JAZL/ChemGist-CHON huggingface dataset:
Compound: Cilansetron
SMILES: O=C1c2c3c4c(ccc3)CCCn4c2CC[C@@H]1Cn5c(ncc5)C
InChIKey: NCNFDKWULDWJDS-OAHLLOKOSA-N
Synonyms: Cilansetron, 120635-74-7, KC-9946, 2J6DQ1U5B5, DTXSID40152951, 10-((2-methyl-1H-imidazol-1-yl)methyl)-5,6,8,9,10,11-hexahydro-4H-pyrido(3,2,1-jk)carbazol-11-one, 4H-Pyrido(3,2,1-jk)carbazol-11(8H)-one, 5,6,9,10-tetrahydro-10-((2-methyl-1H-imidazol-1-yl)methyl)-, (R)-, cilansetronum, RefChem:577132, DTXCID5075442, A03AE03, (12R)-12-((2-methyl-1H-imidazol-1-yl)methyl)-1-azatetracyclo(7.6.1.0?,1?.01?,1?)hexadeca-5(16),6,8,10(15)-tetraen-11-one, (12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one, (10R)-5,6,9,10-Tetrahydro-10-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one, Cilansetron [INN], Cilansetron (USAN/INN), Cilansetron [USAN:INN], UNII-2J6DQ1U5B5, CILANSETRON [MI], CILANSETRON [USAN], CILANSETRON [MART.], SCHEMBL15950, CILANSETRON [WHO-DD], GTPL2297, orb1700857, CHEMBL2103778, SCHEMBL29883543, BDBM50231569, AKOS040748135, DB04885, HY-105109, CS-0025026, NS00068100, D03495, Q5119931, (-)-(R)-5,6,9,10-Tetrahydro-10-((2-methylimidazol-1-yl)methyl)-4H-pyrido(3,2,1-jk)carbazol-11(8H)-one, (10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one, (10R)-5,6,9,10-TETRAHYDRO-10((2-METHYLIMIDAZOL-1-YL)METHYL)-4H-PYRIDOL(3,2,1-JK)CARBAZOL-11(8H)-ONE, 4H-PYRIDO(3,2,1-JK)CARBAZOL-11(8H)-ONE, 5,6,9,10-TETRAHYDRO-10-((2-MRTHYL-1H-INIDAZOL-1-YL)METHYL)-, (10R)-
Theoretical properties:
molecular_formula: C20H21N3O
molecular_weight: 319.4 g/mol
exact_mass: 319.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 39.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CILANSETRON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cilansetron is an experimental drug that is a 5-HT3 antagonist under development by Solvay Pharmaceuticals.
5-HT3 receptors are responsible for causing many things from nausea to excess bowel movements. In conditions such as irritable bowel syndrome (IBS), the receptors have become faulty or oversensitive. 5-HT3 antagonists work by blocking the nervous and chemical signals from reaching these receptors.
Studies have shown that the drug can improve quality of life in men and women with diarrhea-predominant IBS. Cilansetron is the first 5-HT antagonist specifically designed for IBS that is effective in men as well as women.
In 2005, Solvay received response from the U.S. Food and Drug Administration that cilansertron is not approvable without additional clinical trials; further development has been discontinued.
Compound: porphobilinogen
SMILES: O=C(O)Cc1c([nH]cc1CCC(=O)O)CN
InChIKey: QSHWIQZFGQKFMA-UHFFFAOYSA-N
Synonyms: porphobilinogen, 487-90-1, 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID, 3-(5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid, 1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-4-(carboxymethyl)-, 74KHC72QXK, 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propionic acid, DTXSID4060070, CHEBI:17381, RefChem:175301, DTXCID3040641, 207-666-3, 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid, PBG, CHEMBL1235151, UNII-74KHC72QXK, 2-aminomethylpyrrol-3-acetic acid 4-propionic acid, 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic Acid; PBG;3-[5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic Acid hydrate, EINECS 207-666-3, Porphobilinogen, powder, 5-(aminomethyl)-4-(carboxymethyl)-pyrrole-3-propionic acid, PORPHOBILINOGEN [MI], SCHEMBL188532, BDBM50596183, EX-A10738, AKOS015894423, CS-W014211, DB02272, HY-W013495, AC-37640, NS00015147, Aminolevulinic Acid Hydrochloride Impurity 17, C00931, F85627, Q421178, 5-(aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionate, Pyrrole-3-propionic acid, 5-(aminomethyl)-4-(carboxymethyl)-, 3-(5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoicacid, 3-(5-Aminomethyl-4-carboxymethyl-1H-pyrrol-3-yl)-propionic acid, 49E0A216-4AD4-42E3-B491-2A6371927562, 1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-4-(carboxymethyl)- (9CI), Pyrrole-3-propionic acid, 5-(aminomethyl)-4-(carboxymethyl)- (6CI,8CI)
Theoretical properties:
molecular_formula: C10H14N2O4
molecular_weight: 226.23 g/mol
exact_mass: 226.09535693 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Porphobilinogen is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-).
chebi: A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Porphobilinogen deaminase (hydroxymethylbilane synthase, or uroporphyrinogen I synthase) is an enzyme (EC 2.5.1.61) that in humans is encoded by the HMBS gene. Porphobilinogen deaminase is involved in the third step of the heme biosynthetic pathway. It catalyzes the head to tail condensation of four porphobilinogen molecules into the linear hydroxymethylbilane while releasing four ammonia molecules:
Compound: 34562-97-5
SMILES: O=C(NCCCC(=O)O)c1cnccc1
InChIKey: NAJVRARAUNYNDX-UHFFFAOYSA-N
Synonyms: 34562-97-5, Nicotinoyl-GABA, GABA-NG, Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, 0S5N9SEK4N, Butanoic acid, 4-((3-pyridinylcarbonyl)amino)-, DTXSID40188098, 4-((3-Pyridinylcarbonyl)amino)butanoic acid, 4-[(3-pyridinylcarbonyl)amino]butanoic acid, RefChem:863098, DTXCID70110589, 4-(Nicotinamido)butanoic acid, Pikamilone, Picamilon, Pikamilon, N-(3-Carboxypropyl)nicotinamide, 4-(pyridine-3-carbonylamino)butanoic acid, MFCD00186518, Pikamilone (sodium), 4-[(pyridin-3-yl)formamido]butanoic acid, 3-((3-Carboxypropyl)carbamoyl)pyridine, 3-[(3-CARBOXYPROPYL)CARBAMOYL]PYRIDINE, Nicotinoyl-?-aminobutyric Acid, 4-(3-pyridylcarbonylamino)butanoic acid, Nicotinoyl-GABA; Nicotinoyl-gamma-aminobutyric acid, UNII-0S5N9SEK4N, Nicotinoyl-GABA (sodium); Nicotinoyl-gamma-aminobutyric acid (sodium), 4-[(pyridin-3-ylcarbonyl)amino]butanoic acid, N-Nicotinoyl-GABA, N-nicotinoyl-gamma-aminobutyric acid, PIKATROPIN, PYCAMILON, 4-[(Pyridine-3-carbonyl)amino]butyric acid, CBKinase1_003003, CBKinase1_015403, 4-(Nicotinamido)butyric Acid, SCHEMBL678984, orb1304342, CHEMBL4303255, SCHEMBL29560373, NAJVRARAUNYNDX-UHFFFAOYSA-N, GLXC-04504, HMS3886A04, HMS5084C14, EBC-03675, s5363, SBB001561, STK760083, AKOS000126425, CCG-266641, FP15522, SB77795, 4-(Pyridine-3-carboxamido)butanoic acid, AC-19324, AC-33105, AS-14847, ST037112, SY050468, DB-048646, HY-107482, NICOTINOYL-.GAMMA.-AMINOBUTYRIC ACID, CS-0028604, EU-0052131, N0998, NS00029684, 4[(pyridine-3-carbonyl)-amino]-butyric acid, D70208, EN300-113400, Nicotinoyl-GABA; Nicotinoyl--aminobutyric acid, F240109, SR-01000523993, Q4362563, SR-01000523993-1, BRD-K56691760-001-01-2, Z235541930, Nicotinoyl-GABA (sodium); Nicotinoyl--aminobutyric acid (sodium)
Theoretical properties:
molecular_formula: C10H12N2O3
molecular_weight: 208.21 g/mol
exact_mass: 208.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 79.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Picamilon (also known as N-nicotinoyl-GABA, pycamilon, and pikamilon) is a drug formed by a synthetic combination of niacin and γ-aminobutyric acid (GABA). It was developed in the Soviet Union in 1969 and further studied in both Russia and Japan as a prodrug of GABA.
In Russia, picamilon is sold as a prescription drug. The rights to the drug belong to the Russian pharmaceutical company NPK ECHO ("НПК ЭХО"). It is not approved for sale in the United States and has been deemed an adulterating agent in dietary supplements, with five American companies required to remove their picamilon products from the market in November 2015.  However, as recently as 2020, picamilon has been found in pharmaceutical dosages in over-the-counter supplements in the US.
Compound: 65527-62-0
SMILES: O=C(N(CC)CC)[C@@H]1C=C2c3c4c([nH]cc4C[C@H]2N(C1)CC)ccc3
InChIKey: MYNOUXJLOHVSMQ-DNVCBOLYSA-N
Synonyms: 65527-62-0, ETH-LAD, N-EthylnorLSD, N-Ethylnorlysergic acid N,N-diethylamide, 21Z2736X9Q, 6-Ethyl-6-nor-lysergic acid diethylamide, 6-ETHYL-6-NOR-LSD, DTXSID90215823, (6aR,9R)-N,N,7-triethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N,N,6-TRIETHYL-, (8.BETA.)-, (6aR,9R)-N,N,7-triethyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, RefChem:830005, DTXCID20138314, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N,N,6-TRIETHYL-, (8BETA)-, 976-601-5, N-Ethyl Norlysergic Acid N,N-Diethylamide, UNII-21Z2736X9Q, ETH-LAD (solution), (8ss)-9,10-Didehydro-N,N,6-triethylergoline-8-carboxamide; N-EthylnorLSD; N-Ethylnorlysergic Acid N,N-diethylamide;, CHEMBL22694, orb2814680, SCHEMBL20970885, N,N,6-Triethyl-9,10-didehydroergoline-8beta-carboxamide, Ergoline-8-carboxamide, 9,10-didehydro-N,N,6-triethyl-, (8b)-, Q5324462
Theoretical properties:
molecular_formula: C21H27N3O
molecular_weight: 337.5 g/mol
exact_mass: 337.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lysergamides, also known as ergoamides or as lysergic acid amides, are amides of lysergic acid (LA). They are ergolines, with some lysergamides being found naturally in ergot as well as other fungi. Lysergamides are notable in containing embedded phenethylamine and tryptamine moieties within their ergoline ring system.
The simplest lysergamides are ergine (lysergic acid amide; LSA) and isoergine (iso-lysergic acid amide; iso-LSA). In terms of pharmacology, the lysergamides include numerous serotonin and dopamine receptor agonists, most notably the psychedelic drug lysergic acid diethylamide (LSD) but also a number of pharmaceutical drugs like ergometrine, methylergometrine, methysergide, and cabergoline. Various analogues of LSD, such as the psychedelics ALD-52 (1A-LSD), ETH-LAD, LSZ, and 1P-LSD and the non-hallucinogenic 2-bromo-LSD (BOL-148), have also been developed. Ergopeptines like ergotamine, dihydroergotamine, and bromocriptine are also lysergamides, but with addition of a small peptide moiety at the amide. Close analogues of lysergamides that are not technically lysergamides themselves include lisuride, terguride, bromerguride, and JRT.
Lysergamides were first discovered and described in the 1930s.
Simplified or partial ergolines and lysergamides, such as NDTDI (8,10-seco-LSD), DEMPDHPCA, and N-DEAOP-NMT, are also known.
Compound: Daunosamine
SMILES: O=CC[C@H](N)[C@H](O)[C@@H](O)C
InChIKey: WPJRFCZKZXBUNI-HCWXCVPCSA-N
Synonyms: Daunosamine, 26548-47-0, L-Daunosamine, (3S,4S,5S)-3-amino-4,5-dihydroxyhexanal, CHEBI:32539, RefChem:924397, GlyTouCan:G86102JI, G86102JI, 3-Amino-2,3,6-trideoxy-L-lyxo-hexose, 6,6,6-trifluoro-L-daunosamine, SCHEMBL272883, DTXSID30895022, WPJRFCZKZXBUNI-HCWXCVPCSA-N, AKOS006239990, 3-amino-2,3,6-trideoxy-l-lyxo-hex-ose, Q5228055
Theoretical properties:
molecular_formula: C6H13NO3
molecular_weight: 147.17 g/mol
exact_mass: 147.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Daunosamine is a hexosamine and a trideoxyhexose derivative.
wikipedia: Daunosamine is a deoxy sugar and amino sugar of the hexosamine class.
Daunosamine is a component of the anthracycline class of antineoplastics, linked to a derivative of naphthacene. It is a component of birch juice.
The compound is soluble in water and responds with polymers like cellulose and lignin if it is in excess, so collection of birch juice is very helpful for the birch tree.
The dnrQ gene is required for the synthesis of daunosamine.
Compound: 2089577-97-7
SMILES: O1C(O)C[C@](OC)(C)[C@H]([C@@H]1C)O
InChIKey: YHVUVJYEERGYNU-SBEGJHHSSA-N
Synonyms: 2089577-97-7, (4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol, Azithromycin Impurity 30, starbld0025828, SCHEMBL8026553, Q4859770
Theoretical properties:
molecular_formula: C8H16O4
molecular_weight: 176.21 g/mol
exact_mass: 176.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cholestane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC3)CCC1CCCC2)C
InChIKey: XIIAYQZJNBULGD-LDHZKLTISA-N
Synonyms: Cholestane, cholesten, 14982-53-7, Cholestane (VAN), (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, cholestan, EINECS 239-062-0, NSC 140722, 5alpha/beta-cholestane, SCHEMBL135273, SCHEMBL965344, GTPL2802, SCHEMBL3009783, SCHEMBL11614411, CHEBI:35516, XIIAYQZJNBULGD-LDHZKLTISA-N, DTXSID701357332, NS00007297, C19661, Q3682585, (8R-(8I+/-,9I(2),10I+/-,13I+/-,14I(2),17I+/-(R))-17, 5-dimethylhexyl)- hexadecahydro-10,13-dimethyl-1H-cyclopenta- [a]phenanthrene
Theoretical properties:
molecular_formula: C27H48
molecular_weight: 372.7 g/mol
exact_mass: 372.375601531 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 27
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cholestane is a steroid fundamental parent.
wikipedia: Cholestane is a saturated tetracyclic steroid biosynthetically derived from triterpenoids. This 27-carbon biomarker is produced by diagenesis of cholesterol and is one of the most abundant biomarkers in the rock record. Presence of cholestane, its derivatives and related chemical compounds in environmental samples is commonly interpreted as an indicator of animal life and/or traces of O2, as animals are known for exclusively producing cholesterol, and thus has been used to draw evolutionary relationships between ancient organisms of unknown phylogenetic origin and modern metazoan taxa. Cholesterol is made in low abundance by other organisms (e.g., rhodophytes, land plants), but because these other organisms produce a variety of sterols it cannot be used as a conclusive indicator of any one taxon. It is often found in analysis of organic compounds in petroleum.
Compound: EQUILENIN
SMILES: O=C1[C@@]2([C@H](c3c(c4c(cc(O)cc4)cc3)CC2)CC1)C
InChIKey: PDRGHUMCVRDZLQ-WMZOPIPTSA-N
Synonyms: EQUILENIN, 517-09-9, Equilenine, d-Equilenin, (+)-Equilenin, 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one, 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one, W8FTJ17C4J, DTXSID2052156, CHEBI:34739, NSC-9901, Estra-1,3,5,7,9-pentaen-17-one, 3-hydroxy-, RefChem:591014, DTXCID7030725, 208-230-5, (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one, Equilenin 100 microg/mL in Acetonitrile, 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one, NSC 9901, EQU, Equilenina [Spanish], UNII-W8FTJ17C4J, Estra-1,3,5(10),6,8-pentaen-17-one, 3-hydroxy-, CCRIS 9075, 1ogx, 1ogz, PDRGHUMCVRDZLQ-WMZOPIPTSA-N, EINECS 208-230-5, 6,8-didehydroestrone, BRN 2335367, 1w6y, EQUILENIN [MI], 4-08-00-01420 (Beilstein Handbook Reference), SCHEMBL120922, 3-Hydroxyoestra-1,3,5(10),6,8-pentaen-17-one, CHEMBL225546, orb1705975, SCHEMBL29643436, BDBM50423545, LMST02010007, AKOS030240677, DB03515, FE22774, HY-116865, CS-0066711, H53356, 3-Hydroxyestra-1(10),2,4,6,8-pentaen-17-one, Q5384461, d-3-hydroxy-1,3,5(10),6,8-estrapentaen-17-one, 3-Hydroxy-13-methyl-11,12,13,14,15,16-hexahydrocyclopenta[a]phenanthren-17-one, (13S,14S)-3-Hydroxy-13-methyl-12,13,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17(14H)-one, (3aS,11aS)-7-hydroxy-11a-methyl-2,3,3a,10,11,11a-hexahydro-1H-cyclopenta[a]phenanthren-1-one
Theoretical properties:
molecular_formula: C18H18O2
molecular_weight: 266.3 g/mol
exact_mass: 266.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Equilenin is a 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women. It has a role as an antioxidant and a mammalian metabolite. It is a 17-oxo steroid and a 3-hydroxy steroid.
chebi: A 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women.
chembl: EQUILENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Equilenin, also known as 6,8-didehydroestrone, as well as estra-1,3,5(10),6,8-pentaen-3-ol-17-one, is a naturally occurring steroidal estrogen obtained from the urine of pregnant mares. It is used as one of the components in conjugated estrogens (brand name Premarin). It was the first complex natural product to be fully synthesized, in work reported by 1940 by Bachmann and Wilds.
SMILES: Oc1ccc(/C=C/CO)cc1
InChIKey: PTNLHDGQWUGONS-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: 4-Hydroxycinnamyl alcohol with <i>E</i>-configuration of the propenyl double bond. It is one of the main monolignols.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1c(O)c(OC)cc(c1)/C=C/CO)C
InChIKey: LZFOPEXOUVTGJS-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Sinapyl alcohol in which the configuration of the propenyl double bond is <i>E</i>.  It is one of the main monolignols.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O[C@H]1[C@]2([C@@](O)([C@@H]3CC=C4[C@@]([C@H]3C1)(CC[C@@H](C4)O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)OC)C)[C@H](C6)OC)C)[C@H](C5)OC)C)C)CC[C@@H]2C(=O)C)C)/C(=C/C)/C
InChIKey: CBMQKMMZBOSHHP-VXXSQTRDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: trimetrexate
SMILES: O(c1c(OC)cc(NCc2c(c3c(nc(N)nc3cc2)N)C)cc1OC)C
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Synonyms: trimetrexate, 52128-35-5, Trimetrexato, Trimetrexatum, NSC-249008, NSC 249008, UPN4ITI8T4, NSC249008, 2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline, 5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)quinazoline-2,4-diamine, 5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine, DTXSID3023714, 2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-, 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine, NSC328564, Trimexate, Hydrate, Trimetrexate, RefChem:899934, DTXCID603714, JB11, P01AX07, CI898, Monohydrate, Monoacetate Trimetrexate, CI-898, Trimetrexatum [INN-Latin], Trimetrexato [INN-Spanish], Jb-11, TMQ, 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine, CHEMBL119, JB 11, Trimetrexate Hydrate, HSDB 6545, NCGC00161419-02, UNII-UPN4ITI8T4, Trimetrexate (USAN/INN), Trimetrexate [USAN:INN:BAN], 251301-18-5, TRIMETREXATE [MI], TRIMETREXATE [INN], TRIMETREXATE [HSDB], TRIMETREXATE [USAN], SCHEMBL3983, TRIMETREXATE [VANDF], BIDD:GT0129, TRIMETREXATE [WHO-DD], CHEBI:9737, GTPL7613, orb1706514, SCHEMBL29376841, SCHEMBL29403928, BDBM18268, EBC-26820, EX-A10496, MFCD00866404, 2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-, 6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine, AKOS030257627, DB01157, 5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine, NCGC00161419-01, NCGC00161419-03, NCGC00161419-04, NCGC00161419-07, 72828-03-6, HY-10373, MS-25931, DB-242472, NS00068348, D06238, F85148, EN300-7481403, Q7842225, 2, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-, 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylamino)methyl]quinazoline
Theoretical properties:
molecular_formula: C19H23N5O3
molecular_weight: 369.4 g/mol
exact_mass: 369.18008961 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 215-217 °C
Descriptions:
pubchem: Trimetrexate is a member of quinazolines. It has a role as an antifungal drug.
chembl: TRIMETREXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Trimetrexate is a quinazoline derivative. It is a dihydrofolate reductase inhibitor.
Compound: 2-Butynedinitrile
SMILES: N#CC#CC#N
InChIKey: ZEHZNAXXOOYTJM-UHFFFAOYSA-N
Synonyms: 2-Butynedinitrile, Dicyanoacetylene, ACETYLENEDICARBONITRILE, 1,2-Dicyanoacetylene, BRN 1735267, NCC.$.CCN, DTXSID50147919, 4-02-00-02295 (Beilstein Handbook Reference), 2Butynedinitrile, Sousazote de carbone, 2Butynedinitrile (9CI), RefChem:109147, 2-Butynedinitrile (9CI), DTXCID3070410, ZEHZNAXXOOYTJM-UHFFFAOYSA-N, Dicyanoethyne, 1071-98-3, Sous-azote de carbone, Sous-azote de carbone [French], dicyanovinylene, C4N2, SCHEMBL199919, MFCD01673524, AKOS006279566, Q903293
Theoretical properties:
molecular_formula: C4N2
molecular_weight: 76.06 g/mol
exact_mass: 76.006148008 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dicyanoacetylene, also called carbon subnitride or but-2-ynedinitrile (IUPAC), is a compound of carbon and nitrogen with chemical formula C4N2. At room temperature, dicyanoacetylene is a colorless volatile liquid. It has a linear molecular structure, N≡C−C≡C−C≡N (often abbreviated as NC4N), with alternating triple and single covalent bonds. It can be viewed as acetylene with the two hydrogen atoms replaced by cyanide groups.
Because of its high endothermic heat of formation, dicyanoacetylene can explode to carbon powder and nitrogen gas, and it burns in oxygen with a bright blue-white flame at a temperature of 5,260 K (4,990 °C; 9,010 °F), the hottest flame in oxygen; burned in ozone at high pressure the flame temperature exceeds 6,000 K (5,730 °C; 10,340 °F). Dicyanoacetylene polymerizes at room temperature into a dark solid.