introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.
IUPAC name: 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILES: CN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(=N)[nH]ccn34)C2)CC1
SELFIES: [C][N][C][C][N][Branch2][Branch1][#Branch1][C][C][C][Branch2][Ring2][=N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][C][=Branch1][C][=N][NH1][C][=C][N][Ring2][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)
Topological polar surface area: 75.6
XLogP: 4.5
The molecule is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
IUPAC name: 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=Cc4[o+]c5ccccc5n4C)C=C3)C=C2)[o+]c2ccccc21
SELFIES: [C][N][C][Branch2][Branch1][=C][C][=C][C][=C][N][Branch2][Ring2][P][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][C][=Branch1][S][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring1][P][C][=C][Ring2][Ring2][=Branch1][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S]
InChI: InChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4
Topological polar surface area: 32.7
XLogP: 6.6
The molecule is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate.
IUPAC name: (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1=O
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+
Topological polar surface area: 74.6
XLogP: 3.6
The molecule is an isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position. It has a role as an antiviral agent. It is a member of isoxazoles and a member of monochlorobenzenes.
IUPAC name: 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILES: Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1
SELFIES: [C][C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][O][Cl][O][N][=Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
Topological polar surface area: 56.8
XLogP: 4.0
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-).
IUPAC name: (E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][S][O][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1
Topological polar surface area: 96.2
XLogP: 2.0
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoate
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H106O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h41-46,48-53,55-58,60-62H,7-40H2,1-6H3,(H,64,65,66)/t41-,42-,43-,44-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1
Topological polar surface area: 253.0
XLogP: 16.9
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
IUPAC name: 2-[2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
SMILES: O=C([O-])CC1CCC(=O)C1C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C][O]
InChI: InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-
Topological polar surface area: 77.4
XLogP: 1.0
The molecule is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.
IUPAC name: (1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane
SMILES: C=C[C@]1(C)CCC(=C(C)C)C[C@H]1C(=C)C
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=C][C]
InChI: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1
Topological polar surface area: 0.0
XLogP: 5.4
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][=N]
InChI: InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
Topological polar surface area: 144.0
XLogP: 2.8
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).
IUPAC name: (E)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-4-oxobut-2-enoic acid
SMILES: C/C(=C\C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)O
SELFIES: [C][/C][=Branch2][#Branch1][Branch2][=C][\C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.5
The molecule is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.
IUPAC name: 1-isocyanato-2,3-dimethylbenzene
SMILES: Cc1cccc(N=C=O)c1C
SELFIES: [C][C][=C][C][=C][C][Branch1][Ring2][N][=C][=O][=C][Ring1][=Branch2][C]
InChI: InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
Topological polar surface area: 29.4
XLogP: 3.5
The molecule is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.
IUPAC name: phthalazine
SMILES: c1ccc2cnncc2c1
SELFIES: [C][=C][C][=C][C][=N][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
Topological polar surface area: 25.8
XLogP: 0.6
The molecule is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral.
IUPAC name: (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
SMILES: CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][C][Branch1][C][C][C][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][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 116.0
XLogP: -0.5
The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 6-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]hexanoate
SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(O)=NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F
SELFIES: [C][C][C][=C][Branch1][C][C][N][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=N+1][Ring2][Ring1][=Branch2][B-1][Ring2][Ring1][=N][Branch1][C][F][F]
InChI: InChI=1S/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)
Topological polar surface area: 101.0
The molecule is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).
IUPAC name: 2-[[amino-(phosphonoamino)methylidene]amino]acetic acid
SMILES: N=C(NCC(=O)O)NP(=O)(O)O
SELFIES: [N][=C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O][N][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)
Topological polar surface area: 145.0
XLogP: -2.8
The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles.
IUPAC name: 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
Topological polar surface area: 86.4
XLogP: 3.1
The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
IUPAC name: 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILES: O=P(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
SELFIES: [O][=P][Branch2][Branch1][=N][O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2
Topological polar surface area: 51.2
XLogP: 5.3
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17.
IUPAC name: (E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][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][Branch1][O]
InChI: InChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/p-1/b10-8+/t13-,14+,15+,17+/m0/s1
Topological polar surface area: 99.0
XLogP: 3.2
The molecule is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).
IUPAC name: (2R,3S)-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]-3-hydroxypropanoic acid
SMILES: CC(=O)N(O)CCC[C@H](N=C(O)[C@H](CCCN(O)C(C)=O)N=C(O)[C@@H](N)CCCN(O)C(C)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2ccc(=N)n(C)c2=O)[C@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][S][C@@H1][Branch1][S][N][C][=C][C][=Branch1][C][=N][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C36H59N11O17S/c1-17(49)45(62)12-5-8-20(37)30(55)39-21(9-6-13-46(63)18(2)50)31(56)40-22(10-7-14-47(64)19(3)51)32(57)41-23(16-48)33(58)42-25(35(59)60)26(52)29-27(53)28(54)34(65-29)44-15-11-24(38)43(4)36(44)61/h11,15,20-23,25-29,34,38,48,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,59,60)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1
Topological polar surface area: 455.0
XLogP: -8.8
The molecule is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-).
IUPAC name: 2-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioate
SMILES: N=c1nc([O-])c2c([nH]1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)O)cc3)CN21
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2
Topological polar surface area: 195.0
XLogP: 0.8
The molecule is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
SMILES: C[C@H](CCC([O-])=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
Topological polar surface area: 135.0
XLogP: 3.5
The molecule is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-).
IUPAC name: 2-formylpentanedioic acid
SMILES: O=CC(CCC(=O)O)C(=O)O
SELFIES: [O][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)
Topological polar surface area: 91.7
XLogP: -0.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate.
IUPAC name: [(3aR,5R,6R,6aR)-6-hydroxy-2-oxido-2-oxo-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@@H]2OP(=O)([O-])O[C@@H]2[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 161.0
XLogP: -4.0
The molecule is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and an aromatic ketone. It derives from a filicinic acid.
IUPAC name: 2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILES: CC(=O)C1=C(O)C(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)=C(O)C(C)(CC=C(C)C)C1=O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring1][C][C][=C][Branch1][C][O][C][=C][Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-21(31)16-9-10-27(5,6)36-24(16)19(14(3)29)22(17)32/h8-10,31-34H,11-12H2,1-7H3
Topological polar surface area: 141.0
XLogP: 4.5