introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(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][O][C@H1][Branch2][Ring1][Ring1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38-/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 13.1
The molecule is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.
IUPAC name: iodomethane
SMILES: CI
SELFIES: [C][I]
InChI: InChI=1S/CH3I/c1-2/h1H3
Topological polar surface area: 0.0
XLogP: 1.5
The molecule is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde.
IUPAC name: (E)-3-(4-hydroxyphenyl)prop-2-enal
SMILES: O=C/C=C/c1ccc(O)cc1
SELFIES: [O][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
Topological polar surface area: 37.3
XLogP: 1.8
The molecule is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol.
IUPAC name: O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
SMILES: Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
Topological polar surface area: 44.6
XLogP: 5.5
The molecule is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen.
IUPAC name: oxidane
SMILES: O
SELFIES: [O]
InChI: InChI=1S/H2O/h1H2/i1+0
Topological polar surface area: 1.0
XLogP: -0.5
The molecule is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid.
IUPAC name: (E)-2-methylbut-2-enoic acid
SMILES: C/C=C(\C)C(=O)O
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
Topological polar surface area: 37.3
XLogP: 1.0
The molecule is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion.
IUPAC name: 1,3-thiazolidine-4-carboxylic acid
SMILES: O=C(O)C1CSCN1
SELFIES: [O][=C][Branch1][C][O][C][C][S][C][N][Ring1][Branch1]
InChI: InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
Topological polar surface area: 74.6
XLogP: -2.3
The molecule is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.5
The molecule is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
IUPAC name: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1
Topological polar surface area: 662.0
XLogP: 6.2
The molecule is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.
IUPAC name: 2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILES: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@@H](OC5[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][#Branch1][=Branch1][O][C@@H1][C@@H1][Branch2][Branch1][P][O][C][C@H1][O][C@H1][Branch2][Ring2][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C32H59N2O28P/c33-1-2-54-63(51,52)55-6-10-14(39)17(42)25(50)31(59-10)62-28-21(46)12(37)7(3-35)56-32(28)53-5-9-13(38)16(41)24(49)30(58-9)60-26-8(4-36)57-29(11(34)15(26)40)61-27-22(47)19(44)18(43)20(45)23(27)48/h7-32,35-50H,1-6,33-34H2,(H,51,52)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18?,19-,20-,21+,22-,23+,24+,25+,26-,27?,28+,29-,30-,31-,32+/m1/s1
Topological polar surface area: 505.0
XLogP: -15.8
The molecule is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
IUPAC name: (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
Topological polar surface area: 80.9
XLogP: 5.8
The molecule is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil.
IUPAC name: 1-(ethoxymethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
SMILES: CCOCn1c(Sc2ccccc2)c(C(C)C)c(O)nc1=O
SELFIES: [C][C][O][C][N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring1][P][=O]
InChI: InChI=1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)
Topological polar surface area: 83.9
XLogP: 2.9
The molecule is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoate
SMILES: CC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 52.7
XLogP: 5.8
The molecule is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester.
IUPAC name: 3-(4-acetyloxyphenyl)propanoic acid
SMILES: CC(=O)Oc1ccc(CCC(=O)O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)
Topological polar surface area: 63.6
XLogP: 1.7
The molecule is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.
IUPAC name: (2S)-2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoate
SMILES: CC(C)(S)[C@@H](N=Cc1nc(Cc2ccccc2)oc1O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][S][C@@H1][Branch2][Ring1][=Branch1][N][=C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,21,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1
Topological polar surface area: 99.8
XLogP: 3.5
The molecule is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILES: CC[C@H](C)[C@H]([NH3+])C(O)=N[C@@H](C)C(O)=N[C@@H](CCCNC(N)=[NH2+])C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/p+2/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
Topological polar surface area: 473.0
XLogP: -1.2
The molecule is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).
IUPAC name: [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
SMILES: Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
SELFIES: [C][C][=C][Branch1][=C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
Topological polar surface area: 89.5
XLogP: 0.0
The molecule is a derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. It derives from a biuret.
IUPAC name: 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
SMILES: O=C=NCCCCCCN=C(O)N(CCCCCCN=C=O)C(O)=NCCCCCCN=C=O
SELFIES: [O][=C][=N][C][C][C][C][C][C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][C][C][C][C][N][=C][=O][C][Branch1][C][O][=N][C][C][C][C][C][C][N][=C][=O]
InChI: InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)
Topological polar surface area: 150.0
XLogP: 6.9
The molecule is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoate.
IUPAC name: 19-(4-hydroxyphenyl)nonadecanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)
Topological polar surface area: 57.5
XLogP: 9.7
The molecule is a dipeptide formed from L-lysine and L-valine residues. It has a role as a metabolite. It derives from a L-lysine and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N)CCCCN)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.6
The molecule is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman.
IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch1][C][O][O][C@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C]
InChI: InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
Topological polar surface area: 118.0
XLogP: 3.1
The molecule is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(sulfinooxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
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](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4O)O[C@@H]3COS(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][#Branch1][C][O][S][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C34H58N2O31S2/c1-8(40)35-15-20(45)26(13(6-57-68(52)53)62-31(15)66-28-18(43)11(4-38)59-30(51)24(28)49)65-34-25(50)29(19(44)12(5-39)61-34)67-32-16(36-9(2)41)21(46)27(14(63-32)7-58-69(54,55)56)64-33-23(48)22(47)17(42)10(3-37)60-33/h10-34,37-39,42-51H,3-7H2,1-2H3,(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1
Topological polar surface area: 542.0
XLogP: -10.1
The molecule is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside.
IUPAC name: (2R,3R,4S,5R)-2-(4-amino-1H-imidazol-3-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: [NH3+]c1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [NH3+1][C][=C][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 116.0
XLogP: -1.8