JAZL/ChemGist-CHON huggingface dataset:
Compound: Methyl 3-amino-4-hydroxybenzoate
SMILES: O=C(OC)c1cc(N)c(O)cc1
InChIKey: VNQABZCSYCTZMS-UHFFFAOYSA-N
Synonyms: Methyl 3-amino-4-hydroxybenzoate, Orthocaine, Orthoform, Orthoderm, BENZOIC ACID, 3-AMINO-4-HYDROXY-, METHYL ESTER, methyl 3-amino-4-hydroxy-benzoate, UNII-JK16YI13QK, EINECS 208-627-3, JK16YI13QK, BRN 0608715, AI3-04738, ORTHOCAINE [MI], NSC-9813, DTXSID2060208, 1-HYDROXY-2-AMINO-4-CARBOMETHOXYBENZENE, 3-14-00-01477 (Beilstein Handbook Reference), RefChem:157442, DTXCID6041474, VNQABZCSYCTZMS-UHFFFAOYSA-N, 536-25-4, Aminobenz, 3-Amino-4-hydroxybenzoic acid methyl ester, Methyl m-amino-p-hydroxybenzoate, MFCD00017095, Methyl 4-hydroxy-3-aminobenzoate, Methyl 3-amino-4-hydroxybenzenecarboxylate, Orthoform new, NSC 9813, Methyl-3-amino-4-hydroxybenzoate, Mehyl3-amino-4-hydroxybenzoate, Mehyl 3-amino-4-hydroxybenzoate, 2-Hydroxy-5-(methoxycarbonyl)aniline, SCHEMBL24412, 3-AMINO-4-HYDROXY-BENZOIC ACID METHYL ESTER, SCHEMBL6201137, 2-amino-4-methoxycarbonylphenol, SCHEMBL29357340, CHEBI:34904, NSC9813, m-Amino-p-oxybenzoesauremethylester, ALBB-026058, MSK162627, SBB053757, STK735963, AKOS002025065, CS-W005637, EA-0857, FO26589, HY-W005637, BL008084, SY017429, DB-005449, ST4111848, NS00032795, methyl 3-amino-4-hydroxybenzoate, AldrichCPR, EN300-192844, F066829, Q6581458, Z802838774, 3-Amino-4-hydroxybenzoic acid methyl ester, Aminobenz, Orthocaine, Orthoderm, NSC 9813, Methyl m-amino-p-hydroxybenzoate,Benzoic acid, 3-amino-4-hydroxy-, methyl ester, Methyl 4-hydroxy-3-aminobenzoate, Orthoform New, Orthoform (6CI), 1-Hydroxy-2-amino-4-carbomethoxybenzene, Methyl 3-amino-4-hydroxybenzoate
Theoretical properties:
molecular_formula: C8H9NO3
molecular_weight: 167.16 g/mol
exact_mass: 167.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 72.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Orthoform is a benzoate ester.
wikipedia: Orthocaine is a local anesthetic. Developed in the 1890s, it was found to be of limited use due to its low solubility in water, but it has been used in powdered form to dust onto painful wounds.
Compound: MEPRYLCAINE
SMILES: O=C(OCC(NCCC)(C)C)c1ccccc1
InChIKey: VXJABHHJLXLNMP-UHFFFAOYSA-N
Synonyms: MEPRYLCAINE, Oracaine, Epirocaine, Epirocain, 495-70-5, Meprylcaine [INN], Meprilcaino, Meprylcainum, Meprylcainum [INN-Latin], Meprilcaino [INN-Spanish], meprilcaina, UNII-82YT7WU9PW, 82YT7WU9PW, 2-Methyl-2-(propylamino)-1-propanol benzoate, BRN 2581683, MEPRYLCAINE [MI], Benzoesaeure-(2-methyl-2-propylaminopropylester), 1-Propanol, 2-methyl-2-(propylamino)-, benzoate, MEPRYLCAINE [WHO-DD], DTXSID70197810, 4-09-00-00565 (Beilstein Handbook Reference), 2-Methyl-2-(propylamino)-1-propanol benzoate (ester), 1-Propanol, 2-methyl-2-(propylamino)-, benzoate (ester), Oracaine (TN), 2-METHYL-2-PROPYLAMINOPROPYL BENZOATE, Meprylcainum (INN-Latin), Meprilcaino (INN-Spanish), 1-PROPANOL-2-METHYL-2-(PROPYLAMINO)-, BENZOATE (ESTER), .BETA.-(N-PROPYLAMINO)-.BETA.,.BETA.-DIMETHYLETHYL BENZOATE, RefChem:156526, DTXCID30120301, 1-Propanol, 2-methyl-2-(propylamino)-, benzoate (7CI), BETA-(N-PROPYLAMINO)-BETA,BETA-DIMETHYLETHYL BENZOATE, VXJABHHJLXLNMP-UHFFFAOYSA-N, [2-methyl-2-(propylamino)propyl] benzoate, NCGC00016551-01, CAS-956-03-6, 2-Methyl-2-(propylamino)propyl benzoate, Prestwick0_001064, Prestwick1_001064, Prestwick2_001064, Prestwick3_001064, SCHEMBL24631, BSPBio_001048, SPBio_002964, BPBio1_001154, CHEMBL127810, CHEBI:93147, BDBM50225703, NCGC00016551-02, 2-Methyl-2-(propylamino)propyl benzoate #, AB00514705, NS00096963, AB00514705_06, Q6817839, benzoic acid [2-methyl-2-(propylamino)propyl] ester, BRD-K65417056-003-03-6, BRD-K65417056-003-10-1
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzoic acid [2-methyl-2-(propylamino)propyl] ester is a benzoate ester.
chembl: MEPRYLCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Meprylcaine (also known as Epirocaine and Oracaine) is a local anesthetic with stimulant properties that is structurally related to dimethocaine.
Meprylcaine has a relatively potent inhibitory action on the monoamine transporter and inhibits the reuptake of dopamine, norepinephrine and serotonin.
Compound: butacaine
SMILES: O=C(OCCCN(CCCC)CCCC)c1ccc(N)cc1
InChIKey: HQFWVSGBVLEQGA-UHFFFAOYSA-N
Synonyms: butacaine, 149-16-6, 3-(Dibutylamino)propyl 4-aminobenzoate, Butacaina, Butacainum, 1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate (ester), Z84S23CGJJ, NSC-758632, DTXSID3045300, DTXCID1025300, 3-(DIBUTYLAMINO)-1-PROPANOL P-AMINOBENZOATE (ESTER), butocain, RefChem:570541, 205-734-7, p-Aminobenzoyldibutylaminopropanol, Butelline, 3-(Dibutylamino)-1-propanol p-aminobenzoate, 3-Dibutylaminopropyl p-aminobenzoate, 3-(p-Aminobenzoxy)-1-di-n-butylaminopropane, 1-Propanol, 3-(dibutylamino)-, 1-(4-aminobenzoate), MLS000028619, NCGC00016411-01, CAS-149-16-6, SMR000058686, 1-PROPANOL, 3-(DIBUTYLAMINO)-, p-AMINOBENZOATE (ESTER), Butacaine [INN:BAN], Butacainum [INN-Latin], Butacaina [INN-Spanish], SR-01000003139, EINECS 205-734-7, UNII-Z84S23CGJJ, BRN 2135378, Prestwick_984, Spectrum_001562, BUTACAINE [INN], BUTACAINE [MI], Opera_ID_1473, Prestwick0_000831, Prestwick1_000831, Prestwick2_000831, Prestwick3_000831, Spectrum2_001593, Spectrum3_001943, Spectrum4_000219, Spectrum5_001565, BUTACAINE [VANDF], BUTACAINE [WHO-DD], 4-aminobenzoic acid 3-(dibutylamino)propyl ester, SCHEMBL26156, BSPBio_000781, BSPBio_003543, KBioGR_000857, KBioSS_002042, DivK1c_000864, SPECTRUM1503914, SPBio_001586, SPBio_002702, BPBio1_000861, CHEMBL129529, orb3027367, CHEBI:94820, HMS502L06, KBio1_000864, KBio2_002042, KBio2_004610, KBio2_007178, KBio3_002827, NINDS_000864, HMS1570H03, HMS1922K10, HMS2093K17, HMS2097H03, HMS2230J20, HMS3371O14, HMS3714H03, Pharmakon1600-01503914, HY-B1007, MSK11324, Tox21_110428, BDBM50225491, CCG-39371, MFCD00056117, NSC758632, AKOS024374899, Tox21_110428_1, CS-4504, DB11502, NSC 758632, IDI1_000864, NCGC00016411-02, NCGC00016411-03, NCGC00016411-04, NCGC00016411-05, NCGC00016411-06, NCGC00016411-07, NCGC00016411-10, NCGC00023714-03, NCGC00023714-04, NCGC00023714-05, 3-(Dibutylamino)propyl 4-aminobenzoate #, DA-51476, MS-24442, (3-di-N-Butylaminopropyl)-p-aminobenzoate, SBI-0051856.P002, AB00052382, NS00003401, ST51014906, SW197068-3, aniline, 4-[3-(dibutylamino)propoxycarbonyl]-, F85208, 1-Propanol, 3-(dibutylamino)-, 4-aminobenzoate, 1-Propanol, 3-(dibutylamino)-, p-aminobenzoate, AB00052382_15, AB00052382_16, Q5002339, SR-01000003139-2, SR-01000003139-3, BRD-K99622919-001-05-7, BRD-K99622919-001-15-6, BRD-K99622919-001-22-2, BRD-K99622919-001-23-0
Theoretical properties:
molecular_formula: C18H30N2O2
molecular_weight: 306.4 g/mol
exact_mass: 306.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 22
topological_polar_surface_area: 55.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >46 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: 4-aminobenzoic acid 3-(dibutylamino)propyl ester is a benzoate ester.
chembl: BUTACAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Butacaine is a white crystalline ester used as a local anesthetic. It was first marketed in the 1920s.
Compound: Amylocaine
SMILES: O=C(OC(CN(C)C)(CC)C)c1ccccc1
InChIKey: FDMBBCOBEAVDAO-UHFFFAOYSA-N
Synonyms: Amylocaine, Stovaine, 644-26-8, QRW683O56T, 1-(DIMETHYLAMINO)-2-METHYL-2-BUTANOL BENZOATE, DTXSID6047862, (1-((dimethylamino)methyl)-1-methyl-propyl) benzoate, [1-[(dimethylamino)methyl]-1-methyl-propyl] benzoate, RefChem:557965, DTXCID2027838, 211-411-1, Amyleine, Amylocaine [BAN], 1-(Dimethylamino)-2-methylbutan-2-yl benzoate, [1-(dimethylamino)-2-methylbutan-2-yl] benzoate, EINECS 211-411-1, Amylocaine (BAN), 1-[(Dimethylamino)methyl]-1-methylpropyl benzoate, 1-((Dimethylamino)methyl)-1-methylpropyl benzoate, 2-Butanol, 1-(dimethylamino)-2-methyl-, benzoate, BRN 2453568, UNII-QRW683O56T, Stovine, 1-(Dimethylaminomethyl)-1-methylpropyl benzoate, 2-Butanol, 1-(dimethylamino)-2-methyl-, benzoate (ester), AMYLOCAINE [MI], Prestwick0_000049, Prestwick1_000049, Prestwick2_000049, Prestwick3_000049, AMYLOCAINE [WHO-DD], SCHEMBL81360, BSPBio_000177, 4-09-00-00566 (Beilstein Handbook Reference), SPBio_002098, BPBio1_000195, orb1941646, CHEMBL1740065, CHEBI:34981, EBC-26265, DB09088, NCGC00179641-01, DA-49043, HY-148157, CS-0613907, NS00032691, D07454, EN300-18562915, Q1641923, 1-[(Dimethylamino)methyl]-1-methylpropyl benzoate #, BRD-A09062839-003-03-5, BRD-A09062839-003-10-0, Amyleine, Amylocaine, Stovaine, Amylocaine (BAN), Amylocaine [BAN], Prestwick0_000049, Prestwick1_000049, Prestwick2_000049, Prestwick3_000049, UNII-QRW683O56T, BSPBio_000177, SPBio_002098, 532-59-2 (hydrochloride), BPBio1_000195, C14H21NO2, EINECS 211-411-1, CID10767, BRN 2453568, NCGC00179641-01, LS-46515
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Stovaine is a benzoate ester.
chembl: AMYLOCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Amylocaine was the first synthetic local anesthetic. It was synthesized and patented under the name Stovaine by Ernest Fourneau at the Pasteur Institute in 1903. It was used mostly in spinal anesthesia.
Compound: Proxyfan
SMILES: O(Cc1ccccc1)CCCc2[nH]cnc2
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Synonyms: Proxyfan, 177708-09-7, proxifan, 5-(3-(Benzyloxy)propyl)-1H-imidazole, 3-(1H-imidazol-4-yl)propylphenylmethyl ether, 2F2S8PT5HN, DTXSID00849491, 5-[3-(benzyloxy)propyl]-1H-imidazole, 5-(3-(PHENYLMETHOXY)PROPYL)-1H-IMIDAZOLE, 4-(3-(phenylmethoxy)propyl)-3H-imidazole, 4-[3-(phenylmethoxy)propyl]-3H-imidazole, 5-[3-(Phenylmethoxy)propyl]-1H-imidazole, RefChem:176749, DTXCID70904945, 5-(3-phenylmethoxypropyl)-1H-imidazole, 1H-Imidazole, 5-[3-(phenylmethoxy)propyl]-, 1H-IMIDAZOLE, 5-(3-(PHENYLMETHOXY)PROPYL)-, A1LY3, CHEMBL19173, GTPL1255, orb1704201, SCHEMBL4072620, SCHEMBL15929504, BDBM22915, CHEBI:93359, WNWALBVQAAIULR-UHFFFAOYSA-N, 4-(3-Benzyloxypropyl)-1H-imidazole, BDBM50472551, AKOS040745313, NCGC00159580-01, HY-107557, CS-0028871, Q7252902, 1H-IMIDAZOLE, 4-(3-(PHENYLMETHOXY)PROPYL)-, BRD-K77171813-034-01-8, BRD-K77171813-050-01-4
Theoretical properties:
molecular_formula: C13H16N2O
molecular_weight: 216.28 g/mol
exact_mass: 216.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 37.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-(3-phenylmethoxypropyl)-1H-imidazole is a benzyl ether.
chembl: PROXYFAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Proxyfan is a histamine H3 receptor ligand which is a "protean agonist", producing different effects ranging from full agonist, to antagonist, to inverse agonist in different tissues, depending on the level of constitutive activity of the histamine H3 receptor. This gives it a complex activity profile in vivo which has proven useful for scientific research.
Compound: Methimepip
SMILES: n1c[nH]c(c1)CC2CCN(C)CC2
InChIKey: KIAVPENCSGKVQP-UHFFFAOYSA-N
Synonyms: Methimepip, 151070-80-3, 4-(1H-imidazol-5-ylmethyl)-1-methylpiperidine, 259YSH2WL6, DTXSID501027200, 4-(1H-Imidazol-4-ylmethyl)-1-methylpiperidine, 4-(3H-imidazol-4-ylmethyl)-1-methylpiperidine, RefChem:156987, DTXCID301004989, 4-((1H-Imidazol-5-yl)methyl)-1-methylpiperidine, Piperidine, 4-(1H-imidazol-4-ylmethyl)-1-methyl-, Piperidine, 4-(1H-imidazol-5-ylmethyl)-1-methyl-, UNII-259YSH2WL6, CHEMBL175782, GTPL1254, SCHEMBL8320104, BDBM22909, BDBM50475340, L009044, Q6593527
Theoretical properties:
molecular_formula: C10H17N3
molecular_weight: 179.26 g/mol
exact_mass: 179.142247555 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 31.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: METHIMEPIP is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methimepip is a histamine agonist which is highly selective for the H3 subtype. It is the N-methyl derivative of immepip.
Compound: Immethridine
SMILES: n1ccc(Cc2[nH]cnc2)cc1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Synonyms: Immethridine, 87976-03-2, 4-(1H-imidazol-5-ylmethyl)pyridine, F8ZT2IBM1X, UNII-F8ZT2IBM1X, 4-(3H-imidazol-4-ylmethyl)pyridine, Pyridine, 4-(1H-imidazol-5-ylmethyl)-, RefChem:148033, 4-((1H-Imidazol-5-yl)methyl)pyridine, A1LY2, CHEMBL82298, SCHEMBL845141, GTPL4024, SCHEMBL6165757, SCHEMBL29462340, BDBM22910, CHEBI:92859, DFVSGZHJSIEEQQ-UHFFFAOYSA-N, DTXSID401027207, MDA97603, SB17136, 4-(1H-imidazol-4-yl-methyl)-pyridine, NCGC00092368-02, Q6004930, BRD-K49519092-303-01-4, BRD-K49519092-303-02-2, BRD-K49519092-303-03-0
Theoretical properties:
molecular_formula: C9H9N3
molecular_weight: 159.19 g/mol
exact_mass: 159.079647300 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-(1H-imidazol-5-ylmethyl)pyridine is a member of pyridines.
chembl: IMMETHRIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Immethridine (developmental code name BP-1-5375) is a histamine agonist selective for the H3 subtype.
Compound: 398473-34-2
SMILES: O(c1ccc(CN2CCCCC2)cc1)CCCN3CCCCC3
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Synonyms: 398473-34-2, JNJ-5207852, 1-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine, 4I9OVB1G7D, 1-[3-[4-(1-piperidinylmethyl)phenoxy]propyl]piperidine, 1-(3-(4-((Piperidin-1-yl)methyl)phenoxy)propyl)piperidine, Piperidine, 1-(3-(4-(1-piperidinylmethyl)phenoxy)propyl)-, DTXSID70377579, 1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piperidine, 1-(3-{4-[(piperidin-1-yl)methyl]phenoxy}propyl)piperidine, 1-(3-(4-(1-Piperidinylmethyl)phenoxy)propyl)piperidine, RefChem:907271, DTXCID70328607, 1-[4-(3-piperidinopropoxy)benzyl]piperidine, 1-(4-(3-(piperidin-1-yl)propoxy)benzyl)piperidine, JNJ 5207852 dihydrochloride, JNJ 5207852, CHEMBL129542, MFCD05974930, UNII-4I9OVB1G7D, JNJ5207852, MLS001166116, 1-[3-[4-(1-piperidylmethyl)phenoxy]propyl]piperidine, GTPL1256, orb1299842, SCHEMBL3577334, C20H32N2O, EX-A763, PTKHFRNHJULJKT-UHFFFAOYSA-N, HMS2852B03, BDBM50159110, AKOS005076686, NCGC00371012-01, AC-36816, DA-59759, HY-12190, JNJ-5207852?, SMR000550361, CS-0003148, 1-(4-(3-piperidin-1-ylpropoxy)benzyl)piperidine, L021228, 10X-0933, Q6108574, 1-[3-(4-Piperidin-1-ylmethyl-phenoxy)-propyl]-piperidine, 1-({4-[3-(piperidin-1-yl)propoxy]phenyl} methyl)piperidine, 1-[4-(3-hexahydro-1-pyridinylpropoxy)benzyl]hexahydropyridine, 1-[3-(4-hexahydro-1-pyridinylmethylphenoxy)propyl]hexahydropyridine
Theoretical properties:
molecular_formula: C20H32N2O
molecular_weight: 316.5 g/mol
exact_mass: 316.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 15.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 44.7 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: JNJ-5207852 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JNJ-5207852 is a histamine antagonist selective for the H3 subtype. It has stimulant and nootropic effects in animal studies, and has been suggested as a possible treatment for some memory defects associated with epilepsy. JNJ-5207852 itself did not progress to clinical development due to poor pharmacokinetic characteristics, but the related compound JNJ-17216498 was in a Phase II clinical trial for the treatment of narcolepsy in 2007.
Compound: DL-Gabaculine
SMILES: O=C(O)C1=CC=CC(C1)N
InChIKey: KFNRJXCQEJIBER-UHFFFAOYSA-N
Synonyms: DL-Gabaculine, 3-Amino-2,3-dihydrobenzoic acid, 59556-18-2, 5-aminocyclohexa-1,3-diene-1-carboxylic acid, GABACULINE, D.L-, 5-Amino-1,3-cyclohexadiene-1-carboxylic acid, NSC-329502, 3-Amino-4,6-cyclohexadienecarboxylic acid, 87980-11-8, 1,3-Cyclohexadiene-1-carboxylicacid,5-amino-(9CI), (+-)-Gabaculine, (+/-)-Gabaculine, Biomol-NT_000232, Lopac0_000006, BPBio1_000639, orb3023211, SCHEMBL2024044, CHEMBL1394922, CHEBI:29585, GABACULINE, (+/-)-, DTXSID50868990, DTXSID90274399, KFNRJXCQEJIBER-UHFFFAOYSA-N, ZK7T58839G, CPD0-1467, HY-N15001, NSC329502, Benzoic acid, 3-amino-2,3-dihydro-, CCG-204102, NSC 329502, SDCCGSBI-0049995.P002, 3-Amino-4,6-cyclohexadienecarboxylicacid, NCGC00015051-02, NCGC00015051-03, NCGC00015051-04, NCGC00015051-05, NCGC00162040-01, NCGC00162040-02, DB-267490, NS00122812, 5-Amino-1,3-cyclohexadiene-1-carboxylic acid #, Q1007138, 1,3-CYCLOHEXADIENE-1-CARBOXYLIC ACID, 5-AMINO-, 9755169F-ECDB-4A93-87CD-F7B81C176DAE
Theoretical properties:
molecular_formula: C7H9NO2
molecular_weight: 139.15 g/mol
exact_mass: 139.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-aminocyclohexa-1,3-diene-1-carboxylic acid is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
chebi: An α,β-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cycloserine, sold under the brand name Seromycin, is an antibiotic, used to treat tuberculosis. Specifically it is used, along with other antituberculosis medications, for active drug resistant tuberculosis. It is given by mouth.
Common side effects include allergic reactions, seizures, sleepiness, unsteadiness, and numbness. It is not recommended in people who have kidney failure, epilepsy, depression, or are alcoholics. It is unclear if use during pregnancy is safe for the baby. Cycloserine is similar in structure to the amino acid D-alanine and works by interfering with the formation of the bacteria's cell wall.
Cycloserine was discovered in 1954 from a type of Streptomyces. It is on the World Health Organization's List of Essential Medicines.
Compound: Veracevine
SMILES: O1[C@]2(O)[C@@H](O)CC[C@@]3([C@@]14[C@H]([C@]5(O)C[C@H](O)[C@]6([C@H]([C@@]5(C4)O)CN7C[C@@H](C)CC[C@H]7[C@]6(O)C)O)CC[C@H]23)C
InChIKey: MZHXYVMEVBEFAL-XXFAKQOHSA-N
Synonyms: Veracevine, Veracevin, Protocevin, 5876-23-3, U3QTV3Z77R, Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-, CHEBI:9947, DTXSID501027212, NSC-127570, 4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol, RefChem:1050180, DTXCID401513709, (3beta,4alpha,16beta)-4,9-Epoxycevane-3,4,12,14,16,17,20-heptol, Protocevine, (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol, 4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol, trimethyl[?]heptol, UNII-U3QTV3Z77R, NSC127570, NSC 127570, SCHEMBL3745394, CHEMBL2023796, 4,9-Epoxycevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, (3.beta.,4.alpha.,16.beta.)-, Q7920853, Cevane-3beta,4beta,12,14,16beta,17,20-heptol, 4,9-epoxy-, CEVANE-3,4,12,14,16,17,20-HEPTOL, 4,9-EPOXY-, (3.BETA.,4.ALPHA.,16.BETA.)-)
Theoretical properties:
molecular_formula: C27H43NO8
molecular_weight: 509.6 g/mol
exact_mass: 509.29886733 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 36
topological_polar_surface_area: 154 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Veracevine is a cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions. It has a role as an insecticide. It is an alkaloid, a tertiary alcohol, a secondary alcohol, a tertiary amino compound, a cyclic hemiketal and a heptol. It derives from a hydride of a cevane.
chebi: A cyclic hemiketal that is cevane that has an oxygen bridge from the 4α to the 9 position and is substituted by hydroxy groups at the 3β, 4β, 12, 14, 16β, 17, and 20 positions.
chembl: VERACEVINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Veracevine is an alkaloid that occurs in the seeds of Schoenocaulon officinale.  It is used as an insecticide in veterinary medicine.
Compound: SCHEMBL597740
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC(O)CC4)CC3)C)CC2)CC1)C)CO
InChIKey: CYKYBWRSLLXBOW-SIDISFDHSA-N
Synonyms: SCHEMBL597740, 2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, Q2058978
Theoretical properties:
molecular_formula: C21H34O3
molecular_weight: 334.5 g/mol
exact_mass: 334.25079494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: