introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'
IUPAC name: 2-methoxy-4-nitrobenzenediazonium
SMILES: COc1cc([N+](=O)[O-])ccc1[N+]#N
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N+1][#N]
InChI: InChI=1S/C7H6N3O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8/h2-4H,1H3/q+1
Topological polar surface area: 83.2
XLogP: 2.8
The molecule is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.
IUPAC name: 4-oxo-4-phenylbutanoic acid
SMILES: O=C(O)CCC(=O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
IUPAC name: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.
IUPAC name: pyridine-3-carboxylate
SMILES: O=C([O-])c1cccnc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1
Topological polar surface area: 53.0
XLogP: 0.9
The molecule is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide.
IUPAC name: 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3
SELFIES: [C][=C][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][C][C@@H1][Ring2][Ring1][N][C][C][Ring2][Ring1][N]
InChI: InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1
Topological polar surface area: 124.0
XLogP: 3.5
The molecule is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate.
IUPAC name: 4,5,7-trihydroxy-3-(2,4,5-trihydroxy-7,8-dioxonaphthalen-1-yl)naphthalene-1,2-dione
SMILES: O=C1C=C(O)c2c(O)cc(O)c(C3=C(O)c4c(O)cc(O)cc4C(=O)C3=O)c2C1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=O]
InChI: InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-25,29H
Topological polar surface area: 190.0
XLogP: 1.1
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).
IUPAC name: (2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
SMILES: Nc1c(C(O)=N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][=C][N][Ring1][S][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
Topological polar surface area: 264.0
XLogP: -4.3
The molecule is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate.
IUPAC name: [oxido-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+
Topological polar surface area: 122.0
XLogP: 20.9
The molecule is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-).
IUPAC name: 1-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(O)c1ccccc1C2O
SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch2][Ring2][Ring2][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][O]
InChI: InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
Topological polar surface area: 330.0
XLogP: 2.6
The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
IUPAC name: (3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol
SMILES: CSC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O[C@H]5[C@H](O)[C@@H](OC[C@H]6OC(O)[C@@H](O)[C@@H]6O)O[C@@H]5CO[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H]1O
SELFIES: [C][S][C][C@H1][O][C@H1][Branch2][=Branch2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][S][O][C][C@H1][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch2][Branch1][=C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][O][C@@H1][Ring1][S][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O][O][C@@H1][Ring2][Branch1][#C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H70O33S/c1-76-9-17-21(50)28(57)40(71-17)72-31-13(5-46)68-36(29(58)24(31)53)61-7-15-20(49)27(56)39(69-15)75-34-23(52)12(4-45)67-42(34)73-32-16(70-37(30(32)59)62-6-14-19(48)25(54)35(60)64-14)8-63-41-33(22(51)11(3-44)66-41)74-38-26(55)18(47)10(2-43)65-38/h10-60H,2-9H2,1H3/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+,35?,36+,37+,38+,39+,40-,41+,42-/m1/s1
Topological polar surface area: 528.0
XLogP: -10.8
The molecule is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-).
IUPAC name: (5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoic acid
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]
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)/b7-6-,11-9-/t16-,17-/m0/s1
Topological polar surface area: 77.8
XLogP: 3.8
The molecule is a binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has a role as an Aspergillus metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a binaphthopyran. It is a conjugate acid of an ustilaginoidin A(2-).
IUPAC name: 4,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one
SMILES: Cc1cc(O)c2c(O)c3c(O)cc(=O)c(-c4c(=O)cc(O)c5c(O)c6c(O)cc(C)oc6cc45)c3cc2o1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=C][C][=Ring2][Ring1][Ring1][Ring1][=N][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][S][O][Ring2][Ring2][Branch1]
InChI: InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3
Topological polar surface area: 174.0
XLogP: 0.5
The molecule is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 137.0
XLogP: 1.1
The molecule is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-(5-aminopentoxy)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OCCCCCN)O[C@H](CO)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][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][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][N][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][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][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][#C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C43H76N2O29/c1-13-21(51)25(55)29(59)39(64-13)71-34-19(12-49)68-38(63-8-6-4-5-7-44)20(45-15(3)50)35(34)72-41-31(61)28(58)33(18(11-48)69-41)70-42-32(62)36(22(52)14(2)65-42)73-43-37(27(57)24(54)17(10-47)67-43)74-40-30(60)26(56)23(53)16(9-46)66-40/h13-14,16-43,46-49,51-62H,4-12,44H2,1-3H3,(H,45,50)/t13-,14-,16+,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+/m0/s1
Topological polar surface area: 490.0
XLogP: -10.0
The molecule is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate.
IUPAC name: methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate
SMILES: COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
Topological polar surface area: 38.3
XLogP: 0.2
The molecule is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-serine and a N-acetyl-L-amino acid.
IUPAC name: (2S)-2-acetamido-3-hydroxypropanoic acid
SMILES: CC(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
Topological polar surface area: 86.6
XLogP: -1.2
The molecule is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.
IUPAC name: 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol
SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
SELFIES: [C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#Branch2]
InChI: InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3
Topological polar surface area: 48.9
XLogP: 4.4
The molecule is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-methylmalonylcarnitine(1-).
IUPAC name: 3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C(=O)[O-])C(=O)OC(CC(=O)O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)
Topological polar surface area: 104.0
XLogP: 0.6
The molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.
IUPAC name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea
SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(O)=Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
SELFIES: [C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
Topological polar surface area: 95.1
XLogP: 4.7
The molecule is a glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative and a glycoside. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
IUPAC name: (2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoic acid
SMILES: O=C(O)[C@@H](CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1
Topological polar surface area: 236.0
XLogP: -5.3
The molecule is a carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has a role as a methionine aminopeptidase 2 inhibitor, a retinoic acid receptor alpha antagonist, an angiogenesis inhibitor, an antineoplastic agent and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a carbamate ester, a sesquiterpenoid, an organochlorine compound, a semisynthetic derivative and a spiro-epoxide. It derives from a fumagillol.
IUPAC name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
SMILES: CO[C@@H]1[C@H](OC(=O)N=C(O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
SELFIES: [C][O][C@@H1][C@H1][Branch1][=N][O][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Cl][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring1][S][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
Topological polar surface area: 89.7
XLogP: 2.5
The molecule is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.
IUPAC name: 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
SMILES: O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1
SELFIES: [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][O][Ring1][#Branch1][N][C][C][C][N][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
Topological polar surface area: 57.8
XLogP: 2.7