introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.
IUPAC name: (2S)-2-amino-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid
SMILES: C/C(=C\C(=O)N(O)CCC[C@H](N)C(=O)O)CCO
SELFIES: [C][/C][=Branch2][Ring1][=Branch1][=C][\C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][O]
InChI: InChI=1S/C11H20N2O5/c1-8(4-6-14)7-10(15)13(18)5-2-3-9(12)11(16)17/h7,9,14,18H,2-6,12H2,1H3,(H,16,17)/b8-7+/t9-/m0/s1
Topological polar surface area: 124.0
XLogP: -3.0
The molecule is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.
IUPAC name: N-[2-(diethylamino)ethyl]-4-(hydroxyamino)benzamide
SMILES: CCN(CC)CCNC(=O)c1ccc(NO)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C13H21N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,14,17)
Topological polar surface area: 64.599
XLogP: 1.1
The molecule is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.
IUPAC name: (Z)-2,3-dimethylbut-2-enedioate
SMILES: C/C(C(=O)[O-])=C(\C)C(=O)[O-]
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][\C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-
Topological polar surface area: 80.3
XLogP: 1.6
The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose.
IUPAC name: (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
SMILES: 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][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/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/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 poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.
IUPAC name: 2-(2-aminoethoxy)ethanamine
SMILES: NCCOCCN
SELFIES: [N][C][C][O][C][C][N]
InChI: InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2
Topological polar surface area: 61.3
XLogP: -1.8
The molecule is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid.
IUPAC name: (E)-4-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-4-oxobut-2-enoate
SMILES: N[C@@H](CN=C([O-])/C=C/C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][N][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1
Topological polar surface area: 137.0
XLogP: -3.0
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone.
IUPAC name: 5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
InChI: InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3
Topological polar surface area: 76.0
XLogP: 2.7
The molecule is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid.
IUPAC name: (2R,4S)-2-[(R)-carboxylato-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate
SMILES: CC1(C)S[C@H]([C@H](N=C([O-])Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#C][N][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1
Topological polar surface area: 151.0
XLogP: 0.2
The molecule is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-carboxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](O[C@H]3C[C@](OC[C@H]4O[C@H](O[C@H]5C[C@](O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]5N=C(C)O)[C@H](O)[C@@H](O)[C@H]4O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3N=C(C)O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch2][=Branch1][O][C][C@H1][O][C@H1][Branch2][#Branch1][P][O][C@H1][C][C@][Branch2][Branch1][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring2][#C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][=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]
InChI: InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,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+,49-,50-,51-/m1/s1
Topological polar surface area: 705.0
XLogP: -14.3
The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-12,13,17-triacetyloxy-6-(furan-3-yl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13OC(C)=O)[C@@H](O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@][Branch1][C][C][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch2][Branch1][=Branch2][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][#Branch2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Ring2][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][#Branch1][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C38H46O14/c1-10-18(2)31(44)50-33-35(7)17-37(51-20(4)40)36(8,24(35)15-25(42)46-9)23-11-13-34(6)27(28(43)32(45)49-29(34)22-12-14-47-16-22)26(23)30(48-19(3)39)38(33,37)52-21(5)41/h10,12,14,16,23-24,28-30,33,43H,11,13,15,17H2,1-9H3/b18-10+/t23-,24-,28+,29-,30-,33-,34+,35+,36+,37+,38+/m0/s1
Topological polar surface area: 191.0
XLogP: 2.6
The molecule is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.
IUPAC name: 2,6,10,14-tetramethylpentadecane
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C
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]
InChI: InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3
Topological polar surface area: 0.0
XLogP: 9.3
The molecule is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.
IUPAC name: (E)-10-hydroperoxyoctadec-8-enoate
SMILES: CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+
Topological polar surface area: 69.6
XLogP: 6.5
The molecule is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid.
IUPAC name: (2S)-2-acetamido-5-oxopentanoate
SMILES: CC([O-])=N[C@@H](CCC=O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch1][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1
Topological polar surface area: 86.3
XLogP: -0.4
The molecule is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC
SELFIES: [C][O][C][C@][C][N][Branch1][C][C][C][C@@H1][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][C@@][Ring1][#Branch1][Branch1][O][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][S][O][C@@H1][C][C@@][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C@][Ring2][Ring1][Ring2][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C]
InChI: InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11-,12+,13-,14+,15+,16-,17?,18-,19+,20+,21+,22-,23+,24-/m1/s1
Topological polar surface area: 141.0
XLogP: -2.9
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose.
IUPAC name: [(2R,3R,4S,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15-/m1/s1
Topological polar surface area: 254.0
XLogP: -4.5
The molecule is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.
IUPAC name: 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione;hydron;chloride
SMILES: C[C@@H](CN1CC(=O)N=C(O)C1)N1CC(=O)N=C(O)C1.Cl
SELFIES: [C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2].[Cl]
InChI: InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1
Topological polar surface area: 98.8
The molecule is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).
IUPAC name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](OP(=O)(O)OP(=O)([O-])[O-])[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][N][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 405.0
XLogP: -8.4
The molecule is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.
IUPAC name: (Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=NCCO)[C@@H](O)C[C@@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][#C][C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][O][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21-/m0/s1
Topological polar surface area: 110.0
XLogP: 1.8
The molecule is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.
IUPAC name: (2S)-2-azaniumyl-6-(diaminomethylideneazaniumyl)hexanoate
SMILES: N=C(N)NCCCC[C@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1
Topological polar surface area: 134.0
XLogP: -3.2
The molecule is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.
IUPAC name: 7-(4,5-dihydroxy-2-methyl-6-oxido-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-olate
SMILES: Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)c1ccc([O-])c(O)c1C3=O)C(=O)c1c(ccc([O-])c1O)C2=O
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][N][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C30H18O10/c1-9-7-13-21(29(39)19-11(24(13)34)3-5-14(31)26(19)36)28(38)18(9)17-10(2)8-16(33)22-23(17)25(35)12-4-6-15(32)27(37)20(12)30(22)40/h3-8,31-33,36-38H,1-2H3/p-2
Topological polar surface area: 195.0
XLogP: 6.4
The molecule is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.
IUPAC name: (2S,3S,4R)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentane-1,2,3,5-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H22O9/c1-4-7(15)9(17)10(18)11(19-4)20-6(3-13)8(16)5(14)2-12/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1
Topological polar surface area: 160.0
XLogP: -4.1
The molecule is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine.
IUPAC name: 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate
SMILES: NC(CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O
SELFIES: [N][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1
Topological polar surface area: 164.0
XLogP: -4.9
The molecule is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion.
IUPAC name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][=C][C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
Topological polar surface area: 208.0
XLogP: -3.5
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
IUPAC name: [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
SMILES: Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1
SELFIES: [N][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24)/p+1
Topological polar surface area: 98.1
XLogP: 2.2
The molecule is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C12H21NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.6
The molecule is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose.
IUPAC name: [(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12-,14-/m1/s1
Topological polar surface area: 277.0
XLogP: -6.4