introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.
IUPAC name: methyl 3-[2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES: COC(=O)C(CC1=CC2C(C=C1)NC(c1c(Cl)cccc1Cl)CC2Sc1ccccc1)N=C(O)OC(C)(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C][C][=C][C][C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)
Topological polar surface area: 102.0
XLogP: 6.8
The molecule is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.
IUPAC name: 1H-indol-5-ol
SMILES: Oc1ccc2[nH]ccc2c1
SELFIES: [O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
Topological polar surface area: 36.0
XLogP: 2.0
The molecule is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.
IUPAC name: (3S,3aS,5R)-8-(hydroperoxymethyl)-3-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILES: C=C(C)[C@@H]1CCC(COO)=C2CC[C@H](C)[C@@H]2C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][Ring2][C][O][O][=C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=C]
InChI: InChI=1S/C15H24O2/c1-10(2)12-5-6-13(9-17-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1
Topological polar surface area: 29.5
XLogP: 3.4
The molecule is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid.
IUPAC name: (3S)-3,7-dimethyloct-6-enoate
SMILES: CC(C)=CCC[C@H](C)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1
Topological polar surface area: 40.1
XLogP: 3.7
The molecule is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin.
IUPAC name: (2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21
SELFIES: [O][=C][C][C@@H1][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][O][C][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][Ring1][O][C][=C][C][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][C][=C][Ring2][Ring1][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
Topological polar surface area: 245.0
XLogP: -1.8
The molecule is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid.
IUPAC name: (17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILES: CC[C@@]1(O)CCC2C3CCC4CCCCC4(C)C3CCC21C
SELFIES: [C][C][C@@][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1
Topological polar surface area: 20.2
XLogP: 6.6
The molecule is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(12-methyltetradecanoyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate
SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][#C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1
Topological polar surface area: 123.0
XLogP: 15.2
The molecule is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide.
IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzenesulfonamide
SMILES: Cc1cc(NS(=O)(=O)c2ccc(N=O)cc2)no1
SELFIES: [C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2][=N][O][Ring1][P]
InChI: InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)
Topological polar surface area: 110.0
XLogP: 0.9
The molecule is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-).
IUPAC name: (2R)-2-(carbamoylamino)-2-phenylacetic acid
SMILES: N=C(O)N[C@@H](C(=O)O)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/t7-/m1/s1
Topological polar surface area: 92.4
XLogP: 0.3
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-17-[(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81+,82-,83-,84-,85+,86-/m1/s1
Topological polar surface area: 77.8
XLogP: 41.0
The molecule is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][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@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)19(44)21(46)30(50-7)58-27-26(57-31-22(47)20(45)15(40)9(3-34)53-31)18(43)12(6-37)54-32(27)55-24-13(33-8(2)38)29(52-11(5-36)16(24)41)56-25-17(42)10(4-35)51-28(49)23(25)48/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28?,29-,30-,31-,32-/m0/s1
Topological polar surface area: 416.0
XLogP: -8.5
The molecule is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
IUPAC name: pyrazine
SMILES: c1cnccn1
SELFIES: [C][=C][N][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
Topological polar surface area: 25.8
XLogP: -0.2
The molecule is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.
IUPAC name: 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILES: CC1(C)NC(=N)NC(=N)N1c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
Topological polar surface area: 80.0
XLogP: 1.0
The molecule is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is an azide, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid.
IUPAC name: 2-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide
SMILES: [N-]=[N+]=NC(=O)Cc1cc(Br)c(O)c([N+](=O)[O-])c1
SELFIES: [N-1][=N+1][=N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C8H5BrN4O4/c9-5-1-4(3-7(14)11-12-10)2-6(8(5)15)13(16)17/h1-2,15H,3H2
Topological polar surface area: 97.5
XLogP: 3.4
The molecule is an alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 2-aminooctanoic acid.
IUPAC name: 2-aminooctanoate
SMILES: CCCCCCC(N)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/p-1
Topological polar surface area: 66.2
XLogP: 0.2
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxyhexanoic acid and a coenzyme A. It is a conjugate acid of a (S)-3-hydroxyhexanoyl-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] (3S)-3-hydroxyhexanethioate
SMILES: CCC[C@H](O)CC(=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@H1][Branch1][C][O][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/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1
Topological polar surface area: 409.0
XLogP: -5.1
The molecule is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.
IUPAC name: (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
SMILES: O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch2]
InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
Topological polar surface area: 118.0
XLogP: -2.4
The molecule is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a glycine.
IUPAC name: 2-aminoacetate
SMILES: NCC(=O)[O-]
SELFIES: [N][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1
Topological polar surface area: 66.2
XLogP: -2.8
The molecule is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
IUPAC name: (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILES: CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
SELFIES: [C][C][C][=Branch2][Ring2][=N][=C][/C@H1][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][/C][=C][/C@@H1][O][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][#Branch1][C]
InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Topological polar surface area: 101.0
XLogP: 7.9
The molecule is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone.
IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-methylidene-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILES: C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C@@][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@@][Ring1][Branch2][O][C@H1][Ring1][Ring1][C@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1
Topological polar surface area: 38.8
XLogP: 2.8
The molecule is a 2-fluorophenylalanine that has L-configuration. It is a 2-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 2-fluoro-D-phenylalanine.
IUPAC name: (2S)-2-amino-3-(2-fluorophenyl)propanoic acid
SMILES: N[C@@H](Cc1ccccc1F)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.3
The molecule is a mixture obtained by combining ammonium sulfate and urea. It has a role as a fertilizer. It contains an ammonium sulfate and a urea.
IUPAC name: diazanium;urea;sulfate
SMILES: N.N.N=C(N)O.O=S(=O)(O)O
SELFIES: [N].[N].[N][=C][Branch1][C][N][O].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH4N2O.2H3N.H2O4S/c2-1(3)4;;;1-5(2,3)4/h(H4,2,3,4);2*1H3;(H2,1,2,3,4)
Topological polar surface area: 160.0
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide.
IUPAC name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILES: CC(C)c1nc(CN(C)C(O)=N[C@@H](CCN2CCOCC2)C(O)=N[C@H](CC[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)Cc2ccccc2)cs1
SELFIES: [C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][=Branch1][C][N][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][=N][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Branch1][Ring1]
InChI: InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
Topological polar surface area: 195.0
XLogP: 5.7
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1cc([C@H]2Oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch2][Ring2][=N][C@H1][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][#Branch1][O][=C][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1
Topological polar surface area: 107.0
XLogP: 7.6