introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.
IUPAC name: N,N-dimethylaniline
SMILES: CN(C)c1ccccc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
Topological polar surface area: 3.2
XLogP: 2.3
The molecule is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)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][C@@H1][Branch1][C][O][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/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.4
The molecule is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6S)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][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][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][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C24H43NO20/c25-9-13(32)19(7(3-28)40-21(9)38)44-23-18(37)15(34)12(31)8(43-23)4-39-24-20(16(35)11(30)6(2-27)42-24)45-22-17(36)14(33)10(29)5(1-26)41-22/h5-24,26-38H,1-4,25H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19-,20+,21+,22-,23-,24+/m1/s1
Topological polar surface area: 354.0
XLogP: -8.7
The molecule is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-).
IUPAC name: [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][=C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@][Ring1][O][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 144.0
XLogP: 2.6
The molecule is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
IUPAC name: 1-ethoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILES: CCOC(=O)N1CC(O)CC1C(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO5/c1-2-14-8(13)9-4-5(10)3-6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)
Topological polar surface area: 87.1
XLogP: -0.4
The molecule is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.
IUPAC name: [(2R,4S,5R,10S,11R,13R,18R,19S)-8,18-dihydroxy-4-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-18,24-dimethyl-8,15,17,22-tetraoxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-dien-11-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]4C[C@@H]3OP(=O)(O)OC[C@H]3O[C@H](C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n5cc(C)c(O)nc5=O)C[C@@H]3O)n3cc(C)c(nc3=O)[C@@H]3N4C(=O)N=C(O)[C@]3(C)O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][#Branch2][Ring1][C@H1][C][C@H1][Branch2][Branch2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][C][C@@H1][Ring1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring2][Branch2][C][C@@H1][Ring1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][N][C][=C][Branch1][C][C][C][=Branch1][=Branch1][=N][C][Ring1][#Branch1][=O][C@@H1][N][Ring2][Ring2][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C@][Ring1][Branch2][Branch1][C][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][=Branch1][Branch2][C][=Branch1][C][=O][N][=C][Ring2][=Branch1][#C][O]
InChI: InChI=1S/C40H54N8O29P4/c1-16-9-45-28-7-21(76-79(61,62)68-12-23-19(49)5-27(71-23)46-10-17(2)33(50)42-37(46)54)25(73-28)14-69-81(65,66)77-22-8-30(48-32(31(16)41-36(45)53)40(4,57)35(52)44-39(48)56)74-26(22)15-70-80(63,64)75-20-6-29(72-24(20)13-67-78(58,59)60)47-11-18(3)34(51)43-38(47)55/h9-11,19-30,32,49,57H,5-8,12-15H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H2,58,59,60)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,32-,40+/m0/s1
Topological polar surface area: 492.0
XLogP: -7.9
The molecule is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate.
IUPAC name: (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid
SMILES: CC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)O
SELFIES: [C][C][C@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1
Topological polar surface area: 49.8
XLogP: 4.2
The molecule is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation.
IUPAC name: [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulfate
SMILES: CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
Topological polar surface area: 92.1
The molecule is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO
SELFIES: [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][=Branch1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][=N][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][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][C][C][C@@][Ring2][Branch1][#Branch1][Branch1][C][C][C@][Ring2][Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@][Ring2][=Branch1][Branch2][Ring2][=Branch1][C][C][O]
InChI: InChI=1S/C57H90O24/c1-10-24(2)47(72)76-34-19-52(3,4)17-26-25-11-12-31-54(7)15-14-33(53(5,6)30(54)13-16-55(31,8)56(25,9)18-32(62)57(26,34)23-59)77-51-45(81-49-40(68)38(66)37(65)29(20-58)75-49)42(41(69)43(79-51)46(70)71)78-50-44(36(64)28(61)22-74-50)80-48-39(67)35(63)27(60)21-73-48/h10-11,26-45,48-51,58-69H,12-23H2,1-9H3,(H,70,71)/b24-10-/t26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,54-,55+,56+,57-/m0/s1
Topological polar surface area: 380.0
XLogP: 1.6
The molecule is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound.
IUPAC name: 1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
SMILES: CC(N)Cn1ccc2cc(F)c(Cl)cc21
SELFIES: [C][C][Branch1][C][N][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3
Topological polar surface area: 31.0
XLogP: 2.2
The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.
IUPAC name: methyl (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
SMILES: COC(=O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1
Topological polar surface area: 121.0
XLogP: 1.1
The molecule is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(2,4-dichlorobenzoyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
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)c1ccc(Cl)cc1Cl
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-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.1
The molecule is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methyl [(2R,3S,5S)-5-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O)C[C@@H]1OP(=O)(O)OC[C@H]1O[C@H](O)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C10H20O13P2/c11-5-1-9(12)21-7(5)3-20-25(17,18)23-6-2-10(13)22-8(6)4-19-24(14,15)16/h5-13H,1-4H2,(H,17,18)(H2,14,15,16)/t5-,6-,7+,8+,9-,10-/m0/s1
Topological polar surface area: 202.0
XLogP: -4.3
The molecule is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CC[C@@H](O)[C@@H](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-])[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@H1][Branch2][#Branch1][P][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][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][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/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 481.0
XLogP: -1.9
The molecule is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate.
IUPAC name: (Z)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate
SMILES: O=C([O-])CCC(O)/C=C(\[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][/C][=C][Branch1][C][\O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3-
Topological polar surface area: 121.0
XLogP: 0.4
The molecule is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@@](CO)(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Branch1][#C][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@][Branch1][Ring1][C][O][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][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-29)20(38)15(33)11(44-24)4-40-23(6-28)19(37)14(32)10(43-23)3-39-22(5-27)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -7.4
The molecule is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite.
IUPAC name: N-methylcyclohexanamine
SMILES: CNC1CCCCC1
SELFIES: [C][N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3
Topological polar surface area: 12.0
XLogP: 1.6
The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.
IUPAC name: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES: O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(O)=N2
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][Branch1][C][O][=N][Ring1][#C]
InChI: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
Topological polar surface area: 87.3
XLogP: 2.2
The molecule is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-).
IUPAC name: [(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N
SELFIES: [C][C@H1][O][C@H1][Branch2][Branch1][Ring2][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@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][N]
InChI: InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1
Topological polar surface area: 313.0
XLogP: -8.3
The molecule is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol.
IUPAC name: (2S,3R,4S,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H34O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17+,18+/m0/s1
Topological polar surface area: 280.0
XLogP: -7.4
The molecule is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.
IUPAC name: ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate
SMILES: CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
Topological polar surface area: 102.0
XLogP: 3.7