introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][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][Branch1][C][C][C]
InChI: InChI=1S/C46H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-27-24-22-19-20-23-26-29-32-37(2)3/h30,33,37-44,46,48-53H,4-29,31-32,34-36H2,1-3H3,(H,47,54)/b33-30+/t38-,39+,40?,41+,42+,43-,44+,46+/m0/s1
Topological polar surface area: 169.0
XLogP: 13.5
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][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][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
Topological polar surface area: 228.0
XLogP: 10.2
The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-).
IUPAC name: [(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
Topological polar surface area: 261.0
XLogP: -7.0
The molecule is a tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, a member of phenols, an organic heterotetracyclic compound and a tetracyclic triterpenoid.
IUPAC name: (3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2]
InChI: InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3/t16-,21-/m0/s1
Topological polar surface area: 55.8
XLogP: 4.0
The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (S)-NADPHX(4-).
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)CC1
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][=C]
InChI: InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 384.0
XLogP: -7.4
The molecule is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine.
IUPAC name: (1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
SMILES: C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][C@@H1][C][C@@][Branch1][=Branch1][O][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][=Branch1][Branch1][C][C][O][C@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1
Topological polar surface area: 103.0
XLogP: -0.3
The molecule is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent.
IUPAC name: 2-aminoethyl [(2R)-2,3-dihexadecoxypropyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1
Topological polar surface area: 100.0
XLogP: 11.0
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-16-[(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[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@H1][C][C@H1][Ring1][Ring1][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/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,82-,83+/m0/s1
Topological polar surface area: 77.8
XLogP: 39.6
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(tetradecanoylamino)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCC)OC(=O)CCCCCCC/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][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/p-1/b26-24-,27-25-/t52-/m1/s1
Topological polar surface area: 140.0
XLogP: 19.3
The molecule is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has a role as an epitope and an insecticide. It is an organochlorine pesticide, an arenesulfonic acid, a dichlorobenzene and a member of phenylureas. It derives from a 1,3-diphenylurea. It is a conjugate acid of a sulcofuronate.
IUPAC name: 5-chloro-2-[4-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]benzenesulfonic acid
SMILES: O=S(=O)(O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(O)=Nc1ccc(Cl)c(Cl)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)
Topological polar surface area: 113.0
XLogP: 5.3
The molecule is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-).
IUPAC name: (6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoic acid
SMILES: O=C(O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O]
InChI: InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+
Topological polar surface area: 77.8
XLogP: 3.3
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3. It is a monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 5(S),8(R)-DiHODE.
IUPAC name: (5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\[C@H](O)CC[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.4
The molecule is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker.
IUPAC name: (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES: O[C@@H]1[C@@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
SELFIES: [O][C@@H1][C@@H1][Branch1][C][O][C@@H1][O][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 79.2
XLogP: -2.1
The molecule is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.
IUPAC name: (2S,3S)-3-hydroxypyrrolidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@H]1NCC[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][N][C][C][C@@H1][Ring1][Branch1][O]
InChI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Topological polar surface area: 77.0
XLogP: -2.5
The molecule is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a cholinergic antagonist and a H1-receptor antagonist. It contains a diphenylpyraline.
IUPAC name: 4-benzhydryloxy-1-methylpiperidin-1-ium;chloride
SMILES: CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
SELFIES: [C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2].[Cl]
InChI: InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H
Topological polar surface area: 13.7
The molecule is a dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a glycine.
IUPAC name: (3S)-3-amino-4-(carboxymethylamino)-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1
Topological polar surface area: 130.0
XLogP: -4.5
The molecule is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
IUPAC name: (4R)-4-[(1R,3S,5R,8S,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 4.6
The molecule is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound.
IUPAC name: 4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
SMILES: NCCCOCCOCCOCCCN=C(O)CCC(=O)O
SELFIES: [N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28N2O6/c15-5-1-7-20-9-11-22-12-10-21-8-2-6-16-13(17)3-4-14(18)19/h1-12,15H2,(H,16,17)(H,18,19)
Topological polar surface area: 120.0
XLogP: -4.0
The molecule is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide.
IUPAC name: phosphane
SMILES: P
SELFIES: [P]
InChI: InChI=1S/H3P/h1H3
Topological polar surface area: 0.0
XLogP: -0.1
The molecule is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has a role as a biological pigment. It derives from a 2,3,6-trihydroxypyridine. It is a conjugate acid of a nicotine blue(2-).
IUPAC name: 5-(2,5-dihydroxy-6-oxo-1H-pyridin-3-yl)pyridine-2,3,6-trione
SMILES: O=C1C=C(c2cc(O)c(O)nc2O)C(O)=NC1=O
SELFIES: [O][=C][C][=C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][N][=C][Ring1][Branch2][O][C][Branch1][C][O][=N][C][Ring1][S][=O]
InChI: InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13H,(H2,11,15,17)(H,12,16,18)
Topological polar surface area: 133.0
XLogP: -1.6
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity against Spodoptera littoralis. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][=C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Ring2][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=C][C][O][Ring1][Ring1]
InChI: InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15?,16-,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1
Topological polar surface area: 130.0
XLogP: 3.0
The molecule is a carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a monocarboxylic acid amide, a pyrrolidinecarboxamide and a L-proline derivative.
IUPAC name: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILES: CCC[C@@H]1C[C@@H](C(O)=N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
SELFIES: [C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
Topological polar surface area: 148.0
XLogP: 0.2
The molecule is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine.
IUPAC name: 3,4-dimethylaniline
SMILES: Cc1ccc(N)cc1C
SELFIES: [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
Topological polar surface area: 26.0
XLogP: 2.5
The molecule is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-).
IUPAC name: bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 481.0
XLogP: -9.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP.
IUPAC name: (2-amino-3-hydroxy-4-methylbenzoyl) [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Cc1ccc(C(=O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(N)c1[O-]
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][N][C][=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][C][Branch1][C][N][=C][Ring2][Ring1][S][O-1]
InChI: InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/p-1/t9-,13-,14-,17-/m1/s1
Topological polar surface area: 241.0
XLogP: -1.5