introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine.
IUPAC name: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][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@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8-,9-,10-,11+,12+,13?,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.
IUPAC name: (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILES: CC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][O]
InChI: InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
Topological polar surface area: 37.3
XLogP: 0.9
The molecule is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid.
IUPAC name: [(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
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][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,32,34,48H,6-14,16,18-19,23-27,29-31,33,35-47H2,1-5H3/b17-15-,22-20-,28-21-,34-32-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.6
The molecule is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite.
IUPAC name: (2R)-5-(diaminomethylideneamino)-2-[[4-(1H-indole-3-carbonyloxy)benzoyl]amino]pentanoic acid
SMILES: N=C(N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H23N5O5/c23-22(24)25-11-3-6-18(20(29)30)27-19(28)13-7-9-14(10-8-13)32-21(31)16-12-26-17-5-2-1-4-15(16)17/h1-2,4-5,7-10,12,18,26H,3,6,11H2,(H,27,28)(H,29,30)(H4,23,24,25)/t18-/m1/s1
Topological polar surface area: 173.0
XLogP: 1.5
The molecule is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch2][=Branch2][O][C][O][C@@H1][O][C@H1][Branch2][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][N][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1
Topological polar surface area: 644.0
XLogP: -18.1
The molecule is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose.
IUPAC name: (2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m0/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.
IUPAC name: 1-isocyanato-2-methylbenzene
SMILES: Cc1ccccc1N=C=O
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][=O]
InChI: InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
Topological polar surface area: 29.4
XLogP: 3.1
The molecule is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
IUPAC name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch2][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][#Branch1][O][C][C@H1][O][C@@H1][Branch2][#Branch1][C][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][Ring2][C][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C@][Ring2][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring2][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring1][O][O][C@@H1][Ring2][Branch1][=C][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch2][O]
InChI: InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
Topological polar surface area: 354.0
XLogP: -0.9
The molecule is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group.
IUPAC name: 5-(cyclopenta-1,3-dien-1-ylamino)-5-oxopentanoic acid;N,N-dimethylcyclopentanecarboxamide;iron
SMILES: CN(C)C(=O)[c-]1[cH-][cH-][cH-][cH-]1.O=C(O)CCCC(O)=Nc1ccc[cH-]1.[Fe]
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][C-1][CH1-1][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][CH1-1][Ring1][Branch1].[Fe]
InChI: InChI=1S/C10H12NO3.C8H10NO.Fe/c12-9(6-3-7-10(13)14)11-8-4-1-2-5-8;1-9(2)8(10)7-5-3-4-6-7;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14);3-6H,1-2H3;/q-1;-5;
Topological polar surface area: 86.7
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][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][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22-/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. It derives from an oscr#32. It is a conjugate acid of an oscr#32-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] 18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][=Branch2][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C45H80N7O21P3S/c1-30-31(53)25-32(54)44(70-30)67-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-35(56)77-24-22-47-34(55)20-21-48-42(59)39(58)45(2,3)27-69-76(65,66)73-75(63,64)68-26-33-38(72-74(60,61)62)37(57)43(71-33)52-29-51-36-40(46)49-28-50-41(36)52/h28-33,37-39,43-44,53-54,57-58H,4-27H2,1-3H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t30-,31+,32+,33+,37+,38+,39-,43+,44+/m0/s1
Topological polar surface area: 448.0
XLogP: 1.1
The molecule is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical.
IUPAC name: [(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILES: COP(=O)(OC)O/C(C)=C/C(=O)N(C)C
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C]
InChI: InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+
Topological polar surface area: 65.099
XLogP: 0.0
The molecule is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.
IUPAC name: 6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
SMILES: C[C@H]1CCC[C@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)O1
SELFIES: [C][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring1][=N][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13?/m0/s1
Topological polar surface area: 76.0
XLogP: 3.3
The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.
IUPAC name: N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
SMILES: N=C(N)NCCC[C@H](N=C(O)c1ccccc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m0/s1
Topological polar surface area: 123.0
XLogP: 2.6
The molecule is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.
IUPAC name: 1-[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]-3-[3-(diaminomethylideneamino)propyl]-4-oxoazetidine-2-carboxylic acid
SMILES: CC(C)(C)N=C(O)N1CCN(C(=O)N2C(=O)C(CCCNC(=N)N)C2C(=O)O)CC1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][O][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Ring1][N][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)
Topological polar surface area: 175.0
XLogP: -1.9
The molecule is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls.
IUPAC name: 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine
SMILES: Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(-c4ccccc4)cc3)n2)cc1
SELFIES: [F][C][=C][C][=C][Branch2][Ring2][P][C][N][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H26FN5O/c31-24-10-6-23(7-11-24)28-29(36(20-34-28)25-14-17-32-18-15-25)27-16-19-33-30(35-27)37-26-12-8-22(9-13-26)21-4-2-1-3-5-21/h1-13,16,19-20,25,32H,14-15,17-18H2
Topological polar surface area: 64.9
XLogP: 5.3
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid.
IUPAC name: 2-hydroxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1
Topological polar surface area: 60.4
XLogP: 8.1
The molecule is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.
IUPAC name: 2,5-dihydroxybenzaldehyde
SMILES: O=Cc1cc(O)ccc1O
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
Topological polar surface area: 57.5
XLogP: 1.2
The molecule is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.
IUPAC name: 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide
SMILES: OC(CCc1ccc(O)c(O)c1)=NCCCCNCCCN=C(O)CCc1ccc(O)c(O)c1
SELFIES: [O][C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=N][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34)
Topological polar surface area: 151.0
XLogP: 1.9
The molecule is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][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@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][S][O][C@@H1][Ring2][Branch1][=Branch2][O]
InChI: InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1
Topological polar surface area: 445.0
XLogP: -10.6
The molecule is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine.
IUPAC name: (2R)-2-amino-3-hexadecanoylsulfanylpropanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
Topological polar surface area: 106.0
XLogP: 4.4
The molecule is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol.
IUPAC name: (2R,3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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]
InChI: InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.
IUPAC name: 2,4-dinitrobenzenesulfonic acid
SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]
InChI: InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
Topological polar surface area: 154.0
XLogP: 0.5