introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib.
IUPAC name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane
SMILES: CC(O)=Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.CS(C)=O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][O][=C][Ring2][Ring1][P].[C][S][Branch1][C][C][=O]
InChI: InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
Topological polar surface area: 138.0
The molecule is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.
IUPAC name: dithiolane-4-carboxylate
SMILES: O=C([O-])C1CSSC1
SELFIES: [O][=C][Branch1][C][O-1][C][C][S][S][C][Ring1][Branch1]
InChI: InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1
Topological polar surface area: 90.7
XLogP: 0.9
The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid. It is a N-acylglycine, a secondary carboxamide and a trifluoroacetamide.
IUPAC name: 2-[(2,2,2-trifluoroacetyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)
Topological polar surface area: 66.4
XLogP: 0.3
The molecule is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosyl compound.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]oxane-3,4,5-triol
SMILES: CC(C)=CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1
Topological polar surface area: 146.0
XLogP: 0.5
The molecule is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid.
IUPAC name: (3S,6S,9S,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES: CCCCCC[C@H](C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](Cc2ccccc2)C(=O)O1
SELFIES: [C][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][Branch2]
InChI: InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25-,27-,28-,29-,32-/m0/s1
Topological polar surface area: 172.0
XLogP: 6.0
The molecule is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It derives from a N,N-dimethyltryptamine.
IUPAC name: (4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILES: CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(O)=N3)cc12
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][N][C][C@H1][C][O][C][Branch1][C][O][=N][Ring1][=Branch1][C][=C][Ring1][S][Ring1][=N]
InChI: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
Topological polar surface area: 57.4
XLogP: 2.2
The molecule is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.
IUPAC name: 4-[[4-(chloromethyl)benzoyl]amino]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoate
SMILES: CC1=CC(C)(C)N(C)c2cc3[o+]c4cc5c(cc4c(-c4cc(N=C(O)c6ccc(CCl)cc6)ccc4C(=O)[O-])c3cc21)C(C)=CC(C)(C)N5C
SELFIES: [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=O+1][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][Ring2][Ring2][=Branch2][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring2][Ring1][C]
InChI: InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)31-15-27(13-14-28(31)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)
Topological polar surface area: 84.7
XLogP: 6.5
The molecule is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-).
IUPAC name: phosphono (2R)-2-hydroxy-3-phosphonooxypropanoate
SMILES: O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.9
The molecule is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate.
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/p-2/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 147.0
XLogP: -0.2
The molecule is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene.
IUPAC name: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
SMILES: COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
Topological polar surface area: 59.8
XLogP: 4.7
The molecule is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3.
IUPAC name: 2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carboxylate
SMILES: N=c1nc([O-])c2c([nH]1)NCC(C(=O)O)N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2]
InChI: InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1
Topological polar surface area: 132.0
XLogP: -0.9
The molecule is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol.
IUPAC name: 5,5,6,6-tetramethoxyhexane-1,2,3,4-tetrol
SMILES: COC(OC)C(OC)(OC)C(O)C(O)C(O)CO
SELFIES: [C][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C10H22O8/c1-15-9(16-2)10(17-3,18-4)8(14)7(13)6(12)5-11/h6-9,11-14H,5H2,1-4H3
Topological polar surface area: 118.0
XLogP: -2.8
The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol.
IUPAC name: [(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
Topological polar surface area: 78.9
XLogP: 20.9
The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP.
IUPAC name: [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][#Branch2][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][Branch1][C][O-1][=N][Ring2][Ring1][N]
InChI: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 277.0
XLogP: -5.9
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C39H68N7O21P3S/c1-24-25(47)19-26(48)38(64-24)61-17-12-10-8-6-4-5-7-9-11-13-29(50)71-18-16-41-28(49)14-15-42-36(53)33(52)39(2,3)21-63-70(59,60)67-69(57,58)62-20-27-32(66-68(54,55)56)31(51)37(65-27)46-23-45-30-34(40)43-22-44-35(30)46/h22-27,31-33,37-38,47-48,51-52H,4-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/t24-,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1
Topological polar surface area: 448.0
XLogP: -2.2
The molecule is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.
IUPAC name: benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
SELFIES: [C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2
Topological polar surface area: 258.0
The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][#Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][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][Ring1][Branch1][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][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(42)23(48)25(50)32(54-8)61-29-28(60-33-26(51)24(49)18(43)11(4-37)56-33)20(45)12(5-38)57-34(29)59-27-13(6-39)58-31(16(22(27)47)36-10(3)41)53-7-14-19(44)21(46)15(30(52)55-14)35-9(2)40/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,33+,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene.
IUPAC name: 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
SMILES: Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P]
InChI: InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-
Topological polar surface area: 80.9
XLogP: 2.9
The molecule is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol.
IUPAC name: [(2S,3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-yl]azanium
SMILES: CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]
SELFIES: [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][NH3+1]
InChI: InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1
Topological polar surface area: 129.0
XLogP: 2.7
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid. It is an 11,12-saturated fatty acyl-CoA and a hexadecenoyl-CoA. It derives from a palmitoleic acid. It is a conjugate acid of a palmitoleoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-hexadec-9-enethioate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.8
The molecule is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate.
IUPAC name: [(2R,3R,4R,5S,6R)-2-[[(3aS,4R,5S,6S,7R,7aR)-5,6,7-trihydroxy-2-oxido-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILES: N[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H]3OP(=O)(O)O[C@H]32)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][=C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1
Topological polar surface area: 226.0
XLogP: -5.7
The molecule is a nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is a conjugate base of a 3'-CMP.
IUPAC name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Ring1][N][O][C][Branch1][C][O-1][=N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 181.0
XLogP: -3.9