introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue.
IUPAC name: 6-oxo-3-(2,5,6-trioxopyridin-3-yl)-1H-pyridine-2,5-diolate
SMILES: O=C1C=C(c2cc([O-])c(O)nc2[O-])C(O)=NC1=O
SELFIES: [O][=C][C][=C][Branch1][S][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][N][=C][Ring1][Branch2][O-1][C][Branch1][C][O][=N][C][Ring1][S][=O]
InChI: InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13H,(H2,11,15,17)(H,12,16,18)/p-2
Topological polar surface area: 139.0
XLogP: -0.3
The molecule is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of a N-Acetyl-alpha-D-hexosamine 1-phosphate.
IUPAC name: [(2R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(=O)([O-])O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][Branch1][C][O][C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.8
The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-).
IUPAC name: (3-heptadecoxy-2-oxopropyl) dihydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C20H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24/h2-19H2,1H3,(H2,22,23,24)
Topological polar surface area: 93.1
XLogP: 6.4
The molecule is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. It is an amino disaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a D-glucopyranose and a N-acetyl-alpha-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][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][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11-,12+,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid.
IUPAC name: 3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8-propan-2-ylidene-2,3,4,5-tetrahydro-1H-cyclohepta[e]inden-7-yl]propanoic acid
SMILES: CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C(CCC(=O)O)C(=C(C)C)C=C4)CC[C@]23C)OC1=O
SELFIES: [C][C][=C][C][C@@H1][Branch2][Branch1][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][=C][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1
Topological polar surface area: 63.6
XLogP: 6.7
The molecule is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is an O-phosphocorrinoid and a member of adenosines. It derives from a cobinamide. It is a conjugate acid of an adenosylcobinamide phosphate(1-).
IUPAC name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] dihydrogen phosphate
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co]
SELFIES: [C][C][=C][N][=C][Branch2][Branch2][=C][C][=C][N][=C][Branch2][=Branch1][S][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][Ring2][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][Ring1][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring2][C][C][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][Ring1][C][C][C][Branch1][C][NH1-1][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][S][C][C][C][=Branch1][C][=N][O].[CH2-1][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].[Co]
InChI: InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1
Topological polar surface area: 512.0
The molecule is a diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. It is a diterpenyl phosphate, a labdane diterpenoid and a tertiary alcohol. It derives from a peregrinol. It is a conjugate acid of a peregrinol diphosphate(3-).
IUPAC name: [(E)-5-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@@][Branch1][C][O][C@H1][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C]
InChI: InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19+,20-/m1/s1
Topological polar surface area: 134.0
XLogP: 3.1
The molecule is an acetate salt obtained by combining icatibant with acetic acid. Used for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a beta-adrenergic antagonist, a bradykinin receptor antagonist and a peptidomimetic. It contains an icatibant.
IUPAC name: (2S,3aS,7aS)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;acetic acid
SMILES: CC(=O)O.N=C(N)NCCC[C@@H](N)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(O)=NCC(O)=N[C@@H](Cc1cccs1)C(O)=N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=N)O)C[C@@H]2CCCC[C@@H]21
SELFIES: [C][C][=Branch1][C][=O][O].[N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C59H90N20O12S.C2H4O2/c60-37(14-5-19-68-57(62)63)49(84)74-39(16-7-21-70-59(66)67)53(88)76-22-8-18-43(76)55(90)78-30-35(81)26-44(78)51(86)71-28-47(82)72-40(27-36-13-9-23-92-36)50(85)75-41(31-80)54(89)77-29-34-12-2-1-10-32(34)24-46(77)56(91)79-42-17-4-3-11-33(42)25-45(79)52(87)73-38(48(61)83)15-6-20-69-58(64)65;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,80-81H,3-8,11,14-22,24-31,60H2,(H2,61,83)(H,71,86)(H,72,82)(H,73,87)(H,74,84)(H,75,85)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1
Topological polar surface area: 595.0
The molecule is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. It is an oxoicosatetraenoic acid and an enone. It derives from an arachidonic acid. It is a conjugate acid of a 9-oxo-ETE(1-).
IUPAC name: (5Z,7E,11Z,14Z)-9-oxoicosa-5,7,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\CC(=O)/C=C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 54.4
XLogP: 5.1
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has a role as an Escherichia coli metabolite. It derives from an oxalic acid. It is a conjugate acid of an oxalyl-CoA(5-).
IUPAC name: 2-[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]ethylsulfanyl]-2-oxoacetic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.7
The molecule is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide.
IUPAC name: 8-methylsulfanyloctan-1-amine
SMILES: CSCCCCCCCCN
SELFIES: [C][S][C][C][C][C][C][C][C][C][N]
InChI: InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3
Topological polar surface area: 51.3
XLogP: 2.4
The molecule is an L-lysine derivative with a dansyl group at the N(6)-position. It has a role as an epitope. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a sulfonamide.
IUPAC name: (2S)-2-amino-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cccc12
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
Topological polar surface area: 121.0
XLogP: -0.1
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)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][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.4
The molecule is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.
IUPAC name: 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea;hydron
SMILES: CN(C)C(O)=[NH+]C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
SELFIES: [C][N][Branch1][C][C][C][Branch1][C][O][=NH1+1][C][C][C][C][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1
Topological polar surface area: 38.8
The molecule is a polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
IUPAC name: [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-hydroxyphosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen 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\COP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1
Topological polar surface area: 369.0
XLogP: 11.2
The molecule is a monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a dimolybdic acid. It is a conjugate acid of a dimolybdate(2-).
IUPAC name: hydroxy-(oxido(dioxo)molybdenio)oxy-dioxomolybdenum
SMILES: [Mo+].[Mo].[O-].[OH-].[O].[O].[O].[O].[O]
SELFIES: [Mo+1].[Mo].[O-1].[OH1-1].[OH0].[OH0].[OH0].[OH0].[OH0]
InChI: InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1
Topological polar surface area: 121.0
The molecule is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).
IUPAC name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
SELFIES: [C][/C][=Branch1][N][=C][\C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C@@H1][C][/C][=C][\C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
Topological polar surface area: 125.0
XLogP: 5.1
The molecule is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
Topological polar surface area: 80.6
XLogP: 5.0
The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
SMILES: C[C@H](CCC([O-])=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1
Topological polar surface area: 132.0
XLogP: 3.2
The molecule is a substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
IUPAC name: (1R)-1-[4-[5-[4-[(S)-amino-(cyclopropylamino)methyl]phenyl]furan-2-yl]phenyl]-N'-cyclopropylmethanediamine
SMILES: N[C@H](NC1CC1)c1ccc(-c2ccc(-c3ccc([C@@H](N)NC4CC4)cc3)o2)cc1
SELFIES: [N][C@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C@@H1][Branch1][C][N][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+
Topological polar surface area: 89.2
XLogP: 2.5
The molecule is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.
IUPAC name: 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid
SMILES: CC(C)(CO)C(O)C(O)=NCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
Topological polar surface area: 107.0
XLogP: -1.1
The molecule is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Branch1][=N][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][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][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1
Topological polar surface area: 157.0
XLogP: 3.7