introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-tetradecenoic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is a long-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.
IUPAC name: (E,13R)-13-hydroxytetradec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H26O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h10,12-13,15H,2-9,11H2,1H3,(H,16,17)/b12-10+/t13-/m1/s1
Topological polar surface area: 57.5
XLogP: 4.2
The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a difluorobenzene.
IUPAC name: [5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
SMILES: O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccncc2)CC1
SELFIES: [O][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][#C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C21H19F2N3O3/c22-17-2-1-3-18(23)20(17)28-13-16-12-19(25-29-16)21(27)26-10-6-15(7-11-26)14-4-8-24-9-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2
Topological polar surface area: 68.5
XLogP: 3.0
The molecule is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.
IUPAC name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][O][C]
InChI: InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
Topological polar surface area: 211.0
XLogP: 9.0
The molecule is an arsine, a member of arsanes and a mononuclear parent hydride. It is a conjugate base of an arsonium. It is a conjugate acid of an arsanide.
IUPAC name: arsane
SMILES: [AsH3]
SELFIES: [AsH3]
InChI: InChI=1S/AsH3/h1H3
Topological polar surface area: 0.0
The molecule is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.
IUPAC name: (4-nitrophenyl) hydrogen sulfate
SMILES: O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
Topological polar surface area: 118.0
XLogP: 0.8
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-3,6-dideoxy-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)CC1=O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1
Topological polar surface area: 263.0
XLogP: -5.6
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][S][O]
InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1
Topological polar surface area: 180.0
XLogP: -2.8
The molecule is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is an O-acyl-L-carnitine and an O-pimelylcarnitine.
IUPAC name: (3R)-3-(6-carboxyhexanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H25NO6/c1-15(2,3)10-11(9-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m1/s1
Topological polar surface area: 104.0
XLogP: 1.1
The molecule is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite.
IUPAC name: 2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILES: CC(O)C(=O)C1CNc2[nH]c(=N)nc(O)c2N1
SELFIES: [C][C][Branch1][C][O][C][=Branch1][C][=O][C][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][Ring1][N]
InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)
Topological polar surface area: 129.0
XLogP: -1.6
The molecule is a member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is a member of benzamides, an enamide, an aryl sulfide, a dimethoxybenzene, a member of monochlorobenzenes, a substituted aniline and a secondary carboxamide.
IUPAC name: N-[3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILES: COc1cc(OC)c(N=C(O)C(C)Sc2ccc(NC(=O)C(=Cc3ccccc3)N=C(O)c3ccccc3)cc2)cc1Cl
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Branch1][Branch1][N][=C][Branch1][C][O][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Branch2][Cl]
InChI: InChI=1S/C33H30ClN3O5S/c1-21(31(38)36-27-19-26(34)29(41-2)20-30(27)42-3)43-25-16-14-24(15-17-25)35-33(40)28(18-22-10-6-4-7-11-22)37-32(39)23-12-8-5-9-13-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)
Topological polar surface area: 131.0
XLogP: 6.6
The molecule is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is a 6-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (2Z,4E)-4-hydroxymuconic semialdehyde.
IUPAC name: (1E,4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
SMILES: O=C(O)/C=C\C(=O)/C=C/[O-]
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][/C][=C][/O-1]
InChI: InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/p-1/b2-1-,4-3+
Topological polar surface area: 77.4
XLogP: 0.2
The molecule is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from an allolactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)17(32-4)30-3-6-9(23)12(26)15(16(29)31-6)34-18-14(28)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11+,12+,13-,14-,15-,16?,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CN1CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2[nH]c(=N)nc([O-])c21
SELFIES: [C][N][C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/p-3/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 245.0
XLogP: -5.3
The molecule is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes.
IUPAC name: N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILES: Oc1cc2c(cc1O)CN(C(S)=NCCc1ccc(Cl)cc1)CCC2
SELFIES: [O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch2][Ring1][Ring1][C][Branch1][C][S][=N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
Topological polar surface area: 87.8
XLogP: 3.9
The molecule is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.
IUPAC name: 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate
SMILES: CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
InChI: InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
Topological polar surface area: 29.5
XLogP: 5.5
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-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-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] (2S)-3-hydroxy-2-methylpropanethioate
SMILES: C[C@@H](CO)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@@H1][Branch1][Ring1][C][O][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/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
Topological polar surface area: 409.0
XLogP: -5.8
The molecule is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium.
IUPAC name: 3-aminopropyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
SMILES: C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][S+1][Branch1][Branch1][C][C][C][N][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]
InChI: InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1
Topological polar surface area: 146.0
XLogP: -0.8
The molecule is a branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][#Branch2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Branch1][Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][=Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][O][O]
InChI: InChI=1S/C54H91N3O39/c1-12-26(67)32(73)35(76)50(82-12)93-43-24(56-15(4)65)47(81)84-21(10-62)41(43)91-53-39(80)46(30(71)19(8-60)86-53)96-49-25(57-16(5)66)44(94-51-36(77)33(74)27(68)13(2)83-51)42(22(11-63)89-49)92-54-38(79)45(29(70)18(7-59)87-54)95-48-23(55-14(3)64)31(72)40(20(9-61)88-48)90-52-37(78)34(75)28(69)17(6-58)85-52/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-/m0/s1
Topological polar surface area: 651.0
XLogP: -14.4
The molecule is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+).
IUPAC name: [7-(dimethylamino)-3,4-dioxo-10H-phenoxazine-1-carbonyl]azanium;chloride
SMILES: CN(C)c1ccc2[nH]c3c(C(=N)O)cc(=O)c(=O)c=3oc2c1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][NH1][C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Ring1][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1].[Cl]
InChI: InChI=1S/C15H13N3O4.ClH/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20;/h3-6,17H,1-2H3,(H2,16,21);1H
Topological polar surface area: 103.0
The molecule is a organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and an organonitrogen heterocyclic compound.
IUPAC name: 1H-imidazo[4,5-d]pyridazin-2-amine
SMILES: N=c1[nH]c2cnncc2[nH]1
SELFIES: [N][=C][NH1][C][=C][N][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI: InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10)
Topological polar surface area: 80.5
XLogP: -0.9
The molecule is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has a role as a metabolite. It derives from a salicyluric acid.
IUPAC name: 2-[(5-amino-2-hydroxybenzoyl)amino]acetic acid
SMILES: Nc1ccc(O)c(C(O)=NCC(=O)O)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][Branch1][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][=C][Ring1][=C]
InChI: InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)
Topological polar surface area: 113.0
XLogP: 0.3
The molecule is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane.
IUPAC name: (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch2][C][C@@][Ring1][#C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
Topological polar surface area: 40.5
XLogP: 9.1
The molecule is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3