introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide.
IUPAC name: [(2R,3S,4R,5R)-5-[4-carbamoyl-5-[[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonatooxypentyl]iminomethylamino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1
Topological polar surface area: 337.0
XLogP: -7.3
The molecule is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes.
IUPAC name: selenophene
SMILES: c1cc[se]c1
SELFIES: [C][C][=C][Se][C][=Ring1][Branch1]
InChI: InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H
Topological polar surface area: 0.0
The molecule is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid.
IUPAC name: 5-hydroxyfuran-2-carboxylic acid
SMILES: O=C(O)c1ccc(O)o1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][O][Ring1][=Branch1]
InChI: InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)
Topological polar surface area: 70.7
XLogP: 0.8
The molecule is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).
IUPAC name: [(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen 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@@H](O)[C@H](N(C)C)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][O][O][O][Ring2][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1
Topological polar surface area: 234.0
XLogP: -6.3
The molecule is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol.
IUPAC name: (E)-dec-3-en-2-ol
SMILES: CCCCCC/C=C/C(C)O
SELFIES: [C][C][C][C][C][C][/C][=C][/C][Branch1][C][C][O]
InChI: InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h8-11H,3-7H2,1-2H3/b9-8+
Topological polar surface area: 20.2
XLogP: 3.4
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
IUPAC name: (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C@@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,26-,29+,30-,31+/m0/s1
Topological polar surface area: 29.5
XLogP: 8.9
The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
SMILES: C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][#C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 5.6
The molecule is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+).
IUPAC name: 2-[bis(carboxymethyl)amino]acetic acid;iron
SMILES: O=C(O)CN(CC(=O)O)CC(=O)O.[Fe]
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O].[Fe]
InChI: InChI=1S/C6H9NO6.Fe/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);
Topological polar surface area: 115.0
The molecule is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152鈩? it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.
IUPAC name: 3-isothiocyanatoprop-1-ene
SMILES: C=CCN=C=S
SELFIES: [C][=C][C][N][=C][=S]
InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Topological polar surface area: 44.4
XLogP: 2.4
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole.
IUPAC name: 5-amino-1-benzoylimidazole-4-carbonitrile
SMILES: N#Cc1ncn(C(=O)c2ccccc2)c1N
SELFIES: [N][#C][C][N][=C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][N]
InChI: InChI=1S/C11H8N4O/c12-6-9-10(13)15(7-14-9)11(16)8-4-2-1-3-5-8/h1-5,7H,13H2
Topological polar surface area: 84.7
XLogP: 1.8
The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines.
IUPAC name: 2-(3-propan-2-yloxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
SMILES: CC(C)Oc1cccc(-c2cc(C(=O)N=c3cc[nH]cc3)c3ccccc3n2)c1
SELFIES: [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H21N3O2/c1-16(2)29-19-7-5-6-17(14-19)23-15-21(20-8-3-4-9-22(20)27-23)24(28)26-18-10-12-25-13-11-18/h3-16H,1-2H3,(H,25,26,28)
Topological polar surface area: 64.099
XLogP: 4.4
The molecule is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate.
IUPAC name: amino-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=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][O][C][O][P][Branch1][C][N][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 195.0
XLogP: -3.9
The molecule is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.
IUPAC name: (1S,4R,7S,8aR)-4-[(E,4S)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@@H1][C][C@@][Branch1][C][C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15-,18-,19+,22+,25+/m0/s1
Topological polar surface area: 97.7
XLogP: 4.2
The molecule is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
IUPAC name: 1-methyl-4-propan-2-ylcyclohexene
SMILES: CC1=CCC(C(C)C)CC1
SELFIES: [C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3
Topological polar surface area: 0.0
XLogP: 3.4
The molecule is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.
IUPAC name: [1-hydroxy-5-methoxy-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]pyrazin-2-ylidene]oxidanium;iron
SMILES: COC1=C(CC2=C[NH2+]c3c(CC=C(C)C)cccc32)[NH+](O)C(=O)C(C)=[NH+]1.COc1nc(C)c(=O)n(O)c1Cc1c[nH]c2c(CC=C(C)C)cccc12.COc1nc(C)c(=O)n(O)c1Cc1c[nH]c2c(CC=C(C)C)cccc12.[Fe]
SELFIES: [C][O][C][=C][Branch2][Ring1][Branch2][C][C][=C][NH2+1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][O][Ring1][=C][NH1+1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=NH1+1][Ring2][Ring1][Branch2].[C][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Ring1][O].[C][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][Ring1][O].[Fe]
InChI: InChI=1S/3C20H23N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21,25H,9-10H2,1-4H3;/p+3
Topological polar surface area: 186.0
The molecule is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile.
IUPAC name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILES: CN=C(NC#N)NCCSCc1[nH]cnc1C
SELFIES: [C][N][=C][Branch1][Ring2][N][C][#N][N][C][C][S][C][C][NH1][C][=N][C][=Ring1][Branch1][C]
InChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
Topological polar surface area: 114.0
XLogP: 0.4
The molecule is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
IUPAC name: (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
SMILES: COc1cc([C@@H](O)[C@@H](O)CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][=C][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m0/s1
Topological polar surface area: 90.2
XLogP: -0.6
The molecule is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.
IUPAC name: 2-[4-(diaminomethylideneamino)butyl]guanidine
SMILES: N=C(N)NCCCCNC(=N)N
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
Topological polar surface area: 129.0
XLogP: -2.2
The molecule is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.
IUPAC name: [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3
Topological polar surface area: 52.6
XLogP: 6.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl] phosphate
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\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[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][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-2/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1
Topological polar surface area: 266.0
XLogP: 12.7
The molecule is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(=N)nc4O)O[C@@H]3CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][=Branch2][#Branch1][C@H1][C][C@H1][Branch2][=Branch1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][=Branch1][Ring2][C][=Branch1][C][=O][N][=C][Ring2][=Branch1][O][O]
InChI: InChI=1S/C38H50N13O23P3/c1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m0/s1
Topological polar surface area: 497.0
XLogP: -8.5
The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline.
IUPAC name: 1-[(5R)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILES: C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]
InChI: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
Topological polar surface area: 78.7
XLogP: 0.7
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
IUPAC name: ethyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC
SELFIES: [C][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][C][C]
InChI: InChI=1S/C24H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h8-9,11-12,14-15,17-18,20-21H,3-7,10,13,16,19,22-23H2,1-2H3/b9-8-,12-11-,15-14-,18-17-,21-20-
Topological polar surface area: 26.3
XLogP: 7.6
The molecule is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen 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@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H26N2O15P2/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/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1
Topological polar surface area: 251.0
XLogP: -4.8
The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.
IUPAC name: 6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILES: CCOCn1c(Cc2ccccc2)c(C(C)C)c(O)nc1=O
SELFIES: [C][C][O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring1][P][=O]
InChI: InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
Topological polar surface area: 58.6
XLogP: 2.6
The molecule is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
IUPAC name: 2-N-butan-2-yl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
SMILES: CCN=c1nc(Cl)[nH]c(=NC(C)CC)[nH]1
SELFIES: [C][C][N][=C][N][=C][Branch1][C][Cl][NH1][C][=Branch1][Branch2][=N][C][Branch1][C][C][C][C][NH1][Ring1][N]
InChI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
Topological polar surface area: 62.7
XLogP: 3.1
The molecule is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride.
IUPAC name: 2-(dimethylamino)ethyl (2R)-2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
SMILES: CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1
Topological polar surface area: 49.8
The molecule is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid.
IUPAC name: 3-(2,3-dihydroxyphenyl)propanoate
SMILES: O=C(O)CCc1cccc([O-])c1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1
Topological polar surface area: 80.6
XLogP: 1.6