introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a primary alcohol, a secondary allylic alcohol, a prostaglandins A and a diol. It derives from a prostaglandin A1. It is a conjugate acid of a 20-hydroxyprostaglandin A1(1-).
IUPAC name: 7-[(1R,2S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILES: O=C(O)CCCCCC[C@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]
InChI: InChI=1S/C20H32O5/c21-15-7-3-4-8-17(22)13-11-16-12-14-19(23)18(16)9-5-1-2-6-10-20(24)25/h11-14,16-18,21-22H,1-10,15H2,(H,24,25)/b13-11+/t16-,17-,18+/m0/s1
Topological polar surface area: 94.8
XLogP: 2.8
The molecule is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl hydrogen phosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N+1][=C][S][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][=C][Ring1][N][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol.
IUPAC name: (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
SMILES: C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C@H1][Branch1][P][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1
Topological polar surface area: 80.9
XLogP: 9.1
The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoate
SMILES: C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(C)c(CCC(O)=NCCCCCC(=O)ON4C(=O)CCC4=O)c(C)c2C=3)C=C1
SELFIES: [C][O+1][=C][C][=C][C][=Branch2][Branch1][S][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][O][C][=Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)
Topological polar surface area: 110.0
The molecule is a dipeptide formed from L-threonine and L-serine residues. It has a role as a metabolite. It derives from a L-threonine and a L-serine.
IUPAC name: (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@@H](O)[C@H](N)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1
Topological polar surface area: 133.0
XLogP: -4.9
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2S,4S)-2,4-dimethyldocosanoate
SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H98O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h39-42,44-49,51-54,56-58H,5-38H2,1-4H3,(H,60,61,62)/t39-,40-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1
Topological polar surface area: 253.0
XLogP: 15.3
The molecule is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
IUPAC name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2E)-2-[2-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(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]oxy-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]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxyethoxyimino]acetyl]amino]propanoyl]amino]butanediamide
SMILES: C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](C)N=C(O)/C=N/OCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=N)O
SELFIES: [C][C@H1][Branch2][N][#Branch1][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][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][/C][=N][/O][C][C][O][C@H1][O][C@H1][Branch2][=Branch1][P][C][O][C@H1][O][C@H1][Branch2][Ring1][P][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][C@@H1][Branch2][Ring1][S][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][C@@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C64H98N10O37/c1-24(53(93)70-28(14-38(65)81)55(95)72-30(17-76)57(97)73-29(16-75)56(96)71-27(13-26-7-4-3-5-8-26)54(94)69-25(2)58(98)74-10-6-9-31(74)52(66)92)68-39(82)15-67-102-12-11-99-59-45(88)42(85)36(107-59)22-100-60-48(91)49(109-64-51(44(87)35(21-80)106-64)111-62-47(90)41(84)33(19-78)104-62)37(108-60)23-101-63-50(43(86)34(20-79)105-63)110-61-46(89)40(83)32(18-77)103-61/h3-5,7-8,15,24-25,27-37,40-51,59-64,75-80,83-91H,6,9-14,16-23H2,1-2H3,(H2,65,81)(H2,66,92)(H,68,82)(H,69,94)(H,70,93)(H,71,96)(H,72,95)(H,73,97)/b67-15+/t24-,25-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,59-,60-,61-,62-,63-,64+/m0/s1
Topological polar surface area: 717.0
XLogP: -11.5
The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate.
IUPAC name: (5Z,8Z,11Z)-13-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
SMILES: CCCCCC1OC1C(O)/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][O][C][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/b7-5-,8-6-,14-12-
Topological polar surface area: 70.1
XLogP: 4.2
The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.
IUPAC name: 4-(4-hydroxyphenyl)sulfonylphenol
SMILES: O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
Topological polar surface area: 83.0
XLogP: 1.9
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone.
IUPAC name: 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde
SMILES: CC(=O)Cc1cc(O)c(C)c(O)c1C=O
SELFIES: [C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=O]
InChI: InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3
Topological polar surface area: 74.6
XLogP: 1.2
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-(decanoylamino)ethyl [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([O-])CCCCCCCCC
SELFIES: [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][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/p-1/b18-16-,23-22-/t46-/m1/s1
Topological polar surface area: 140.0
XLogP: 16.3
The molecule is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.
IUPAC name: (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal
SMILES: C/C(C=O)=C\CC/C(C)=C/CO
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+
Topological polar surface area: 37.3
XLogP: 1.5
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.
IUPAC name: (6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylate
SMILES: CC1=NCC[C@@H](C(=O)[O-])N1
SELFIES: [C][C][=N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2]
InChI: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1
Topological polar surface area: 64.5
XLogP: -0.1
The molecule is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist.
IUPAC name: 4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
SMILES: C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
SELFIES: [C][C@@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Topological polar surface area: 101.0
XLogP: -2.0
The molecule is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate.
IUPAC name: [4-(2-azaniumylethyl)-2-hydroxyphenyl] sulfate
SMILES: NCCc1ccc(OS(=O)(=O)O)c(O)c1
SELFIES: [N][C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][N]
InChI: InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
Topological polar surface area: 123.0
XLogP: -3.9
The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC4O[C@H](COC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][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][Branch2][Ring2][S][O][C][O][C@H1][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][=C][Ring2][Ring2][=N][O][Ring2][Branch1][C][=C][C][=C][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1
Topological polar surface area: 310.0
XLogP: 0.1
The molecule is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.
IUPAC name: [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
SMILES: CN=C(O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][C][C][C][C][N][Branch1][C][C][C@@H1][Ring1][#Branch1][N][Ring1][O][C]
InChI: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Topological polar surface area: 44.8
XLogP: 0.7
The molecule is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline.
IUPAC name: (2S)-5-(carbamoylamino)-2-(3-carboxylatopropanoylamino)pentanoate
SMILES: N=C(O)NCCC[C@H](N=C([O-])CCC(=O)[O-])C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1
Topological polar surface area: 165.0
XLogP: -1.6
The molecule is a hydrate that is tin dichloride (anh.) combined with 2 mol eq. of water. It has a role as a food antioxidant, a food colour retention agent and a reducing agent. It contains a tin(II) chloride (anhydrous).
IUPAC name: tin(2+);dichloride;dihydrate
SMILES: O.O.[Cl-].[Cl-].[Sn+2]
SELFIES: [O].[O].[Cl-1].[Cl-1].[Sn+2]
InChI: InChI=1S/2ClH.2H2O.Sn/h2*1H;2*1H2;/q;;;;+2/p-2
Topological polar surface area: 2.0
The molecule is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.
IUPAC name: 3-morpholin-4-ium-4-ylpropane-1-sulfonate
SMILES: O=S(=O)(O)CCCN1CCOCC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
Topological polar surface area: 79.2
XLogP: -3.2
The molecule is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.
IUPAC name: 4-amino-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
SMILES: CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[Cl]
InChI: InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H
Topological polar surface area: 58.4
The molecule is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.
IUPAC name: 2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole;bromide
SMILES: Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C.[Br-]
SELFIES: [C][C][N][=C][Branch2][Ring1][#Branch2][N+1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][=Branch1][C].[Br-1]
InChI: InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1
Topological polar surface area: 75.7
The molecule is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.
IUPAC name: (4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline
SMILES: CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
SELFIES: [C][C][C][N][C][C][C][C@@H1][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Ring1][=Branch2][Ring1][=N]
InChI: InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1
Topological polar surface area: 31.9
XLogP: 2.3
The molecule is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion.
IUPAC name: 2-arsonoacetic acid
SMILES: O=C(O)C[As](=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][As][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
Topological polar surface area: 94.8
The molecule is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol.
IUPAC name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.5
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]henicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][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/C38H75NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-20-18-19-22-25-28-31-35(2)3/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t36-,37+/m0/s1
Topological polar surface area: 69.6
XLogP: 14.7
The molecule is a tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2". It has a role as an antifeedant and a plant metabolite. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from an isoorientin.
IUPAC name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C][Branch2][Branch1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1
Topological polar surface area: 256.0
XLogP: -1.2