introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][#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][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=C]
InChI: InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
Topological polar surface area: 17.1
XLogP: 9.4
The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids.
IUPAC name: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
SMILES: COc1cc(OC)nc(N=C(O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][N][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
Topological polar surface area: 165.0
XLogP: 1.3
The molecule is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-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] 5,6-dihydroxycyclohexa-1,3-diene-1-carbothioate
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)C1=CC=CC(O)C1O
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][=C][C][=C][C][Branch1][C][O][C][Ring1][#Branch1][O]
InChI: InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1
Topological polar surface area: 429.0
XLogP: -5.7
The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.
IUPAC name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride
SMILES: C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
SELFIES: [C][N+1][=C][C][=C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=N].[Cl-1].[Cl-1]
InChI: InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
Topological polar surface area: 7.8
The molecule is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent.
IUPAC name: azepane
SMILES: C1CCCNCC1
SELFIES: [C][C][C][C][N][C][C][Ring1][#Branch1]
InChI: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
Topological polar surface area: 12.0
XLogP: 1.2
The molecule is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.
IUPAC name: [(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
SMILES: C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@H]12)C3(C)C
SELFIES: [C][=C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@@][Branch1][C][O][Branch1][N][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][Ring2][Ring1][Ring2][C][Ring1][N][Branch1][C][C][C]
InChI: InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1
Topological polar surface area: 134.0
XLogP: 1.7
The molecule is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes.
IUPAC name: 4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
SMILES: C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1
SELFIES: [C][C@@H1][C@H1][Branch1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m0/s1
Topological polar surface area: 49.7
XLogP: 3.8
The molecule is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).
IUPAC name: 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
SMILES: O=C(O)c1cc2c(O)c(O)c3[nH]c(C(=O)O)cc(C(=O)O)c3c2n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)
Topological polar surface area: 177.0
XLogP: 0.2
The molecule is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon.
IUPAC name: silicon-28
SMILES: [Si]
SELFIES: [Si]
InChI: InChI=1S/Si/i1+0
Topological polar surface area: 0.0
The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom. It is an aromatic amide, an ether, a member of benzenes and an organochlorine compound.
IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
SMILES: CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
SELFIES: [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C][O][C]
InChI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
Topological polar surface area: 29.5
XLogP: 3.1
The molecule is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has a role as a histological dye and a fluorochrome. It contains a brilliant cresyl blue(1+).
IUPAC name: (7-amino-8-methylphenoxazin-3-ylidene)-diethylazanium;tetrachlorozinc(2-)
SMILES: CCN(CC)c1ccc2nc3cc(C)c(=N)cc-3oc2c1.CCN(CC)c1ccc2nc3cc(C)c(=N)cc-3oc2c1.Cl.Cl.[Cl-].[Cl-].[Zn+2]
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][=Branch1][C][=N][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][Ring1][S].[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][=Branch1][C][=N][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][Ring1][S].[Cl].[Cl].[Cl-1].[Cl-1].[Zn+2]
InChI: InChI=1S/2C17H19N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10,18H,4-5H2,1-3H3;4*1H;/q;;;;;;+2/p-2
Topological polar surface area: 101.0
The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is an enantiomer of a (-)-camphene.
IUPAC name: (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILES: C=C1[C@H]2CC[C@H](C2)C1(C)C
SELFIES: [C][=C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1
Topological polar surface area: 0.0
XLogP: 3.3
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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][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/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 400.0
XLogP: 10.3
The molecule is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.
IUPAC name: (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
SMILES: C=C1C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][Branch1][#C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][=O][C@H1][Ring1][=C][C][C][C][Branch1][C][C][=O]
InChI: InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1
Topological polar surface area: 80.7
XLogP: -0.5
The molecule is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-).
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate
SMILES: C=C[C@@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][O][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/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 220.0
XLogP: -1.9
The molecule is a uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a uridine 5'-phosphate. It derives from a uridine.
IUPAC name: 2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxyprop-2-enoic acid
SMILES: C=C(O[C@H]1[C@@H](O)[C@H](n2ccc(O)nc2=O)O[C@@H]1COP(=O)(O)O)C(=O)O
SELFIES: [C][=C][Branch2][Ring2][Ring2][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H15N2O11P/c1-5(11(17)18)24-9-6(4-23-26(20,21)22)25-10(8(9)16)14-3-2-7(15)13-12(14)19/h2-3,6,8-10,16H,1,4H2,(H,17,18)(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1
Topological polar surface area: 192.0
XLogP: -2.6
The molecule is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid.
IUPAC name: (E)-but-2-enoate
SMILES: C/C=C/C(=O)[O-]
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+
Topological polar surface area: 40.1
XLogP: 1.4
The molecule is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
SMILES: CO[C@]1(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1
SELFIES: [C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][S][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][=O][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C14H23NO10/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)25-12(10)11(20)9(19)5-24-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1
Topological polar surface area: 172.0
XLogP: -2.4
The molecule is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It derives from a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid.
IUPAC name: 2-oxo-3-phenylpropanoate
SMILES: O=C([O-])C(=O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1
Topological polar surface area: 57.2
XLogP: 1.9
The molecule is a W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom. It is a molybdopterin dinucleotide and a W-molybdopterin cofactor. It is a conjugate acid of a tungsten-bis(molybdopterin guanine dinucleotide)(4-).
IUPAC name: 2-amino-8-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;tungsten
SMILES: N=c1nc(O)c2c([nH]1)NC1OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.[W]
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][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@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[W]
InChI: InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/p-4/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1
Topological polar surface area: 680.0
The molecule is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)32-14-6(3-20)30-16(28)13(27)15(14)33-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17-,18+/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.
IUPAC name: methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES: COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@@H1][Branch1][=Branch1][C][C@@H1][Ring1][#Branch1][O][NH1+1][Ring1][Branch2][C]
InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1
Topological polar surface area: 51.0
XLogP: 0.6
The molecule is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid.
IUPAC name: 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
SMILES: N=C1NC(C(=O)O)CS1
SELFIES: [N][=C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][Branch2]
InChI: InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
Topological polar surface area: 105.0
XLogP: 0.2
The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
SMILES: O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](Oc3ccc(CCN=C([O-])CCCS)cc3)[C@@H]2O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][O][C@@H1][Branch2][Ring2][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][C][C][N][=C][Branch1][C][O-1][C][C][C][S][C][=C][Ring1][#C][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C24H35NO16S2/c26-10-13-15(28)19(39-24-18(31)20(41-43(34,35)36)16(29)21(40-24)22(32)33)17(30)23(38-13)37-12-5-3-11(4-6-12)7-8-25-14(27)2-1-9-42/h3-6,13,15-21,23-24,26,28-31,42H,1-2,7-10H2,(H,25,27)(H,32,33)(H,34,35,36)/p-2/t13-,15+,16+,17-,18-,19+,20+,21+,23-,24-/m1/s1
Topological polar surface area: 283.0
XLogP: -1.2
The molecule is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome.
IUPAC name: [4-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)phenyl] dihydrogen phosphate
SMILES: O=P(O)(O)Oc1ccc(Cl)cc1-c1nc(O)c2cc(Cl)ccc2n1
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][N]
InChI: InChI=1S/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)
Topological polar surface area: 108.0
XLogP: 1.9
The molecule is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.
IUPAC name: 4-[butyl(nitroso)amino]butanoic acid
SMILES: CCCCN(CCCC(=O)O)N=O
SELFIES: [C][C][C][C][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][N][=O]
InChI: InChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)
Topological polar surface area: 70.0
XLogP: 1.2