introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-asparagine derivative that is the amide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-asparagine derivative.
IUPAC name: (2S)-2-amino-N-naphthalen-2-ylbutanediamide
SMILES: N=C(O)C[C@H](N)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
Topological polar surface area: 98.2
XLogP: 0.3
The molecule is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid, a hydroxy fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate.
IUPAC name: (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/b35-34-/t75?,76?,77-,78-/m1/s1
Topological polar surface area: 57.5
XLogP: 38.0
The molecule is an oxime O-ether that is the O-methyloxime of 2',4'-dichloro-2-(3-pyridyl)acetophenone. A fungicide used for control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an oxime O-ether and a member of pyridines.
IUPAC name: (Z)-1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine
SMILES: CO/N=C(/Cc1cccnc1)c1ccc(Cl)cc1Cl
SELFIES: [C][O][/N][=C][Branch1][#Branch2][/C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14-
Topological polar surface area: 34.5
XLogP: 2.5
The molecule is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. It is an aminopyrimidine and an organochlorine compound. It derives from a trimethoprim.
IUPAC name: 6-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILES: COc1cc(Cc2c(Cl)[nH]c(=N)[nH]c2=N)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][P][C][C][=C][Branch1][C][Cl][NH1][C][=Branch1][C][=N][NH1][C][Ring1][Branch2][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C]
InChI: InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)
Topological polar surface area: 106.0
XLogP: 2.3
The molecule is a triterpenoid that is (18alpha)-19,28-epoxyoleanane substituted by a hydroxy group at position 3. It is a triterpenoid, a cyclic ether and a secondary alcohol. It derives from a hydride of an oleanane.
IUPAC name: (1R,4R,5R,8R,10S,13R,14R,17R,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
SMILES: CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2C1OC3
SELFIES: [C][C][Branch1][C][C][C][C][C@][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][P][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][Ring1][C][C@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][=N][O][C][Ring2][Ring1][O]
InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24?,27+,28-,29-,30-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.1
The molecule is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine.
IUPAC name: [1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium;chloride
SMILES: CNC1(c2ccccc2Cl)CCCCC1=O.Cl
SELFIES: [C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O].[Cl]
InChI: InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
Topological polar surface area: 33.7
The molecule is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate.
IUPAC name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phosphonooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1
Topological polar surface area: 174.0
XLogP: -3.4
The molecule is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.
IUPAC name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1
SELFIES: [N][#C][C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][=C][Branch1][=C][C][N][=C][NH1][C][=N][C][=C][C][=Ring1][=Branch2][Ring1][Branch1][C][=N][Ring1][=C]
InChI: InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
Topological polar surface area: 83.2
XLogP: 2.1
The molecule is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a monoalkyl phosphate and a member of indoles.
IUPAC name: 3-(1H-indol-3-yl)propyl dihydrogen phosphate
SMILES: O=P(O)(O)OCCCc1c[nH]c2ccccc12
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)
Topological polar surface area: 82.6
XLogP: 1.0
The molecule is a 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a metabolite. It is a 3-acyl-sn-glycerol and a 1-monopalmitoylglycerol. It is an enantiomer of a 1-hexadecanoyl-sn-glycerol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1
Topological polar surface area: 66.8
XLogP: 6.3
The molecule is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1
Topological polar surface area: 91.7
XLogP: 3.1
The molecule is a polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It is a tetramine and a polyazaalkane.
IUPAC name: N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILES: NCCNCCNCCN
SELFIES: [N][C][C][N][C][C][N][C][C][N]
InChI: InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
Topological polar surface area: 76.1
XLogP: -2.5
The molecule is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid.
IUPAC name: 6-oxohexanoate
SMILES: O=CCCCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1
Topological polar surface area: 57.2
XLogP: 0.5
The molecule is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
Topological polar surface area: 127.0
XLogP: 1.5
The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group.
IUPAC name: 1-butyl-5-(hydroxymethyl)pyrrole-2-carbaldehyde
SMILES: CCCCn1c(C=O)ccc1CO
SELFIES: [C][C][C][C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][O]
InChI: InChI=1S/C10H15NO2/c1-2-3-6-11-9(7-12)4-5-10(11)8-13/h4-5,7,13H,2-3,6,8H2,1H3
Topological polar surface area: 42.2
XLogP: 0.8
The molecule is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.
IUPAC name: (2S,3R)-2-amino-3-hydroxybutanoate
SMILES: C[C@@H](O)[C@H](N)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1
Topological polar surface area: 86.4
XLogP: -2.3
The molecule is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan.
IUPAC name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][O][C@H1][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][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Topological polar surface area: 38.7
XLogP: 6.5
The molecule is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.
IUPAC name: [(2S,3R)-3-hydroxy-2-(nonadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1
Topological polar surface area: 108.0
XLogP: 14.4
The molecule is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+).
IUPAC name: nickel(2+);sulfate
SMILES: O=S(=O)([O-])[O-].[Ni+2]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Ni+2]
InChI: InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Topological polar surface area: 88.6
The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]docosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43-,44-,45+,46+/m0/s1
Topological polar surface area: 149.0
XLogP: 15.0
The molecule is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-icosenoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (E)-icos-2-enethioate
SMILES: CCCCCCCCCCCCCCCCC/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
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=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]
InChI: InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 3.7
The molecule is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of resorcinols, an aromatic ether and a member of catechols.
IUPAC name: 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
SMILES: Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
Topological polar surface area: 90.2
XLogP: 2.8
The molecule is a tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of a cis-dihomoaconitate(3-).
IUPAC name: (Z)-pent-1-ene-1,2,5-tricarboxylic acid
SMILES: O=C(O)/C=C(/CCCC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][=Branch2][/C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/b5-4-
Topological polar surface area: 112.0
XLogP: -0.3
The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:1(1-). It is a conjugate base of a 1-O-oleoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1
Topological polar surface area: 173.0
XLogP: 2.7
The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.
IUPAC name: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate
SMILES: O=C([O-])CCC1=CC=C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1
Topological polar surface area: 80.6
XLogP: -0.1
The molecule is a primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. It derives from a neamine(4+). It is a conjugate acid of a gamma-L-glutamylbutirosin B.
IUPAC name: (2S)-2-azaniumyl-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-azaniumyl-4-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoate
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N=C(O)[C@@H](O)CCN=C(O)CC[C@H]([NH3+])C(=O)O)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Branch1][#C][O][C@H1][C@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][C][NH3+1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+3/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1
Topological polar surface area: 387.0
XLogP: -9.7
The molecule is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+).
IUPAC name: trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium;diiodide
SMILES: C[n+]1c(C=C2C=CN(CCC[N+](C)(C)C)c3ccccc32)sc2ccccc21.[I-].[I-]
SELFIES: [C][N+1][=C][Branch2][Ring1][=N][C][=C][C][=C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O].[I-1].[I-1]
InChI: InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2
Topological polar surface area: 32.4
The molecule is a monoalkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic.
IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate
SMILES: O=P(O)(O)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
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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]
InChI: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
Topological polar surface area: 66.8
XLogP: 4.6