introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a tetrasaccharide derivative.
IUPAC name: methyl 6-[(2S,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-4-hydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][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][Ring2][C][O]
InChI: InChI=1S/C34H57N3O20/c1-14-19(35-11-39)23(44)29(33(52-14)50-9-7-5-6-8-18(42)49-4)56-32-27(48)28(21(37-13-41)16(3)51-32)55-34-30(24(45)20(36-12-40)15(2)53-34)57-31-26(47)25(46)22(43)17(10-38)54-31/h11-17,19-34,38,43-48H,5-10H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)/t14-,15-,16-,17-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-/m1/s1
Topological polar surface area: 329.0
XLogP: -4.4
The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and diethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Celestin blue B'.
IUPAC name: [7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carbonyl]azanium
SMILES: CCN(CC)c1ccc2[nH]c3c(C(=[NH2+])O)cc(=O)c(=O)c=3oc2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][NH1][C][C][Branch1][=Branch1][C][=Branch1][C][=NH2+1][O][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H17N3O4/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22/h5-8,19H,3-4H2,1-2H3,(H2,18,23)/p+1
Topological polar surface area: 103.0
XLogP: 0.9
The molecule is a cysteine derivative that is the S-(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a N-acetyl-amino acid, a phenoxazine, an arenecarbaldehyde and a L-cysteine derivative. It is a conjugate acid of a grixazone A(1-).
IUPAC name: (2R)-2-acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoic acid
SMILES: CC(O)=N[C@@H](CSc1c2nc3cc(C=O)ccc3oc-2cc(=O)c1N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#C][C][S][C][C][=N][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][C][=Branch1][C][=O][C][=Ring1][P][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/t11-/m0/s1
Topological polar surface area: 173.0
XLogP: 0.1
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.
IUPAC name: [(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
Topological polar surface area: 302.0
XLogP: -6.1
The molecule is a carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has a role as an epitope.
IUPAC name: N-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILES: [NH3+]c1ccc(CNC2=NCCCC2)cc1
SELFIES: [NH3+1][C][=C][C][=C][Branch1][O][C][N][C][=N][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1
Topological polar surface area: 52.0
XLogP: 0.7
The molecule is a member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has a role as a phytoestrogen and a plant metabolite. It is a member of coumestans and a delta-lactone.
IUPAC name: [1]benzofuro[3,2-c]chromen-6-one
SMILES: O=c1oc2ccccc2c2oc3ccccc3c12
SELFIES: [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=Ring1][=Branch2]
InChI: InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H
Topological polar surface area: 39.4
XLogP: 3.5
The molecule is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. It is an omega-oxo fatty acid, an oxo monocarboxylic acid, a medium-chain fatty acid and an aldehydic acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-oxododecanoate.
IUPAC name: 12-oxododecanoic acid
SMILES: O=CCCCCCCCCCCC(=O)O
SELFIES: [O][=C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)
Topological polar surface area: 54.4
XLogP: 3.3
The molecule is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a conjugate base of a 5-hydroxykynurenaminium(1+).
IUPAC name: 3-amino-1-(2-amino-5-hydroxyphenyl)propan-1-one
SMILES: NCCC(=O)c1cc(O)ccc1N
SELFIES: [N][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N]
InChI: InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
Topological polar surface area: 89.3
XLogP: 0.1
The molecule is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is a conjugate base of an asulam.
IUPAC name: (1E)-N-(4-aminophenyl)sulfonyl-1-methoxymethanimidate
SMILES: COC([O-])=NS(=O)(=O)c1ccc(N)cc1
SELFIES: [C][O][C][Branch1][C][O-1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1
Topological polar surface area: 113.0
XLogP: 1.6
The molecule is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It derives from an adenosine.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
SMILES: CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 126.0
XLogP: 1.1
The molecule is a butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
IUPAC name: (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzenesulfonate
SMILES: COc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3
Topological polar surface area: 87.3
XLogP: 1.8
The molecule is a cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is a cardanolide glycoside, a 14beta-hydroxy steroid and a 3beta-hydroxy steroid.
IUPAC name: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]([C@@H]7COC(=O)C7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Topological polar surface area: 183.0
XLogP: 3.3
The molecule is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester.
IUPAC name: ethyl formate
SMILES: CCOC=O
SELFIES: [C][C][O][C][=O]
InChI: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
Topological polar surface area: 26.3
XLogP: 0.5
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene lactone, a diterpene alkaloid, a pyridine alkaloid, a benzoate ester and a butenolide.
IUPAC name: [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILES: C=C1C(=O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
SELFIES: [C][=C][C][=Branch1][C][=O][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][O][Branch1][C][C][/C][=C][/C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C33H33NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,25,27-28,39H,1,12-13,19H2,2-4H3/b15-14+/t25-,27+,28+,31-,32+,33+/m1/s1
Topological polar surface area: 129.0
XLogP: 3.8
The molecule is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.
IUPAC name: iodic acid
SMILES: [O-][I+2]([O-])O
SELFIES: [O-1][I+2][Branch1][C][O-1][O]
InChI: InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)
Topological polar surface area: 54.4
XLogP: -0.3
The molecule is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a 3-oxo steroid, a beta-D-glucosiduronic acid, an enone and a steroid glucosiduronic acid. It derives from a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 134.0
XLogP: 2.0
The molecule is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. It is a 15-hydroxy steroid, a 17-oxo steroid, a 3beta-hydroxy steroid, a 5beta steroid, an enol, a meroterpenoid, a methyl ester and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin F(1-).
IUPAC name: methyl (3S,5S,8S,9S,10R,13R,14R)-3,17-dihydroxy-4,4,8,10,12,13,16-heptamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILES: COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][=Branch1][C][=O][C@@][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][C][Branch1][C][C][=C][C@H1][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-18,27-28H,9-12H2,1-8H3/t16-,17+,18+,23-,24+,25+,26-/m1/s1
Topological polar surface area: 83.8
XLogP: 4.6
The molecule is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It derives from a 3-phenylpropionic acid.
IUPAC name: 3-(4-nitrophenyl)propanoic acid
SMILES: O=C(O)CCc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
Topological polar surface area: 83.1
XLogP: 1.3
The molecule is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).
IUPAC name: [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;tetrachloroiron(1-)
SMILES: CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+3]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Fe+3]
InChI: InChI=1S/C21H27N2O.4ClH.Fe/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;;;;;/h9-15H,5-8H2,1-4H3;4*1H;/q+1;;;;;+3/p-4
Topological polar surface area: 15.5
The molecule is a 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an ergostanoid, a 3-oxo Delta(7)-steroid and a 6-oxo steroid.
IUPAC name: (5S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-19,22-25H,9-15H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,25+,27+,28+/m0/s1
Topological polar surface area: 34.1
XLogP: 6.3
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-(hexadecanoylamino)ethyl [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/p-1/b19-16-,26-25-/t52-/m1/s1
Topological polar surface area: 140.0
XLogP: 19.5
The molecule is a sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
IUPAC name: 2-[2-[(4-aminophenyl)sulfonylamino]-1,3-thiazol-5-yl]acetic acid
SMILES: Nc1ccc(S(=O)(=O)Nc2ncc(CC(=O)O)s2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C11H11N3O4S2/c12-7-1-3-9(4-2-7)20(17,18)14-11-13-6-8(19-11)5-10(15)16/h1-4,6H,5,12H2,(H,13,14)(H,15,16)
Topological polar surface area: 159.0
XLogP: 0.6
The molecule is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.
IUPAC name: pentanamide
SMILES: CCCCC(=N)O
SELFIES: [C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
Topological polar surface area: 43.1
XLogP: 0.7
The molecule is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.
IUPAC name: 1,8-dihydroxy-3,5-dimethoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)ccc(OC)c3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.7
The molecule is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is a conjugate base of a 9-hydroperoxy-10E-octadecenoic acid.
IUPAC name: (E)-9-hydroperoxyoctadec-10-enoate
SMILES: CCCCCCC/C=C/C(CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b14-11+
Topological polar surface area: 69.6
XLogP: 6.5
The molecule is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.
IUPAC name: 2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
SMILES: N=C(N)c1ccc(CN=C(O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][=C][Branch1][C][O][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
Topological polar surface area: 149.0
XLogP: -1.0
The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
SELFIES: [C][C@][C@H1][Branch1][C][O][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][N][Ring1][Branch2][C][C@@][Ring2][Ring1][C][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1
Topological polar surface area: 107.0
XLogP: -0.1