introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
IUPAC name: (2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][N][=C][Branch1][C][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][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][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 259.0
XLogP: -4.5
The molecule is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][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][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/b29-15+,30-17+,31-19+/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1
Topological polar surface area: 527.0
XLogP: -3.1
The molecule is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
IUPAC name: 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol
SMILES: COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#Branch1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][=C][C][=C][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1
Topological polar surface area: 107.0
XLogP: 6.1
The molecule is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine.
IUPAC name: 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](C)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21N3O4/c1-6(2)4-8(12)11(18)14-7(3)10(17)13-5-9(15)16/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,8-/m0/s1
Topological polar surface area: 122.0
XLogP: -3.8
The molecule is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole.
IUPAC name: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;2-(2-hydroxyethylamino)ethanol
SMILES: Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO
SELFIES: [C][C][=N][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C].[O][C][C][N][C][C][O]
InChI: InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2
Topological polar surface area: 159.0
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.
IUPAC name: (E)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicos-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C27H50O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,23-25,27-29H,2-17,19,21-22H2,1H3,(H,30,31)/p-1/b20-18+/t23-,24+,25+,27+/m0/s1
Topological polar surface area: 99.0
XLogP: 8.6
The molecule is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(24)30-12-8(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t7-,8+,9-,11+,12+,15+/m0/s1
Topological polar surface area: 218.0
XLogP: -4.4
The molecule is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate
SMILES: CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
SELFIES: [C][C][C][C][/C][=C][/C][=C][/C][C][=Branch1][C][=O][O][C@@][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=C][Branch1][Ring1][C][O][C][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@@H1][Ring1][S][Ring1][Branch2][C@@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1
Topological polar surface area: 104.0
XLogP: 3.8
The molecule is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-).
IUPAC name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35?,36-/m1/s1
Topological polar surface area: 149.0
XLogP: 12.2
The molecule is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-12(6-44-50(41,42)43)45-22(38)14(17(19)36)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1
Topological polar surface area: 396.0
XLogP: -7.6
The molecule is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.
IUPAC name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][O][C][C][O]
InChI: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
Topological polar surface area: 154.0
XLogP: 3.8
The molecule is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0.
IUPAC name: 15-methylhexadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C17H36O/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h17-18H,3-16H2,1-2H3
Topological polar surface area: 20.2
XLogP: 7.5
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1
Topological polar surface area: 228.0
XLogP: 14.5
The molecule is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).
IUPAC name: 2-(hexadecanoylamino)ethanesulfonic acid
SMILES: CCCCCCCCCCCCCCCC(O)=NCCS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)
Topological polar surface area: 91.8
XLogP: 5.8
The molecule is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4R,5R,6S)-2-(5-aminopentoxy)-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](OCCCCCN)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C11H23NO5/c1-7-8(13)9(14)10(15)11(17-7)16-6-4-2-3-5-12/h7-11,13-15H,2-6,12H2,1H3/t7-,8-,9+,10+,11+/m0/s1
Topological polar surface area: 105.0
XLogP: -1.4
The molecule is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate.
IUPAC name: (2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1
Topological polar surface area: 192.0
XLogP: -3.7
The molecule is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: Nc1nc(O)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][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][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 293.0
XLogP: -6.8
The molecule is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(4S)-3-carbamoyl-4-(2-propylpyridine-4-carbonyl)-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: CCCc1cc(C(=O)[C@H]2C=CN([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C=C2C(=N)O)ccn1
SELFIES: [C][C][C][C][=C][C][Branch2][#Branch1][Branch1][C][=Branch1][C][=O][C@H1][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][=C][Ring2][Ring2][=Branch2][C][=Branch1][C][=N][O][=C][C][=N][Ring2][Branch1][Ring2]
InChI: InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1
Topological polar surface area: 348.0
XLogP: -4.6
The molecule is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid.
IUPAC name: 22-hydroxydocosanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1
Topological polar surface area: 60.4
XLogP: 9.4
The molecule is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate.
IUPAC name: 3-hydroxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCC(O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.
IUPAC name: (2-bromophenyl)methyl-ethyl-dimethylazanium
SMILES: CC[N+](C)(C)Cc1ccccc1Br
SELFIES: [C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
InChI: InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid.
IUPAC name: pyridine-2-carboxylate
SMILES: O=C([O-])c1ccccn1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1
Topological polar surface area: 53.0
XLogP: 1.4
The molecule is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate.
IUPAC name: 6-chloro-5-hydroxypyridine-2,3-dione
SMILES: O=C1C=C(O)C(Cl)=NC1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=N][C][Ring1][Branch2][=O]
InChI: InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8H
Topological polar surface area: 66.7
XLogP: 0.3
The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.
IUPAC name: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILES: CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
SELFIES: [C][C][Branch1][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
Topological polar surface area: 50.9
XLogP: 3.7