiomer of a (R)-carfentrazone-ethyl.
IUPAC name: ethyl (2S)-2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
SMILES: CCOC(=O)[C@@H](Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
SELFIES: [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][Cl][C][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=C][Branch1][C][F][C][=C][Ring1][P][Cl]
InChI: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m0/s1
Topological polar surface area: 62.2
XLogP: 4.0
The molecule is a sulfur hydride. It is a conjugate base of a pentasulfane. It is a conjugate acid of a pentasulfide(2-).
SMILES: [S-]SSSS
SELFIES: [S-1][S][S][S][S]
InChI: InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-1
Topological polar surface area: 77.9
XLogP: 2.3
The molecule is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion.
IUPAC name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
SELFIES: [N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1
Topological polar surface area: 113.0
XLogP: -1.7
The molecule is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
IUPAC name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1
Topological polar surface area: 57.5
XLogP: 6.5
The molecule is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
Topological polar surface area: 157.0
XLogP: -3.9
The molecule is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone.
IUPAC name: 4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
SMILES: C=C[C@H](C1=CC(O)(CC(C)=O)C(OC)=CC1=O)c1ccc(OC)c(O)c1
SELFIES: [C][=C][C@H1][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][O][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][C][Ring1][=N][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1
Topological polar surface area: 93.1
XLogP: 1.9
The molecule is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has a role as a fundamental metabolite.
IUPAC name: 2,3-dihydroxypropanal
SMILES: O=CC(O)CO
SELFIES: [O][=C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Topological polar surface area: 57.5
XLogP: -1.6
The molecule is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has a role as an opioid analgesic. It is a member of phenols and a primary amino compound.
IUPAC name: (1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol
SMILES: C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
SELFIES: [C][C@@][C][C][C][C][C][C@@H1][Branch1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C][C@@H1][Ring1][S][N]
InChI: InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1
Topological polar surface area: 46.2
XLogP: 3.7
The molecule is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
IUPAC name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][=Branch2][#Branch1][C@H1][C][C@H1][Branch2][Branch2][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][=Branch1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][=Branch1][O][O]
InChI: InChI=1S/C40H53N8O26P3/c1-17-9-45(37(55)41-33(17)51)29-5-21(50)26(69-29)14-65-75(59,60)73-23-7-31(47-11-19(3)35(53)43-39(47)57)71-28(23)16-67-77(63,64)74-24-8-32(48-12-20(4)36(54)44-40(48)58)70-27(24)15-66-76(61,62)72-22-6-30(68-25(22)13-49)46-10-18(2)34(52)42-38(46)56/h9-12,21-32,49-50H,5-8,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,41,51,55)(H,42,52,56)(H,43,53,57)(H,44,54,58)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1
Topological polar surface area: 442.0
XLogP: -6.3
The molecule is an organic cation resulting from the protonation of one of the nitrogens of ancitabine. It is a conjugate acid of an ancitabine.
IUPAC name: hydron;(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
SMILES: [NH2+]=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
SELFIES: [NH2+1][=C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/p+1/t4-,6-,7+,8-/m1/s1
Topological polar surface area: 98.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate.
IUPAC name: [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1
Topological polar surface area: 90.9
XLogP: 15.9
The molecule is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid.
IUPAC name: 2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid
SMILES: O=C(O)CC1C(O)=Nc2ccccc21
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
Topological polar surface area: 66.4
XLogP: 0.3
The molecule is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound.
IUPAC name: (1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
SMILES: COc1cc2c(cc1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][S][N][Ring1][O][C][O][C][O][Ring1][O]
InChI: InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1
Topological polar surface area: 40.2
XLogP: 3.1
The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.
IUPAC name: 5,7-dihydroxy-6,8-dimethylchromen-4-one
SMILES: Cc1c(O)c(C)c2occc(=O)c2c1O
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][O]
InChI: InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3
Topological polar surface area: 66.8
XLogP: 2.1
The molecule is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is a conjugate base of an O(4)-phospho-L-tyrosine. It is an enantiomer of an O(4)-phosphonato-D-tyrosine(2-).
IUPAC name: (2S)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1
Topological polar surface area: 140.0
XLogP: -2.6
The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound.
IUPAC name: N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
SMILES: CCc1ccc(-c2nc3cc(N=C(O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1
SELFIES: [C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H17N3O4/c1-2-14-6-8-15(9-7-14)22-24-19-13-17(10-11-20(19)29-22)23-21(26)16-4-3-5-18(12-16)25(27)28/h3-13H,2H2,1H3,(H,23,26)
Topological polar surface area: 101.0
XLogP: 4.9
The molecule is the D-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a D-tryptophan. It is an enantiomer of a L-tryptophanium.
IUPAC name: [(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
SMILES: [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [NH3+1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1
Topological polar surface area: 80.7
XLogP: -1.1