JAZL/ChemGist-CHON huggingface dataset:
Compound: Guanoxan
SMILES: O1c2c(OCC1CNC(=N)N)cccc2
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Synonyms: Guanoxan, 2165-19-7, Guanoxano, Guanoxanum, DTXSID3046166, 9V0MRL0R5Y, N-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]guanidine, DTXCID1026166, N-((2,3-Dihydro-1,4-benzodioxin-2-yl)methyl)guanidine, RefChem:144701, C02CC03, Guanoxane, Guanoxon, 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)guanidine, GUANIDINE, (1,4-BENZODIOXAN-2-YLMETHYL)-, Guanidine, ((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-, NCGC00160462-01, 1-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)guanidine, Guanoxan [INN:BAN], Guanoxanum [INN-Latin], Guanoxano [INN-Spanish], (1,4-Benzodioxan-2-ylmethyl)guanidine, HIUVKVDQFXDZHU-UHFFFAOYSA-N, Envacar (Salt/Mix), BRN 1251616, GUANOXAN [INN], GUANOXAN [MI], GUANOXAN [WHO-DD], UNII-9V0MRL0R5Y, MLS006011489, CHEMBL76725, SCHEMBL310657, ((2,3-Dihydro-1,4-benzodioxin-2-yl)methyl)guanidine, SCHEMBL1650333, CHEBI:134871, 2-Guanidinomethyl-1,4-benzodioxan, Tox21_111831, EBC-26202, AKOS026850122, DB13211, SMR004703270, CAS-2165-19-7, DB-226452, NS00007706, EN300-9433372, 5-19-08-00404 (Beilstein Handbook Reference), SR-01000945210, Q3778223, SR-01000945210-1, 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)guanidine, GUANIDINE, (2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYL)-, Guanoxan;(1,4-Benzodioxan-2-ylmethyl)guanidine;1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)guanidine;2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)guanidine
Theoretical properties:
molecular_formula: C10H13N3O2
molecular_weight: 207.23 g/mol
exact_mass: 207.100776666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 82.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Guanoxan is a benzodioxine.
chembl: GUANOXAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Guanoxan is a sympatholytic drug that was marketed as Envacar by Pfizer in the UK to treat high blood pressure. It was not widely used and was eventually withdrawn from the market due to liver toxicity.
Compound: TRIMAZOSIN
SMILES: O=C(OCC(O)(C)C)N1CCN(c2nc(N)c3cc(OC)c(c(c3n2)OC)OC)CC1
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Synonyms: TRIMAZOSIN, 35795-16-5, Trimazosine, Trimazosinum, trimazosina, 31L760807H, DTXSID50189319, 2-hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate, 4-(4-Amino-6,7,8-trimethoxy-2-quinazolinyl)-1-piperazinecarboxylic acid, 2-hydroxy-2-methylpropyl ester, 2-hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxy-2-quinqzolinyl)-1-piperazinecar boxylate, CP-19,106, RefChem:191718, C02CA03, DTXCID30111810, 252-732-7, (2-hydroxy-2-methylpropyl) 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate, Trimazosin (INN), TRIMAZOSIN [INN], Trimazosino, Trimazosin [INN:BAN], Trimazosine [INN-French], Trimazosinum [INN-Latin], Trimazosino [INN-Spanish], EINECS 252-732-7, UNII-31L760807H, TRIMAZOSIN [MI], 2-Hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxy-2-chinazolinyl)-1-piperazinylcarboxylat, TRIMAZOSIN [WHO-DD], Oprea1_036455, SCHEMBL113671, CHEMBL513301, orb1687568, CHEBI:135710, YNZXWQJZEDLQEG-UHFFFAOYSA-N, 35795-16-5 (free base), DB09206, 1-Piperazinecarboxylic acid, 4-(4-amino-6,7,8-trimethoxy-2-quinolinyl)-, 2-hydroxy-2-methylpropyl ester, DA-06463, HY-106554, CS-0026043, NS00002820, D08212, L013382, Q1324057, 4-(4-Amino-6,7,8-trimethoxy-2-quinazolinyl)-1-piperazinecarboxylic Acid 2-Hydroxy-2-methylpropyl Ester Hydrochloride
Theoretical properties:
molecular_formula: C20H29N5O6
molecular_weight: 435.5 g/mol
exact_mass: 435.21178366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 7
heavy_atom_count: 31
topological_polar_surface_area: 133 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trimazosin is a N-arylpiperazine.
chembl: TRIMAZOSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Trimazosin is a sympatholytic alpha-1 blocker.
SMILES: O=C(N1Cc2c(n[nH]\c(\c2)=N/N)CC1)c3ccccc3
InChIKey: ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ENDRALAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: cadralazine
SMILES: O=C(OCC)NNc1nnc(N(CC(O)C)CC)cc1
InChIKey: QLTVVOATEHFXLT-UHFFFAOYSA-N
Synonyms: cadralazine, 64241-34-5, Cadral, Cadralazina, Cadralazinum, DTXSID4048725, Ethyl 6-(ethyl(2-hydroxypropyl)amino)-3-pyridazinecarbazate, 8T96I3U713, DTXCID1028651, N-(6-(ethyl(2-hydroxypropyl)amino)pyridazin-3-yl)ethoxycarbohydrazonic acid, N-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazonic acid, RefChem:573306, C02DB04, Ethyl 3-(6-(ethyl((2RS)-2-hydroxypropyl)amino)pyridazin-3-yl)carbazate, ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate, C12H21N5O3, Hydrazinecarboxylic acid, 2-[6-[ethyl(2-hydroxypropyl)amino]-3-pyridazinyl]-, ethyl ester, ethyl 2-(6-(ethyl(2-hydroxypropyl)amino)pyridazin-3-yl)hydrazine-1-carboxylate, NCGC00182063-02, Cadraten, Cadrilan, DC-826, Cadraten; Cadrilan; DC 826; ISF 2469; Presmode, Cadralazina [Spanish], Cadralazinum [INN-Latin], Cadralazina [INN-Spanish], Hydrazinecarboxylic acid, 2-(6-(ethyl(2-hydroxypropyl)amino)-3-pyridazinyl)-, ethyl ester, Cadralazine [INN:BAN:JAN], CAS-64241-34-5, ISF-2469, BRN 0894631, Ethyl 2-(6-(ethyl(2-hydroxypropyl)amino)pyridazin-3-yl)hydrazinecarboxylate, Cadralazine?, UNII-8T96I3U713, Ethyl 2-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}hydrazine-1-carboxylate, Cadral (TN), MFCD00865833, CADRALAZINE [MI], CADRALAZINE [INN], CADRALAZINE [JAN], 3-(2-Carbethoxyhydrazino)-6-(N-(2-hydroxypropyl)ethylamino)pyridazine, 3-(6-(Ethyl-(2-hydroxypropyl)amino)pyridazin-3-yl)carbazic acid ethyl ester, Cadralazine (JP17/INN), Carbazic acid, 3-(6-(ethyl(2-hydroxypropyl)amino)pyridazin-3-yl)-, ethyl ester, Ethyl 2-(6-(ethyl(2-hydroxypropyl)amino)-3-pyridazinyl)hydrazinecarboxylate, 2-(6-(Ethyl(2-hydroxypropyl)amino)-3-pyridazinyl)-hydrazinecarboxylic acid ethyl ester, CADRALAZINE [MART.], SCHEMBL48939, CADRALAZINE [WHO-DD], orb1305155, CHEMBL2106561, CHEBI:31331, QLTVVOATEHFXLT-UHFFFAOYSA-N, CGP-18684/E, EX-A5531, Tox21_113146, AKOS016014409, Tox21_113146_1, DB13452, KS-1435, NCGC00182063-03, DA-71861, HY-106538, CS-0026010, NS00124703, D01804, E75844, F601145, SR-01000883967, Q3649490, SR-01000883967-1, BRD-A78134170-001-01-3, 3-(2-carbethoxyhydrazino)-6-[N-(2-hydroxypropyl)ethylamino]-pyridazine, ethyl2-[6-[ethyl-(2-hydroxypropyl)amino]-3-pyridazinyl] hydrazine carboxylate
Theoretical properties:
molecular_formula: C12H21N5O3
molecular_weight: 283.33 g/mol
exact_mass: 283.16443955 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 20
topological_polar_surface_area: 99.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cadralazine is an organic molecular entity.
chembl: CADRALAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cadralazine is an antihypertensive of the hydrazinophthalazine chemical class.
Compound: Oudenone
SMILES: O=C1C(=C2O[C@@H](CCC)CC2)C(=O)CC1
InChIKey: AFHDYMGMZUYZQT-QMMMGPOBSA-N
Synonyms: Oudenone, 31323-50-9, 2X2W3L9A37, 2-[(5S)-5-propyloxolan-2-ylidene]cyclopentane-1,3-dione, 1,3-Cyclopentanedione, 2-(dihydro-5-propyl-2(3H)-furylidene)-, (S)-, DTXSID70185252, 2-((5S)-5-PROPYLOXOLAN-2-YLIDENE)CYCLOPENTANE-1,3-DIONE, 2-((5S)-DIHYDRO-5-PROPYL-2(3H)-FURANYLIDENE)-1,3-CYCLOPENTANEDIONE, RefChem:909012, DTXCID80107743, (S)-2-(4,5-dihydro-5-propyl-2(3H)-furylidene)-1,3-cyclopentanedione, UNII-2X2W3L9A37, orb3024756, SCHEMBL8515013, CHEBI:224186, HY-N14880, Q7110267, (S)-2-(4,5-dihydro-5-propyl-2(3H)- furylidene)-1,3-cyclopentanedione, 1,3-CYCLOPENTANEDIONE, 2-((5S)-DIHYDRO-5-PROPYL-2(3H)-FURANYLIDENE)-, 1,3-CYCLOPENTANEDIONE, 2-(DIHYDRO-5-PROPYL-2(3H)-FURANYLIDENE)-, (S)-
Theoretical properties:
molecular_formula: C12H16O3
molecular_weight: 208.25 g/mol
exact_mass: 208.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oudenone is a member of oxolanes.
wikipedia: Oudenone is a molecule found in fungus metabolism. It is an inhibitor of the enzyme tyrosine hydroxylase.
Compound: Aquayamycin
SMILES: O=C1c2c(O)c(ccc2C(=O)C3=C1C=C[C@]4([C@]3(O)C(=O)C[C@@](O)(C)C4)O)[C@@H]5O[C@@H]([C@@H](O)[C@@H](C5)O)C
InChIKey: KCOULPRVOZDQEL-IFNZWHIZSA-N
Synonyms: Aquayamycin, DTXSID40948932, 9-(Tetrahydro-4',5'-dihydroxy-6'-methyl-2'H-pyran-2'-yl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-benz(a)anthracene-1,7,12(2H)-trione, (3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, (3R,4aR,12bS)-9-((2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione, RefChem:916075, DTXCID501513152, (3R,4aR,12bS)-9-((4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione, 26055-63-0, Urdamycinone A, NSC 184398, (1r)-1,5-anhydro-2,6-dideoxy-1-[(3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-d-arabino-hexitol, 9-(2,6-Dideoxy-beta-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione (3R-(3alpha,4aalpha,12balpha))-, orb1739911, SCHEMBL3273000, SCHEMBL30618877, CHEBI:31230, HY-N14301, NSC808862, NSC-808862, Benz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-, (3R-(3alpha,4aalpha,12balpha))-, Benz(a)anthracene-1,7,12-(2H)-trione, 3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-9-(tetrahydro-4,5-dihydroxy-6-methyl-2H-pyran-2-yl)-, Q4782842, Benz[a]anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-.beta.-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8,12b-tetrahydroxy-3-methyl-,(3R,4aR,12bS)-
Theoretical properties:
molecular_formula: C25H26O10
molecular_weight: 486.5 g/mol
exact_mass: 486.15259702 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 1
heavy_atom_count: 35
topological_polar_surface_area: 182 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aquayamycin is an angucycline.
wikipedia: Aquayamycin is an anthraquinone derivative.
It is an inhibitor of the enzyme tyrosine hydroxylase.
Saquayamycins (saquayamycins A, B, C and D) are antibiotics of the aquayamycin group found in Streptomyces nodosus cultures broth.
Compound: Tretoquinol
SMILES: O(c1c(OC)cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc1OC)C
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Synonyms: Tretoquinol, 30418-38-3, (-)-tretoquinol, S-(-)-tretoquinol, Tretoquinol, (-)-, JIO3275WGI, AQ 110, (1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol, DTXSID7023695, TRETOQUINOL HYDROCHLORIDE HYDRATE, NSC-288748, 1,2,3,4-Tetrahydro-1-(3,4,5-trimethoxybenzyl)-6,7-isoquinolinediol, Tetroquinol, (1S)-1-((3,4,5-trimethoxyphenyl)methyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, Tretoquinol-(S) HCl, RefChem:190777, AQL208, DTXCID203695, Tretoquinol Hydrochloride, (S)-, AQ110, CV705, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)-, (S)-, Tretoquinolum, Tretoquinol [INN], Tretoquinol (INN), Inolin, Tretochinolo, AQ-110, UNII-JIO3275WGI, Tretoquinolum [INN-Latin], TRETOQUINOL [WHO-DD], SCHEMBL249003, CHEMBL174984, BDBM82503, CHEBI:135461, TMQ, S-(-), CAS_65772, NSC_65772, PDSP1_000589, PDSP2_000586, DB13692, FT170152, NS00096953, D08629, Q7838878, (-)-1,2,3,4-TETRAHYDRO-1-(3,4,5-TRIMETHOXYBENZYL)ISOQUINOLINE-6,7-DIOL, (1S)-1-{[3,4,5-tris(methyloxy)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-((3,4,5-TRIMETHOXYPHENYL)METHYL)-, (1S)-
Theoretical properties:
molecular_formula: C19H23NO5
molecular_weight: 345.4 g/mol
exact_mass: 345.15762283 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 80.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tretoquinol is a member of isoquinolines.
chembl: TRETOQUINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tretoquinol is a beta-adrenergic agonist.
Compound: Higenamine
SMILES: Oc1c(O)cc2CCNC(c2c1)Cc3ccc(O)cc3
InChIKey: WZRCQWQRFZITDX-UHFFFAOYSA-N
Synonyms: Higenamine, 5843-65-2, (+-)-Norcoclaurine, (+-)-Demethylcoclaurine, DL-DEMETHYLCOCLAURINE, (+-)-O-Demethylcoclaurine, TBV5O16GAP, DTXSID70973974, O-demethylcoclaurine, 1-(p-hydroxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, RefChem:788355, DTXCID00964092, Demethyl-Coclaurine, Norcoclaurine, (RS)-norcoclaurine, 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol, (+/-)-Higenamine - synthetic, (R,S)-Norcoclaurine, CHEBI:18418, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol, Demethylcoclaurine, 6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline, UNII-TBV5O16GAP, 6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline, (R)-Higenamine, WZRCQWQRFZITDX-UHFFFAOYSA-N, Coclaurine, O-demethyl-, (+-)-, Higenamine - natural, Higenamine [M+H]+, 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (+-)-, HIGENAMINE [WHO-DD], orb105353, CHEMBL19344, SCHEMBL636788, SCHEMBL30105922, Norcoclaurine;Demethyl-Coclaurine, (+/-)-DEMETHYLCOCLAURINE, HY-N2037, MSK40288, BDBM50594953, EBC-12801, MFCD01736979, s3294, AKOS023077522, DB12779, FS-8108, NCGC00408795-01, AC-26394, FH145240, XH164059, DB-072479, CS-0018527, C06346, EN300-822192, Q5754240, BRD-A55204514-003-01-2, 1,2,3,4-tetrahydro-1-(4-hydroxybenzyl)isoquinoline-6,7-diol, 1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol #, Isoquinolin-6,7-diol, 1,2,3,4-tetrahydro-1-[4-hydroxybenzyl]-, (+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol, 6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-
Theoretical properties:
molecular_formula: C16H17NO3
molecular_weight: 271.31 g/mol
exact_mass: 271.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 242 - 244 °C
Descriptions:
pubchem: (RS)-norcoclaurine is a norcoclaurine. It is a conjugate base of a (RS)-norcoclaurinium.
chembl: HIGENAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Higenamine (norcoclaurine) is a chemical compound found in a variety of plants including Nandina domestica (fruit), Aconitum carmichaelii (root),  Asarum heterotropioides, Galium divaricatum (stem and vine), Annona squamosa, and Nelumbo nucifera (lotus seeds).
Higenamine is found as an ingredient in sports and weight loss dietary supplements sold in the US. The US Food and Drug Administration has received reports of adverse effects from higenamine-containing supplements since 2014, but higenamine's health risks remain poorly understood.
Compound: cimaterol
SMILES: OC(c1cc(C#N)c(N)cc1)CNC(C)C
InChIKey: BUXRLJCGHZZYNE-UHFFFAOYSA-N
Synonyms: cimaterol, 54239-37-1, cimatrol, Cimaterolum, AB-A 663, AC 263,780, DTXSID2045652, ZPY8VRF0GB, ABA-663, 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile, AC-263780, AB-A 66, AB-A-66, CL-263,780, DTXCID0025652, 2-amino-5-(1-hydroxy-2-(propan-2-ylamino)ethyl)benzonitrile, 5-(1-hydroxy-2-(isopropylamino)ethyl)anthranilonitrile, RefChem:577139, Benzonitrile, 2-amino-5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-, Cimater, MFCD00209815, 2-amino-5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzonitrile, Cimaterol D7, Benzonitrile, 2-amino-5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-, (+-)-, 2-Amino-5-(1-hydroxy-2-(isopropylamino)ethyl)benzonitrile, 2-Amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitrile, NCGC00024589-02, Cimaterol 100 microg/mL in Acetonitrile, Cimaterolum [Latin], CL 263780;CL-263780;CL263780, Cimaterol [USAN:INN], CAS-54239-37-1, UNII-ZPY8VRF0GB, 2-Amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]benzonitrile, 2-Amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]benzonitrile; CL 263780; Cimaterol, BUXRLJCGHZZYNE-UHFFFAOYSA-N, (+-)-5-(1-Hydroxy-2-(isopropylamino)ethyl)anthranilonitrile, CIMATEROL [INN], CIMATEROL [MI], Cimaterol (USAN/INN), CIMATEROL [USAN], BSPBio_001582, KBioGR_000302, KBioSS_000302, SCHEMBL250088, CHEMBL1374751, BCBcMAP01_000252, CHEBI:91807, GTPL12578, KBio2_000302, KBio2_002870, KBio2_005438, KBio3_000603, KBio3_000604, MSK1309, Bio1_000410, Bio1_000899, Bio1_001388, Bio2_000302, Bio2_000782, GLXC-07125, HMS1361P04, HMS1791P04, HMS1989P04, HMS2089K03, HMS3266O17, HMS3402P04, HMS3414G13, HMS3678G13, AB-A-663, Tox21_110908, BDBM50432700, EBC-06484, AKOS022653417, MSK1309-1000M, Tox21_110908_1, FC20437, IDI1_034052, NCGC00024589-03, NCGC00024589-04, NCGC00024589-05, NCGC00024589-06, AS-55897, Cimaterol Solution in Methanol, 1000ug/mL, CS-0020606, NS00000687, Cimaterol, VETRANAL(TM), analytical standard, A11658, D03502, EN300-384082, AB01275431-01, SR-01000597648, Q5120112, SR-01000597648-1, BRD-A65440446-001-02-5, BRD-A65440446-001-03-3, BRD-A65440446-001-04-1, Z1509141766, 2-Amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitrile #, (.+/-.)-5-[1-Hydroxy-2-(isopropylamino)ethyl]anthranilonitrile, (+/-)-5-(1-HYDROXY-2-(ISOPROPYLAMINO)ETHYL)ANTHRANILONITRILE, BENZONITRILE, 2-AMINO-5-(1-HYDROXY-2-((1-METHYLETHYL)AMINO)ETHYL)-, (+/-)-, Benzonitrile, 2-amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, (.+/-.)-
Theoretical properties:
molecular_formula: C12H17N3O
molecular_weight: 219.28 g/mol
exact_mass: 219.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 82.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is a nitrile and a member of benzenes.
chembl: CIMATEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cimaterol (INN) is a beta-adrenergic agonist.
Compound: 253304-60-8
SMILES: O=C1C2(C(=O)OC)C(N(C)C(C1(C(=O)OC)CN(C2)C)c3ncccc3)c4ncccc4
InChIKey: NXOACBKUEYYEQP-UHFFFAOYSA-N
Synonyms: 253304-60-8, HZ2, NSC613190, dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate, CHEMBL177284, HZ-2, SCHEMBL1131484, SCHEMBL29366723, DTXSID90326741, BDBM50092516, NSC-613190, PD159812, Q5636282, 3-{[(Methoxycarbonyl-pyridin-2-yl-methyl)-methyl-amino]-pyridin-2-yl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester, dimethyl 3,7-dimethyl-9-oxo-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate, Dimethyl 3,7-dimethyl-9-oxo-2,4-di(2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate, Dimethyl 3,7-dimethyl-9-oxo-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
Theoretical properties:
molecular_formula: C23H26N4O5
molecular_weight: 438.5 g/mol
exact_mass: 438.19031994 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 102 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: HZ-2 is a drug which acts as a highly selective κ-opioid receptor agonist. It is a potent analgesic with around the same potency as morphine, with a long duration of action and high oral bioavailability. Side effects include sedation, nausea and dysphoria as well as diuretic effects.
Compound: 3-oxopentanedioic acid
SMILES: O=C(O)CC(=O)CC(=O)O
InChIKey: OXTNCQMOKLOUAM-UHFFFAOYSA-N
Synonyms: 3-oxopentanedioic acid, 3-Oxoglutaric acid, Acetonedicarboxylic acid, Pentanedioic acid, 3-oxo-, beta-KETOGLUTARIC ACID, UNII-IH7P7WO21P, IH7P7WO21P, EINECS 208-797-9, .BETA.-KETOGLUTARIC ACID, DTXSID2060252, EC 208-797-9, ACETONEDICARBOXYLIC ACID [MI], 3Oxoglutaric acid, 3Ketoglutaric acid, betaKetoglutaric acid, 3oxopentanedioic acid, Pentanedioic acid, 3oxo, RefChem:109004, 1,3Acetonedicarboxylic acid, DTXCID2041626, 542-05-2, 1,3-Acetonedicarboxylic acid, acetone-1,3-dicarboxylic acid, MFCD00002711, 3-Oxopentane-1,5-dioic acid, 3-oxoglutarate, 3-Ketoglutaric Acid, b-ketoglutaric acid, acetondicarbonsaure, 6JN, 3-oxopentanedioicacid, 3-oxo-pentanedioic acid, Glutaric acid, 3-oxo-, Metronidazole Impurity 22, SCHEMBL28522, 1.3-acetonedicarboxylic acid, 1,3-acetone dicarboxylic acid, acetone 1,3-dicarboxylic acid, 1,3-diacetonedicarboxylic acid, I(2)-KetoglutarsA currencyure, orb1689872, CHEBI:88950, 1,3-Acetonedicarboxylic acid,96%, BBL027398, s6048, SBB065807, STL382157, AKOS005146511, AC-3531, CS-W007752, EBC-153124, FA00389, FS-4496, HY-W007752, PD099520, SY001562, K0006, NS00002494, ST50823999, 1,3-Acetonedicarboxylic acid, technical grade, EN300-20020, C23054, F066651, Q2823239, F2191-0194, Z104476434, 72B67DDF-F659-43AA-9A12-E57411FDE057, 3-Ketoglutaric acid; 3-Oxoglutaric acid; 3-Oxopentanedioic acid
Theoretical properties:
molecular_formula: C5H6O5
molecular_weight: 146.10 g/mol
exact_mass: 146.02152329 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 138 °C
Descriptions:
pubchem: 3-Oxoglutaric acid is an oxo carboxylic acid. It is a conjugate acid of a 3-oxoglutarate(2-).
wikipedia: In organic chemistry, a dicarboxylic acid is an organic compound containing two carboxyl groups (−COOH). The general molecular formula for dicarboxylic acids can be written as HO2C−R−CO2H, where R can be aliphatic or aromatic. In general, dicarboxylic acids show similar chemical behavior and reactivity to monocarboxylic acids. Dicarboxylic acids are usually colorless solids.  A wide variety of dicarboxylic acids are used in industry. Adipic acid, for example, is a precursor to certain kinds of nylon. A wide variety of dicarboxylic acids are found in nature. Aspartic acid and glutamic acid are two amino acids found in all life.  Succinic and fumaric acids are essential for metabolism. A large inventory of derivatives are known including many mono- and diesters, amides, etc.