introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It derives from a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.
IUPAC name: 2-amino-4-methylsulfanylbutanoic acid
SMILES: CSCCC(N)C(=O)O
SELFIES: [C][S][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Topological polar surface area: 88.6
XLogP: -1.9
The molecule is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.
IUPAC name: [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
SELFIES: [C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1
Topological polar surface area: 51.0
XLogP: 1.8
The molecule is a phosphatidylcholine 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.7
The molecule is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-).
IUPAC name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][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][O][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Topological polar surface area: 259.0
XLogP: -4.4
The molecule is a CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-3,6-dideoxy-D-glucose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H]1O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][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@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1
Topological polar surface area: 260.0
XLogP: -5.5
The molecule is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has a role as an insect repellent and a semiochemical. It is a sesquiterpene and a cycloalkene.
IUPAC name: (5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
SMILES: CC(C)=CCC[C@@H](C)[C@@H]1C=CC(C)=CC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@@H1][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid.
IUPAC name: (3E)-3,7-dimethylocta-3,6-dien-1-ol
SMILES: CC(C)=CC/C=C(\C)CCO
SELFIES: [C][C][Branch1][C][C][=C][C][/C][=C][Branch1][C][\C][C][C][O]
InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6+
Topological polar surface area: 20.2
XLogP: 3.1
The molecule is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid.
IUPAC name: 9-hydroxyoctadecanoate
SMILES: CCCCCCCCCC(O)CCCCCCCC(=O)[O-]
SELFIES: [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-1]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1
Topological polar surface area: 60.4
XLogP: 7.0
The molecule is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][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][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
Topological polar surface area: 20.2
XLogP: 7.8
The molecule is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-).
IUPAC name: (2R,3R)-oxirane-2,3-dicarboxylic acid
SMILES: O=C(O)[C@@H]1O[C@H]1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1
Topological polar surface area: 87.1
XLogP: -0.9
The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.
IUPAC name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 280.0
XLogP: -5.5
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-16,19,22,25,28,31-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1
Topological polar surface area: 417.0
XLogP: 5.5
The molecule is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion.
IUPAC name: (2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: CP(=O)(O)CC[C@H](N)C(=O)O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
Topological polar surface area: 101.0
XLogP: -5.0
The molecule is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid.
IUPAC name: 1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILES: O=C(O)c1ccc2c(c1)C(=O)OC2=O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
Topological polar surface area: 80.7
XLogP: 0.8
The molecule is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene.
IUPAC name: cyclopenta-1,3-diene
SMILES: C1=C[CH+]C=C1
SELFIES: [C][=C][CH1+1][C][=C][Ring1][Branch1]
InChI: InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q+1
Topological polar surface area: 0.0
XLogP: 1.8
The molecule is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid.
IUPAC name: 2-phenoxyacetate
SMILES: O=C([O-])COc1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1
Topological polar surface area: 49.4
XLogP: 2.0
The molecule is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine.
IUPAC name: (3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1
Topological polar surface area: 66.4
XLogP: 1.4
The molecule is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a palmitoleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/b18-16-,19-17-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.7
The molecule is a methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is an organic sulfate, a sulfuric ester, an alpha,beta-unsaturated monocarboxylic acid, a methoxyisoflavan and a member of hydroxyisoflavans. It is a conjugate acid of a torvanol A(1-).
IUPAC name: (E)-3-[4-hydroxy-3-methoxy-5-[(3R,4S)-6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl]phenyl]prop-2-enoic acid
SMILES: COc1ccc2c(c1)[C@@H](OS(=O)(=O)O)[C@H](c1cc(/C=C/C(=O)O)cc(OC)c1O)CO2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+/t15-,20+/m0/s1
Topological polar surface area: 157.0
XLogP: 1.7
The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It derives from a uracil.
IUPAC name: 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILES: CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(O)nc1=O
SELFIES: [C][C][O][C][N][C][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
Topological polar surface area: 58.6
XLogP: 3.3
The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
IUPAC name: N-[6-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=C(O)CCCc1c[nH]c2ccccc12
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C42H64N6O15/c43-41(51)36(9-3-4-14-45-42(52)37-11-12-40(63-37)48(53)54)47-39(50)13-16-55-18-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-56-17-15-44-38(49)10-5-6-33-32-46-35-8-2-1-7-34(33)35/h1-2,7-8,11-12,32,36,46H,3-6,9-10,13-31H2,(H2,43,51)(H,44,49)(H,45,52)(H,47,50)
Topological polar surface area: 279.0
XLogP: 0.6
The molecule is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES: CCC(C)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch2][#Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C92H112N18O21/c1-4-52(2)78(110-87(126)70(42-56-24-13-7-14-25-56)103-88(127)74(50-111)109-89(128)75(51-112)108-81(120)66(43-58-31-35-61(113)36-32-58)99-76(115)49-98-80(119)65(100-79(118)53(3)93)30-19-39-96-92(94)95)90(129)106-69(44-59-33-37-62(114)38-34-59)84(123)104-71(46-60-48-97-64-29-18-17-28-63(60)64)85(124)102-67(40-54-20-9-5-10-21-54)82(121)101-68(41-55-22-11-6-12-23-55)83(122)105-72(47-77(116)117)86(125)107-73(91(130)131)45-57-26-15-8-16-27-57/h5-18,20-29,31-38,48,52-53,65-75,78,97,111-114H,4,19,30,39-47,49-51,93H2,1-3H3,(H,98,119)(H,99,115)(H,100,118)(H,101,121)(H,102,124)(H,103,127)(H,104,123)(H,105,122)(H,106,129)(H,107,125)(H,108,120)(H,109,128)(H,110,126)(H,116,117)(H,130,131)(H4,94,95,96)/t52?,53-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,78-/m0/s1
Topological polar surface area: 638.0
XLogP: 1.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is a conjugate base of a 5'-triphosphoadenylyl-(2'->5')-adenosine.
IUPAC name: [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][Ring2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-51(37,38)47-14-12(32)8(2-44-52(39,40)49-53(41,42)48-50(34,35)36)46-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 448.0
XLogP: -8.7