JAZL/ChemGist-CHON huggingface dataset:
Compound: Carmoterol
SMILES: O=c1[nH]c2c(O)ccc(c2cc1)[C@@H](O)CN[C@@H](Cc3ccc(OC)cc3)C
InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
Synonyms: Carmoterol, 147568-66-9, Quinoterol, CHF 4226, 9810NUL4D1, CHF-4226, DTXSID201046374, 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one, carmoterolum, 8-hydroxy-5-((1R)-1-hydroxy-2-(((2R)-1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)-1H-quinolin-2-one, 8-Hydroxy-5-((1R)-1-hydroxy-2-(((2R)-2-(4-methoxyphenyl)propan-2-yl)amino)ethyl)quinolin-2(1H)-one, 8-Hydroxy-5-((1R)-1-hydroxy-2-{((2R)-2-(4-methoxyphenyl)propan-2-yl)amino}ethyl)quinolin-2(1H)-one, RefChem:123748, DTXCID601528194, 8-Hydroxy-5-((R)-1-hydroxy-2-(((R)-1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)quinolin-2(1H)-one, Carmoterol [INN], MFCD16621079, CHEMBL1094785, 2(1H)-Quinolinone, 8-hydroxy-5-(1-hydroxy-2-((2-(4-methoxyphenyl)-1-methylethyl)amino)ethyl)-, (R-(R*,R*))-, 8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one, 8-hydroxy-5-[1-hydroxy-2-[2-(4-methoxyphenyl)propan-2-ylamino]ethyl]-1H-quinolin-2-one, 8-Hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]ethyl]-1H-quinolin-2-one, UNII-9810NUL4D1, 147568-66-9 (free base), CARMOTEROL [MART.], SCHEMBL465645, GTPL7582, SCHEMBL27760493, BDBM50318156, EX-A11241, AKOS005266644, CS-0011422, BRD-K25095405-001-01-5, Q27075718, 8-HYDROXY-5-((1R)-1-HYDROXY-2-(((1R)-2-(4-METHOXYPHENYL)-1-METHYLETHYL)AMINO)ETHYL)QUINOLIN-2(1H)-ONE, WHJ
Theoretical properties:
molecular_formula: C21H24N2O4
molecular_weight: 368.4 g/mol
exact_mass: 368.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 90.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CARMOTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carmoterol (INN; development codes TA-2005 and CHF-4226) is a non-catechol experimental ultra-long-acting β adrenoreceptor agonist (ultra-LABA) that was in clinical trials before 2010 when it has been withdrawn from further development based on evidence that the compound does not possess a competitive profile.
Preliminary studies indicated duration of its effect exceeding 24 hours after inhalation of 3 μg. The pharmacologic profile of this medication included the fact its potency in isolated guinea pig trachea is greater than that of formoterol and salmeterol. It is over 100 times more selective for bronchial muscle than myocardial tissue.
Compound: Girinimbine
SMILES: O1c2c(c3[nH]c4ccccc4c3cc2C)C=CC1(C)C
InChIKey: GAEQWKVGMHUUKO-UHFFFAOYSA-N
Synonyms: Girinimbine, 23095-44-5, Girinimbin, 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole, WH639V7QSF, NSC-94932, Pyrano(3,2-a)carbazole, 3,11-dihydro-3,3,5-trimethyl-, 3,3,5-Trimethyl-11H-pyrano(3,2-a)carbazole, Pyrano[3,2-a]carbazole, 3,11-dihydro-3,3,5-trimethyl-, 5,5,8-trimethyl-6-oxa-17-azatetracyclo(8.7.0.0^(2,7).0^(11,16))heptadeca-1,3,7,9,11,13,15-heptaene, 5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaene, RefChem:143241, 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazole, 3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole, NSC 94932, MLS000863568, C18H17NO, SMR000440762, GRINIMIBINE, UNII-WH639V7QSF, cid_96943, MEGxp0_000255, orb1680644, SCHEMBL4132680, 3,11-Dihydro-3,3,5-trimethyl-Pyrano(3,2-a)carbazole, CHEMBL1477760, ACon1_001999, BDBM68168, CHEBI:69926, DTXSID90945774, GAEQWKVGMHUUKO-UHFFFAOYSA-N, GLXC-23477, HMS2270D17, HY-N9488, NSC94932, YAA09544, MFCD27967514, AKOS040763158, DA-73737, MS-23714, SY473896, CS-0181880, G14332, AK-693/40962733, BRD-K08091267-001-01-2, Q25104278, 3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazole, 9CI
Theoretical properties:
molecular_formula: C18H17NO
molecular_weight: 263.3 g/mol
exact_mass: 263.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 25 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 175 °C
Descriptions:
pubchem: Girinimbine is a member of carbazoles. It has a role as a metabolite.
chembl: GRINIMIBINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Girinimbine is a carbazole alkaloid isolated from the curry tree (Murraya koenigii) along with the related alkaloids mahanimbine, koenimbine, isomahanine, mahanine, and others.
A 2011 study of girinimbine found that it inhibited the growth and induced apoptosis in human hepatocellular carcinoma, Hep G2 cells in vitro.
SMILES: O=C(N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O)/C(=C/c3cc(O)c(O[C@@H]4O[C@H](C(=O)C)[C@H]([C@@H]4O)O)cc3)/C
InChIKey: YQYJSBFKSSDGFO-IIHALWDASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: HYGROMYCIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: biliatresone
SMILES: O=C(c1c(OC)c2OCOc2cc1OC)C(c3c(O)cccc3)=C
InChIKey: SIKIIXNKUAAGAM-UHFFFAOYSA-N
Synonyms: biliatresone, CHEBI:131631, RefChem:119806, 1801433-90-8, 1-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one, 1-(4,6-Dimethoxybenzo[d][1,3]dioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one, orb1698144, SCHEMBL29561688, DTXSID901046375, BXC43390, AKOS040750800, DA-51120, MS-24915, HY-119412, CS-0068115, G17838, 1-(4,6-Dimethoxy-2H-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one, 2-[2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl]-1,3-dimethoxy-4,5-methylenedioxybenzene
Theoretical properties:
molecular_formula: C18H16O6
molecular_weight: 328.3 g/mol
exact_mass: 328.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biliatresone is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of phenols, an aromatic ether, a member of benzodioxoles, an enone and an aromatic ketone.
chebi: A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by  a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in <em>Dysphania glomulifera</em> (red crumbweed) and <em>D. littoralis</em>, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model.
wikipedia: Biliatresone is an example of a very rare type of a naturally occurring isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera and D. littoralis. It has been found to cause extrahepatic biliary atresia in a zebrafish model. The enone moiety of biliatresone is particularly reactive, being enhanced by the methylenedioxy, methoxy and hydroxy groups, and undergoes ready Michael addition of water and methanol.
Compound: Coibamide A
SMILES: O=C1O[C@@H]([C@H](N(C(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](OC(=O)[C@@H](N(C)C)C(C)C)C(C)C)C)COC)C)CC(C)C)C)C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(N([C@H](C(N[C@H](C(N([C@H]1C)C)=O)Cc2ccc(OC)cc2)=O)CC(C)C)C)=O)C)[C@H](CC)C)C)COC)C)C
InChIKey: LVHKHLZPRPTQJG-BNLDXBMISA-N
Synonyms: Coibamide A, DTXSID601018181, 1029227-48-2, RefChem:127426, DTXCID301476421, ((2R)-1-(((2S)-1-(((2S)-1-(((3R,6S,9S,12S,15S,18S,21S,22R)-15-((2S)-butan-2-yl)-18-(methoxymethyl)-6-((4-methoxyphenyl)methyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)-methylamino)-4-methyl-1-oxopentan-2-yl)-methylamino)-3-methoxy-1-oxopropan-2-yl)-methylamino)-3-methyl-1-oxobutan-2-yl) (2S)-2-(dimethylamino)-3-methylbutanoate, ((2S)-1-(((2S)-1-(((2S)-1-(((3S,6S,9S,12S,15S,18S,21S,22R)-15-((2S)-butan-2-yl)-18-(methoxymethyl)-6-((4-methoxyphenyl)methyl)-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)-methylamino)-4-methyl-1-oxopentan-2-yl)-methylamino)-3-methoxy-1-oxopropan-2-yl)-methylamino)-3-methyl-1-oxobutan-2-yl) (2S)-2-(dimethylamino)-3-methylbutanoate, (S)-1-(((S)-1-(((S)-1-(((3S,6S,9S,12S,15S,18S,21S,22R)-15-((S)-sec-butyl)-9-isobutyl-6-(4-methoxybenzyl)-18-(methoxymethyl)-3,4,10,12,16,19,22-heptamethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl)(methyl)amino)-4-methyl-1-oxopentan-2-yl)(methyl)amino)-3-methoxy-1-oxopropan-2-yl)(methyl)amino)-3-methyl-1-oxobutan-2-yl dimethyl-L-valinate, CHEMBL3354442, SCHEMBL29444570, CHEBI:205094, GLXC-22668, DA-62443, N-{(2S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutanoyl}-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-2-butanyl]-9-isobutyl-6-(4-methoxybenzyl)-18-(methoxymethyl)-3,4,10,12,16,19,22- ;heptamethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N2-dimethyl-L-leucinamide, N-{(2S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutanoyl}-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N~2~-dimethyl-L-leucinamide
Theoretical properties:
molecular_formula: C65H110N10O16
molecular_weight: 1287.6 g/mol
exact_mass: 1286.81012746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 25
heavy_atom_count: 91
topological_polar_surface_area: 284 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coibamide A is a cyclodepsipeptide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Coibamide A is an antiproliferative depsipeptide. It comes from the Leptolyngbya cyanobacterium.
Compound: Larazotide
SMILES: O=C(NCC(=O)O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CC(C)C)C(C)C)CCC(=O)N)CCC1
InChIKey: ORFLZNAGUTZRLQ-ZMBVWFSWSA-N
Synonyms: Larazotide, 258818-34-7, Larazotida, Larazotide [USAN:INN], AT-2347, AT 2347, ZN3R5560ZV, DTXSID30180526, glycylglycyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-prolylglycine, 2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}acetic acid, larazotidum, 2-(((2S)-1-((2S)-2-((2S)-2-((2S)-2-((2S)-2-(2-(2-aminoacetamido)acetamido)-3-methylbutanamido)-4-methylpentanamido)-3-methylbutanamido)-4-carbamoylbutanoyl)pyrrolidin-2-yl)formamido)acetic acid, Larazotide [INN], RefChem:798506, LARAZOTIDE [USAN], LARAZOTIDE [WHO-DD], DTXCID70103017, Glycine, glycylglycyl-L-valyl-L-leucyl-L-valyl-L-glutaminyl-L-prolyl-, 2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid, 2-((S)-1-((2S,5S,8S,11S)-17-Amino-2-(3-amino-3-oxopropyl)-8-isobutyl-5,11-diisopropyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecan-1-oyl)pyrrolidine-2-carboxamido)acetic acid, AT-1001, UNII-ZN3R5560ZV, larazotide-acetate, 258818-34-7 (free base), Larazotide (USAN/INN), orb1989211, CHEMBL2105646, SCHEMBL23668120, GTPL13724, CHEBI:177799, ORFLZNAGUTZRLQ-ZMBVWFSWSA-N, AT1001, AT2347, AKOS040741937, DB05645, H-Gly-Gly-Val-Leu-Val-Gln-Pro-Gly-OH, DA-54793, HY-106268, CS-0025478, NS00072884, D09351, H57704, Q27295752
Theoretical properties:
molecular_formula: C32H55N9O10
molecular_weight: 725.8 g/mol
exact_mass: 725.40718899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 21
heavy_atom_count: 51
topological_polar_surface_area: 301 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Larazotide is an oligopeptide.
chembl: LARAZOTIDE is a protein listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Larazotide (INN; also known as AT-1001; formulated as the salt with acetic acid, larazotide acetate) is a synthetic eight amino acid peptide that functions as a tight junction regulator and reverses leaky junctions to their normally closed state. It has been studied in people with coeliac disease.
Compound: Virstatin
SMILES: O=C1N(C(=O)c2cccc3c2c1ccc3)CCCC(=O)O
InChIKey: ZHXRDXTYPCPBTI-UHFFFAOYSA-N
Synonyms: Virstatin, 88909-96-0, Isodibut, 4-(N-(1,8-naphthalimide))-n-butyric acid, Izodibut, 24SR2Q1Y6M, 1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butanoic acid, 1H-Benz(de)isoquinoline-2(3H)-butanoic acid, 1,3-dioxo-, DTXSID10237406, 1h,3H-benzo(de)isoquinoline-2-butyric acid-1,3-dione, RefChem:791852, DTXCID70159897, 4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butanoic acid, 4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-butyric acid, 4-NAPHTHALIMIDOBUTYRIC ACID, 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid, MFCD00181400, 4-(N-(1,8-NAPHTHALIMIDO))-N-BUTYRIC ACID, 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid, 4-{2,4-Dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid, 4-(1,3-DIOXO-1H,3H-BENZO(DE)ISOQUINOLIN-2-YL)-BUTYRIC ACID, 1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-butyric acid, ALX-430-147, SpecPlus_000928, Spectrum2_000449, Spectrum3_001240, CBMicro_014897, CBKinase1_000229, CBKinase1_012629, ISODIBUT [WHO-DD], UNII-24SR2Q1Y6M, BSPBio_002720, CBDivE_001858, CBDivE_003272, MLS001207259, DivK1c_007024, SPBio_000498, CHEMBL403272, orb1302247, SCHEMBL3134908, KBio1_001968, KBio3_002220, (1,8-Naphthalimido)butanoic acid, CHEBI:189759, CCG-39963, EBC-06744, SBB043186, STK395003, AKOS000114634, DG-0077, NCGC00178507-01, SMR000504925, HY-127041, CS-0092231, ST50049126, EN300-00247, G37502, AB00053241-05, AI-204/31727008, F611188, BRD-K60241851-001-02-8, BRD-K60241851-001-06-9, BRD-K60241851-001-10-1, BRD-K60241851-001-11-9, Z56891243, F0303-0081, 4-{2,4-Dioxo-3-azatricyclo[7.3.1.0 {5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}butanoic acid
Theoretical properties:
molecular_formula: C16H13NO4
molecular_weight: 283.28 g/mol
exact_mass: 283.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 74.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 31.8 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: 4-NAPHTHALIMIDOBUTYRIC ACID is a member of isoquinolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Virstatin is a small molecule that inhibits the activity of the cholera protein, ToxT.
Its activity in cholera was first published in 2005 in a paper that described the screening of a chemical library in a phenotypic screen and subsequent testing of one of the hits in infected mice.
The compound is an isoquinoline alkaloid and can be synthesized by a simple two-step synthesis
Compound: 1,7-OCTADIENE
SMILES: C(=C)CCCCC=C
InChIKey: XWJBRBSPAODJER-UHFFFAOYSA-N
Synonyms: 1,7-OCTADIENE, 3710-30-3, alpha,omega-Octadiene, N4H29T34J2, NSC-82324, DTXSID6063147, CHEBI:183652, RefChem:6714, DTXCID8039293, 223-054-9, Octa-1,7-diene, .alpha.,.omega.-Octadiene, MFCD00008668, 26374-83-4, EINECS 223-054-9, NSC 82324, BRN 0605288, UNII-N4H29T34J2, AI3-28000, 17-Octadiene, NSC82324, 1,7-Octadiene, 98%, EC 223-054-9, SCHEMBL52388, 4-01-00-01038 (Beilstein Handbook Reference), SCHEMBL827786, SCHEMBL1988339, SCHEMBL3499333, SCHEMBL4557216, SCHEMBL4913685, SCHEMBL6345232, WLN: 1U6U1, SCHEMBL15923194, AKOS025295239, LS-13468, NS00009423, O0104, F19559, Q2698110
Theoretical properties:
molecular_formula: C8H14
molecular_weight: 110.20 g/mol
exact_mass: 110.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 114-121 °C
melting_point: -70 °C
solubility: Solubility in water: none
flash_point: 9 °C
vapor_pressure: 15.0 [mmHg]
Descriptions:
pubchem: 1,7-octadiene is an alkadiene that is octane carrying two double bonds at positions 1 and 7.
chebi: An alkadiene that is octane carrying two double bonds at positions 1 and 7.
wikipedia: 1,7-Octadiene is an organic compound with the formula (CH2=CHCH2CH2)2. It is a colorless liquid that serves as a precursor to specialty polymers.  It arises commercially by the dimerization of butadiene in the presence of hydrogen.  Some of the 1,6-octadiene is also formed.  1,7-Octadiene can be converted to the diol by hydroformylation followed by hydrogenation of the dialdehyde.  In a related process, 1,7-Octadiene undergoes hydrocyanation to give dinitrile, which can be hydrogenated to give 1,10-diaminodecane.
Compound: Dihydrokainic acid
SMILES: O=C(O)[C@H]1NC[C@@H]([C@@H]1CC(=O)O)C(C)C
InChIKey: JQPDCKOQOOQUSC-OOZYFLPDSA-N
Synonyms: Dihydrokainic acid, 52497-36-6, MQ4LMC2HN5, (2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid, (3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline, CHEBI:43562, DTXSID20200489, (2S-(2alpha,3beta,4beta))-2-Carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid, RefChem:133855, DTXCID70122980, (2S-(2 alpha,3 beta,4 beta))-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid, 637-065-5, (2S,3S,4R)-2-Carboxy-4-isopropyl-3-pyrrolidineacetic acid, CHEMBL279561, (2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid, (2S,3S,4R)-3-(carboxymethyl)-4-isopropylpyrrolidine-2-carboxylic acid, (2S,3S,4R)-3-(carboxymethyl)-4-propan-2-ylpyrrolidine-2-carboxylic acid, 2-Carboxy-4-isopropyl-3-pyrrolidineacetic acid, 1ftk, 1xhy, DHK, Dihydrokainate, UNII-MQ4LMC2HN5, SCHEMBL155919, orb1704575, .ALPHA.-DIHYDROKAINIC ACID, HMS3261K11, Tox21_500375, BDBM50240399, EX-A14576, HB0246, MFCD03412037, PDSP2_001490, AKOS024456387, CCG-221679, LP00375, SDCCGSBI-0633704.P001, NCGC00261060-01, MS-23180, XD160600, HY-100784, CS-0020424, Dihydrokainic acid, >=98% (HPLC), powder, SR-01000597697, SR-01000597697-1, (2R,3R,4S)-3-(carboxymethyl)-4-isopropylpyrrolidinium-2-carboxylate, (2S, 3S, 4R) -2-Carboxy- 4- (1- methylethyl)-3- Pyrrolidineacetic acid, (2S,3S,4R)-3-(carboxymethyl)-4-isopropyl-pyrrolidine-2-carboxylic acid, (2S,3S,4R)-4-isopropyl-3-(2-oxido-2-oxoethyl)pyrrolidinium-2-carboxylate, 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethyl)-, (2S,3S,4R)-, 3-PYRROLIDINEACETIC ACID, 2-CARBOXY-4-(1-METHYLETHYL)-, (2S-(2.ALPHA.,3.BETA.,4.BETA.))-
Theoretical properties:
molecular_formula: C10H17NO4
molecular_weight: 215.25 g/mol
exact_mass: 215.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 86.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydrokainic acid is a dicarboxylic acid. It is functionally related to a kainic acid.
chembl: DIHYDROKAINATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrokainic acid is an organic compound that contains two carboxylic acid functional groups, making it a dicarboxylic acid.  It is an inhibitor of the GLT-1 glutamate transporter.
Compound: dNaM
SMILES: O1[C@@H](c2c(OC)cc3ccccc3c2)C[C@@H]([C@H]1CO)O
InChIKey: XVSHFDVHYNHNDU-NUEKZKHPSA-N
Synonyms: dNaM, 1117893-19-2, (2R,3S,5R)-2-(hydroxymethyl)-5-(3-methoxynaphthalen-2-yl)oxolan-3-ol, 2-(2-Deoxy-beta-D-ribofuranosyl)-3-methoxynaphthalene, 1-b-D-(3-Methoxy naphthalen-2-yl)-2'-deoxyriboside; 1,4-Anhydro-2-deoxy-1-C-(3-methoxy)-naphthalenyl)-D-erythro-pentitol, orb1907369, SCHEMBL20506685, DTXSID501046397, (2R,3S,5R)-2-(hydroxymethyl)-5-(3-methoxynaphthalen-2-yl)tetrahydrofuran-3-ol
Theoretical properties:
molecular_formula: C16H18O4
molecular_weight: 274.31 g/mol
exact_mass: 274.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: dNaM is an artificial nucleobase containing a 3-methoxy-2-naphthyl group instead of a natural base.
When it was originally successfully introduced into DNA for replication in an E. coli semi-synthetic organism, it was paired up with d5SICS. For short it is called X whilst the d5SICS being called Y. d5SICS was replaced by dTPT3 in revised versions due to its improved ability to replicate in a wider range of sequence contexts. X pairs with Y using hydrophobic and packing interactions instead of hydrogen bonding, which occurs in natural base pairs. Inside the semi-synthetic organism, methyl directed mismatch repair pathway (MMR) actually fixes unnatural-natural mispairs, whereas recombinational repair actually cuts out the unnatural. The E. coli semi-synthetic organism managed to hold onto the new base for an extended time both while on a plasmid as well as when stored in the chromosome. In free DNA, rings of d5SICS and dNaM are placed in parallel planes instead of the same plane, but when inside of a DNA polymerase, they pair using an edge-to-edge conformation. dNaM and dTPT3 can also template transcription of mRNAs and tRNAs by T7 RNA polymerase that have the ability to produce decode at the E. coli ribosome to produce proteins with unnatural amino acids, expanding the genetic code.
SMILES: O=C(OC(C)(C)C)NC(/C=C/C(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)NC2CC(N([O])C(C2)(C)C)(C)C)CCCNC(=O)OCc3ccccc3)C(C)C)CCC1)Cc4ccccc4)CC(C)C
InChIKey: VDQKIDYOPUMJGQ-CYYJNZCTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A peptidomimetic that is an inhibitor of ferroptosis and prevents the onset of motor decline in a mouse model for Huntington's disease.
SMILES: O=C(O)C[C@@H]1O[C@H](/C(=C/C=C/[C@H](C[C@]2(O[C@@H]2[C@@H]([C@@H](OC)[C@H](O)C)C)C)C)/C)[C@@H](C)CC1
InChIKey: ISZXEMUWHQLLTC-LSIVYLFASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.