introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc([O-])c21
SELFIES: [C][N+1][=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-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][=Branch1][O][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][Ring2][Branch1][C]
InChI: InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 403.0
XLogP: -8.1
The molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.
IUPAC name: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
SMILES: Cc1cccc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)c1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
Topological polar surface area: 109.0
XLogP: 2.7
The molecule is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.
IUPAC name: (11R)-7-chloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-11-carboxamide
SMILES: CN=C(O)[C@@]1(O)C(=O)n2c(c(OC)c3ccccc32)-c2[nH]c3ccc(Cl)cc3c21
SELFIES: [C][N][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch1][S][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H16ClN3O4/c1-23-19(26)21(28)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)20(21)27/h3-9,24,28H,1-2H3,(H,23,26)/t21-/m1/s1
Topological polar surface area: 96.4
XLogP: 3.3
The molecule is a macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound.
IUPAC name: (1S,3S,6'R,7S,8E,15R,16R,17S,18R,19R,20S,21R,22E,26S,28R,30R)-17-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILES: CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4CC[C@H](N(C)C)[C@H](C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1
SELFIES: [C][C][C@@H1][Branch1][C][O][C][C@H1][C][C][C][C@@][Branch2][Branch2][Ring1][C][C@@H1][O][C][=Branch1][C][=O][/C][=C][/C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][C][/C][=C][/C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#Branch1][Branch1][C][O][C][C@H1][Branch1][Branch1][O][Ring2][Branch1][Ring2][C@H1][Ring2][Branch1][Ring1][C][O][Ring2][Branch1][O]
InChI: InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+/t30-,31+,32-,33+,34+,35+,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+,48+,49-/m0/s1
Topological polar surface area: 217.0
XLogP: 4.7
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-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] (3R,8Z,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-8,11,14,17,20,23-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC[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][\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][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/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.4
The molecule is a peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Glu.
IUPAC name: (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1
Topological polar surface area: 177.0
XLogP: -2.3
The molecule is a long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has a role as a metabolite. It is a 3-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoate.
IUPAC name: 3-hydroxyicosanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)
Topological polar surface area: 57.5
XLogP: 7.9
The molecule is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a nonanoic acid.
IUPAC name: 9-hydroxynonanoic acid
SMILES: O=C(O)CCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
Topological polar surface area: 57.5
XLogP: 0.4
The molecule is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][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][O][C@@H1][Ring2][Ring2][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1
Topological polar surface area: 423.0
XLogP: -9.4
The molecule is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is a conjugate base of a 2-oxosuccinamic acid.
IUPAC name: 4-amino-2,4-dioxobutanoate
SMILES: N=C([O-])CC(=O)C(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1
Topological polar surface area: 100.0
XLogP: -0.6
The molecule is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1S)-1-phenylethanamine. It is an enantiomer of a (1R)-1-phenylethanaminium.
IUPAC name: [(1S)-1-phenylethyl]azanium
SMILES: C[C@H]([NH3+])c1ccccc1
SELFIES: [C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1
Topological polar surface area: 27.6
XLogP: 1.2
The molecule is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid.
IUPAC name: 2-pentanoyloxybenzoic acid
SMILES: CCCCC(=O)Oc1ccccc1C(=O)O
SELFIES: [C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
Topological polar surface area: 63.6
XLogP: 2.6
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#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-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] 19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(=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][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][N][O]
InChI: InChI=1S/C46H82N7O21P3S/c1-31-32(54)26-33(55)45(71-31)68-24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-36(57)78-25-23-48-35(56)21-22-49-43(60)40(59)46(2,3)28-70-77(66,67)74-76(64,65)69-27-34-39(73-75(61,62)63)38(58)44(72-34)53-30-52-37-41(47)50-29-51-42(37)53/h29-34,38-40,44-45,54-55,58-59H,4-28H2,1-3H3,(H,48,56)(H,49,60)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/t31-,32+,33+,34+,38+,39+,40-,44+,45+/m0/s1
Topological polar surface area: 448.0
XLogP: 1.6
The molecule is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent.
IUPAC name: [(1R)-1-[(3S,6S,9S,12S,15S,18Z,21S,24S,27S,30S,33R,36S,39S)-21-benzyl-24,27-bis[(2S)-butan-2-yl]-36-[3-(diaminomethylideneamino)propyl]-18-ethylidene-9,30-bis[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-12-yl]ethyl] acetate
SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@@H](C)OC(C)=O)N=C(O)[C@H](C(C)C)N=C1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Branch2][Branch1][O]
InChI: InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38-,39-,40+,41+,42+,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
Topological polar surface area: 501.0
XLogP: 4.5
The molecule is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
IUPAC name: (1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILES: CC(=O)[C@@]12OC(C)(c3ccccc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][N][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][=N][C]
InChI: InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1
Topological polar surface area: 52.6
XLogP: 4.6
The molecule is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a hydrochloride.
IUPAC name: 6-[[2-[anilino(phenyl)carbamoyl]-2-hydroxyhexanoyl]amino]hexylazanium;chloride
SMILES: CCCCC(O)(C(=O)N(Nc1ccccc1)c1ccccc1)C(O)=NCCCCCCN.Cl
SELFIES: [C][C][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][C][C][C][N].[Cl]
InChI: InChI=1S/C25H36N4O3.ClH/c1-2-3-18-25(32,23(30)27-20-13-5-4-12-19-26)24(31)29(22-16-10-7-11-17-22)28-21-14-8-6-9-15-21;/h6-11,14-17,28,32H,2-5,12-13,18-20,26H2,1H3,(H,27,30);1H
Topological polar surface area: 109.0
The molecule is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
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][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1
Topological polar surface area: 195.0
XLogP: 11.2
The molecule is a norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol.
IUPAC name: 4-[(2R,4S,5S)-5-hydroxy-2-(4-hydroxyphenyl)oxan-4-yl]benzene-1,2-diol
SMILES: Oc1ccc([C@H]2C[C@@H](c3ccc(O)c(O)c3)[C@H](O)CO2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1
Topological polar surface area: 90.2
XLogP: 1.8
The molecule is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.
IUPAC name: (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Branch2][C][C][C@@][O][C@@H1][Ring1][Ring1][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][C@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
Topological polar surface area: 76.8
XLogP: 2.9
The molecule is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It derives from a hydride of a (2S)-flavan.
IUPAC name: (2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILES: OC1C[C@@H](c2ccccc2)Oc2ccccc21
SELFIES: [O][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1
Topological polar surface area: 29.5
XLogP: 2.7
The molecule is a serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion.
IUPAC name: (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminopropanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][N][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][S][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/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1
Topological polar surface area: 251.0
XLogP: -7.2