introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC/C=C/C(=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][\C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 400.0
XLogP: 4.1
The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine.
IUPAC name: (2S)-2-azaniumyl-6-methylsulfanylhexanoate
SMILES: CSCCCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
Topological polar surface area: 93.1
XLogP: -1.0
The molecule is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
IUPAC name: (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+
Topological polar surface area: 87.0
XLogP: 7.9
The molecule is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid
SMILES: O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
Topological polar surface area: 149.0
XLogP: 0.0
The molecule is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.
IUPAC name: 3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol
SMILES: Oc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P]
InChI: InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H
Topological polar surface area: 20.2
XLogP: 6.0
The molecule is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.
IUPAC name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILES: CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
SELFIES: [C][C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
Topological polar surface area: 87.6
XLogP: 3.7
The molecule is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate.
IUPAC name: 5-oxopyrrolidine-2-carboxylic acid
SMILES: O=C(O)C1CCC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][=N][Ring1][=Branch1]
InChI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
Topological polar surface area: 66.4
XLogP: -0.8
The molecule is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate
SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Topological polar surface area: 93.5
XLogP: -4.1
The molecule is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate
SMILES: C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1
Topological polar surface area: 200.0
XLogP: -1.1
The molecule is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.
IUPAC name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILES: NC(CO)(CO)CO.O=P(O)(O)O
SELFIES: [N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][=P][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/C4H11NO3.H3O4P/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H3,1,2,3,4)
Topological polar surface area: 165.0
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.
IUPAC name: methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILES: COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl
SELFIES: [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch2][Ring1][C][N][=C][S][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl]
InChI: InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
Topological polar surface area: 113.0
XLogP: 3.9
The molecule is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid.
IUPAC name: 3-amino-5-carboxyphenolate
SMILES: Nc1cc([O-])cc(C(=O)O)c1
SELFIES: [N][C][=C][C][Branch1][C][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1
Topological polar surface area: 86.4
XLogP: 1.2
The molecule is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
SMILES: Cc1cc(C)c(CC(N)C(=O)O)c(C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=C]
InChI: InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)
Topological polar surface area: 63.3
XLogP: -0.3
The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-).
IUPAC name: 2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3
Topological polar surface area: 205.0
XLogP: -6.6
The molecule is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.
IUPAC name: (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILES: CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][C][C][C@@H1][Branch2][Ring2][#Branch2][C@H1][C][C][C@H1][Branch2][Ring1][#C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=C][C@H1][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring2][Ring1][O][O][Ring2][Ring1][S]
InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35-,36+/m0/s1
Topological polar surface area: 105.0
XLogP: 9.7
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a hexacosanoyl-CoA and a 3-oxohexacosanoic acid. It is a conjugate acid of a 3-oxohexacosanoyl-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] 3-oxohexacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 406.0
XLogP: 5.9
The molecule is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid.
IUPAC name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate
SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(\C)C2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][C@][Branch1][C][C][O][C@H1][Ring1][Ring2][C@H1][Branch1][C][C][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch2][N][=C][Branch1][C][O][O][Ring1][Branch2][C@H1][Branch1][Ring1][O][C][/C][=C][/C][=C][Branch1][C][\C][C][Ring2][Ring2][N]
InChI: InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
Topological polar surface area: 157.0
XLogP: 2.0
The molecule is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-selenocysteine.
SMILES: N[C@@H](C[Se])C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
Topological polar surface area: 67.8
The molecule is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene.
IUPAC name: 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
Topological polar surface area: 12.5
XLogP: 10.3
The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleylglycerone 3-phosphate.
IUPAC name: [3-[(Z)-octadec-9-enoxy]-2-oxopropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]
SELFIES: [C][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-1][O-1]
InChI: InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/p-2/b10-9-
Topological polar surface area: 98.7
XLogP: 5.8
The molecule is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
IUPAC name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES: CC(C)CC(O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][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@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 80.9
XLogP: 5.1
The molecule is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of one thymidine residue and and two deoxycytidine residues, with in a complementary strand a repeating sequence of two deoxyguanosine residues and one deoxyadenosine residue, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TCC)] and a poly[d(GGA)].
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [C][C][=C][N][Branch2][#Branch1][#Branch1][C@H1][C][C@H1][Branch2][Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][C][C][=Branch1][C][=O][N][=C][Ring2][Branch1][=Branch2][O].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch2][Ring1][C@H1][C][C@H1][Branch2][=Branch1][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][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][C@@H1][Ring1][#C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][#Branch1][C][=Ring2][Branch1][N][NH1][Ring2][Branch1][P]
InChI: InChI=1S/C30H38N15O18P3.C28H39N8O20P3/c31-23-20-24(35-7-34-23)43(8-36-20)17-1-11(46)14(59-17)4-57-65(52,53)63-13-3-19(45-10-38-22-26(45)40-30(33)42-28(22)48)61-16(13)6-58-66(54,55)62-12-2-18(60-15(12)5-56-64(49,50)51)44-9-37-21-25(44)39-29(32)41-27(21)47;1-13-9-36(28(41)33-25(13)38)24-8-16(18(54-24)11-49-57(42,43)44)56-59(47,48)51-12-19-15(7-23(53-19)35-5-3-21(30)32-27(35)40)55-58(45,46)50-10-17-14(37)6-22(52-17)34-4-2-20(29)31-26(34)39/h7-19,46H,1-6H2,(H,52,53)(H,54,55)(H2,31,34,35)(H2,49,50,51)(H3,32,39,41,47)(H3,33,40,42,48);2-5,9,14-19,22-24,37H,6-8,10-12H2,1H3,(H,45,46)(H,47,48)(H2,29,31,39)(H2,30,32,40)(H,33,38,41)(H2,42,43,44)/t11-,12-,13-,14+,15+,16+,17+,18+,19+;14-,15-,16-,17+,18+,19+,22+,23+,24+/m00/s1
Topological polar surface area: 859.0
The molecule is a carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. It is a gluconic acid derivative and a carbohydrate phosphate. It derives from a 2-amino-2-deoxy-D-gluconic acid. It is a conjugate acid of a D-glucosaminic acid 6-phosphate(2-).
IUPAC name: (2R,3R,4S,5R)-2-amino-3,4,5-trihydroxy-6-phosphonooxyhexanoic acid
SMILES: N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 191.0
XLogP: -7.0
The molecule is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes, an aromatic ether, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
IUPAC name: 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzenesulfonic acid
SMILES: COc1cc(N=Nc2ccc(OC)c(S(=O)(=O)O)c2)c(C)cc1N
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N][=C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][N]
InChI: InChI=1S/C15H17N3O5S/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)
Topological polar surface area: 132.0
XLogP: 2.1