JAZL/ChemGist-CHON huggingface dataset:
Compound: 6104-30-9
SMILES: O=C(NC(NC(=O)N)C(C)C)N
InChIKey: QFHMNFAUXJAINK-UHFFFAOYSA-N
Synonyms: 6104-30-9, Isobutylidene diurea, IBDU, 1,1'-Isobutylidenebisurea, Urea, N,N''-(2-methylpropylidene)bis-, Urea, 1,1'-isobutylidenedi-, DTXSID8027614, 20K1225668, isobutylidene urea, diureido isobutane, DUIB, RefChem:791663, DTXCID807614, ISOBUTYLIDENEDIUREA, Isobutyldiurea, Isodur, Isobutylenediurea, N,N''-(Isobutylidene)diurea, Diureidoisobutane, 1,1-Diureidisobutane, [1-(carbamoylamino)-2-methylpropyl]urea, 1,1'-(2-METHYLPROPANE-1,1-DIYL)DIUREA, N,N''-(2-Methylpropylidene)bisurea, N,N-(Isobutylidene)diurea, EINECS 228-055-8, BRN 1908981, isobutylidene, Isobutylidenebisurea, UNII-20K1225668, EC 228-055-8, SCHEMBL1456308, ISOBUTYLIDENE DIUREA [USP-RS], AKOS006277070, FI178497, N,N'-(2-Methylpropane-1,1-diyl)diurea, NS00004180, UREA, N,N''-(2-METHYLPROPYLIDENE)BIS, H40348, Q17082419
Theoretical properties:
molecular_formula: C6H14N4O2
molecular_weight: 174.20 g/mol
exact_mass: 174.11167570 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 195-205 °C
density: 0.55 g/cm³
solubility: Solubility in water, g/100ml at 20 °C: 0.2
Descriptions:
wikipedia: Riese ([ˈʁiːzə]; German for "giant") was the codename given to a construction project undertaken by Nazi Germany between 1943 and 1945. Consisting of seven underground structures at Książ Castle and in the Owl Mountains in Lower Silesia, which was then Nazi Germany and is now Poland.
None of the structures were finished, and all are in different states of completion with only 11% reinforced with concrete.
The purpose of the project remains uncertain due to a lack of documentation. While some sources suggest that all the structures were part of the Führer Headquarters, others claim that it was a combination of headquarters (HQ) and arms industry facilities. However, comparison to similar facilities indicates that only the castle was adapted as an HQ or official residence, while the tunnels in the Owl Mountains were planned as an underground factory complex.
Construction work was carried out by forced labourers, prisoners of war (POWs), and concentration camp prisoners, many of whom lost their lives.
Compound: RETRONECINE
SMILES: O[C@H]1[C@@H]2N(CC=C2CO)CC1
InChIKey: HJSJELVDQOXCHO-HTQZYQBOSA-N
Synonyms: RETRONECINE, 480-85-3, Senecifolinene, Retronecin, (1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol, 2P5723M6II, DTXSID401020156, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-beta-tetrahydro-1-alpha-hydroxy-, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)-, RefChem:879492, DTXCID601478002, (+)-Retronecine, (1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol, CCRIS 5776, (1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol, ( )-Retronecine, HSDB 3567, UNII-2P5723M6II, (1R,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol; Retronecine; Retronecin;, RETRONECINE [MI], RETRONECINE [HSDB], SCHEMBL673883, CHEBI:8821, orb1684266, orb3139705, Retronecine, analytical standard, HJSJELVDQOXCHO-HTQZYQBOSA-N, HY-N8419, MSK160717, STL564628, AKOS003672869, FS-6720, DA-57405, CS-0144131, NS00121945, C06177, G13021, Q3933789, InChI=1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s
Theoretical properties:
molecular_formula: C8H13NO2
molecular_weight: 155.19 g/mol
exact_mass: 155.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from acetone
color: Crystals from acetone
boiling_point: 80 °C @ 0.01 mm Hg
melting_point: 119-120 °C
solubility: Very sol in water, alc; sol in acetone; slightly sol in ether
vapor_pressure: 1.5X10-5 mm Hg @ 25 °C /Estimated/
Descriptions:
pubchem: Retronecine is a member of pyrrolizines.
wikipedia: Retronecine is a pyrrolizidine alkaloid found in a variety of plants in the genera Senecio and Crotalaria, and the family Boraginaceae.  It is the most common central core for other pyrrolizidine alkaloids.
Compound: 4,4'-Dimethylaminorex
SMILES: O1C(=NC(C1c2ccc(C)cc2)C)N
InChIKey: NPILLHMQNMXXTL-UHFFFAOYSA-N
Synonyms: 4,4'-Dimethylaminorex, 1445569-01-6, Serotoni, p-methyl-4-methylaminorex, 4,4'-DMAR, 4,5-Dihydro-4-methyl-5-(4-methylphenyl)-2-oxazolamine, 4,4-Dimethylaminorex, 4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine, 18Y239214S, DTXSID901031562, 2-Oxazolamine, 4,5-dihydro-4-methyl-5-(4-methylphenyl)-, para-methyl-4-methylaminorex, RefChem:506673, DTXCID501516582, 4,4'-Dimethylaminorex (4,4'-DMAR; 4,5-dihydro-4-methyl-5-(4-methylphenyl)-2-oxazolamine; 4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine), UNII-18Y239214S, SCHEMBL30959010, PD017921, DB-218557, NS00017371, C22805, 4-Methyl-5-(p-tolyl)-4,5-dihydrooxazol-2-amine, Q16959290, 4-Methyl-5-(4-methylphenyl)-4,5-dihydrooxazol-2-amine, 4,4'-Dimethylaminorex, 2-Oxazolamine, 4,5-dihydro-4-methyl-5-(4-methylphenyl)-; 4,4'-DMAR; p-Methyl-4-methylaminorex; 4-Methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine
Theoretical properties:
molecular_formula: C11H14N2O
molecular_weight: 190.24 g/mol
exact_mass: 190.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4,4'-Dimethylaminorex (abbreviated as 4,4'-DMAR), sometimes referred to by the street name "Serotoni", is a psychostimulant and entactogen designer drug related to aminorex, 4-methylaminorex, and pemoline. It was first detected in the Netherlands in December 2012, and has been sold as a designer drug around Europe since mid-2013.
4,4'-DMAR had been linked to at least 31 deaths in Hungary, Poland, and the UK by February 2014, mostly when consumed in combination with other drugs. Nineteen deaths linked to 4,4'-DMAR were reported in Northern Ireland in the same time period.
Compound: Vanillylamine
SMILES: O(c1c(O)ccc(c1)CN)C
InChIKey: WRPWWVNUCXQDQV-UHFFFAOYSA-N
Synonyms: Vanillylamine, 4-(Aminomethyl)-2-methoxyphenol, 1196-92-5, 4-Hydroxy-3-methoxybenzylamine, 1WEZ91E3Z0, CAPSIVIROL-T, CHEBI:46958, DTXSID90152522, RefChem:193704, DTXCID6075013, 422-450-0, Phenol, 4-(aminomethyl)-2-methoxy-, vanillylamin, 3-Methoxy-4-hydroxybenzylamine, MFCD00044577, 4-Aminomethyl-2-methoxy-phenol, p-Cresol, .alpha.-amino-2-methoxy-, (4-Hydroxy-3-methoxyphenyl)methanamine, (3-Methoxy-4-hydroxyphenyl)methylamine, EN300-36042, UNII-1WEZ91E3Z0, 4-(aminomethyl)-2-methoxy-phenol, Phenol,4-(aminomethyl)-2-methoxy-, a-amino-2-methoxy-p-Cresol, SCHEMBL140416, orb3027194, SCHEMBL2004305, alpha-amino-2-methoxy-p-Cresol, 4-hydroxy-3-methoxy-benzylamine, CHEMBL4593283, SCHEMBL14764445, SCHEMBL31077499, CREOSOL, .ALPHA.-AMINO-, BDBM626157, benzylamine, 4-hydroxy-3-methoxy-, ALBB-006263, 4-(Aminomethyl)-2-methoxyphenol #, EBC-44417, STK503792, 4-(aminomethyl)-2-(methyloxy)phenol, AKOS000126460, FH55103, HY-W097899, BS-19988, DA-78830, SY236723, CS-0150541, EN300-57329, D94459, ((4-HYDROXY-3-METHOXYPHENYL)METHYL)AMINE, F689523, Q17105361
Theoretical properties:
molecular_formula: C8H11NO2
molecular_weight: 153.18 g/mol
exact_mass: 153.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 55.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vanillylamine is an aralkylamino compound. It is functionally related to a vanillyl alcohol. It is a conjugate base of a vanillylamine(1+).
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Vanillylamine is a chemical compound that is an intermediate in the biosynthesis of capsaicin.  Vanillylamine is produced from vanillin by the enzyme vanillin aminotransferase.  It is then converted with 8-methyl-6-nonenoic acid into capsaicin by the enzyme capsaicin synthase.
Compound: 128-60-9
SMILES: O=[N+]([O-])c1c2c3c4c(C(=O)c5c(-c4c1)cccc5)ccc3c6ccc7c8c6c2ccc8-c9ccccc9C7=O
InChIKey: LNNHYUOWYOSHPH-UHFFFAOYSA-N
Synonyms: 128-60-9, 16-Nitroviolanthrone, Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-, 16-Nitroviolanthrene-5,10-dione, EINECS 204-898-7, NITHRON, Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16-nitro-, 16-nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 5444DF86I5, DTXSID1059575, VIOLANTHRONE, 16-NITRO-, NITROANTHRA(9,1,2-CDE)BENZO(RST)PENTAPHENE-5,10-DIONE, 16-, 16-Nitroanthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, RefChem:437516, DTXCID4033899, 204-898-7, 57455-91-1, 840-066-5, Vat Green 9, Indanthrene Black BBN, INDANTHRENEBLACKBBN, UNII-5444DF86I5, SCHEMBL29726952, SCHEMBL30606656, LNNHYUOWYOSHPH-UHFFFAOYSA-N, AKOS025310816, 30-nitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione, BS-53746, NS00024053, Q17027466, 34-nitrononacyclo[18.10.2.2(2),?.0(3),(1)?.0?,(1)(3).0?,(1)(1).0(1)?,(3)(1).0(2)(2),(2)?.0(2)?,(3)(2)]tetratriaconta-1(30),2,4,6(11),7,9,13,15,17(31),18,20(32),22(27),23,25,28,33-hexadecaene-12,21-dione
Theoretical properties:
molecular_formula: C34H15NO4
molecular_weight: 501.5 g/mol
exact_mass: 501.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 39
topological_polar_surface_area: 80 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: At-Tawbah (Arabic: ٱلتوبة, lit. 'the Repentance') is the ninth chapter (sura) of the Quran. It contains 129 verses (ayat) and is one of the last Medinan surahs. This Surah is also known as Bara'ah (Arabic: البراءة, lit. 'Release'). It is called At-Tawbah in light of the fact that it articulates tawbah (repentance) and informs about the conditions of its acceptance (verse 9:102, 9:118). The name Bara'at (release) is taken from the opening word of the Surah.
It is believed by Muslims to have been revealed at the time of the Expedition of Tabuk in Medina in the 9th year of the Hijrah. The Sanaa manuscript preserves some verses, on parchment radiocarbon dated to between 578 CE (44 BH) and 669 CE (49 AH).
It is the only Surah of the Quran that does not begin with Bismillah, the usual opening formula, In the name of God, the All-Merciful, the All-Compassionate. It deals with almost the same topics as those dealt with in Surat al-Anfal. In contrast to all other surahs, the Islamic prophet Muhammad did not order that this formula should be put at the beginning of this surah. At-Tawba's verse 40 refers to Abu Bakr as thaniya ithnayn ('Second of the Two').
Compound: Ritalinic acid
SMILES: O=C(O)C(c1ccccc1)C2NCCCC2
InChIKey: INGSNVSERUZOAK-UHFFFAOYSA-N
Synonyms: Ritalinic acid, 19395-41-6, 2-Phenyl-2-(piperidin-2-yl)acetic acid, alpha-Phenyl-2-piperidineacetic acid, DTXSID20864888, CHEBI:83481, 2-Piperidineacetic acid, alpha-phenyl-, RefChem:883659, DTXCID20813356, 243-020-7, GT4165RS9H, Phenyl(2-piperidinyl)acetic acid, phenyl(piperidin-2-yl)acetic acid, 2-phenyl-2-piperidin-2-ylacetic acid, 2-Phenyl-2-(2-piperidyl)acetic Acid, MFCD06200695, alpha-Phenylpiperidine-2-acetic acid, DL-threo-Ritalinic acid, 54631-24-2, 2-Phenyl-2-piperidineacetic acid, EINECS 243-020-7, 2-Phenyl-2-(2-piperidyl) acetic acid, Ritalinic acid, 99% (CP), orb3029516, SCHEMBL1462581, PDK0106, Ritalinic acid, analytical standard, MSK10554, Phenyl(2-piperidinyl)acetic acid #, s5251, 2-Phenyl-2-(2-piperidy)acetic acid, alpha-Phenyl-2-piperidine acetic acid, AKOS015892837, AC-8122, CS-W022954, FP33840, FS-3198, 2-Phenyl-2-piperidineacetic acid, 98%, IR180350, Methylphenidate Hydrochloride Impurity 11, SY030346, DB-014888, Methylphenidate Hydrochloride EP Impurity A, NS00000318, R0111, (2RS)-phenyl[(2RS)-piperidin-2-yl]acetic acid, EN300-7375458, Ritalinic Acid; Methylphenidate Related Compound A, Q17052328
Theoretical properties:
molecular_formula: C13H17NO2
molecular_weight: 219.28 g/mol
exact_mass: 219.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ritalinic acid is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a monocarboxylic acid and a member of piperidines.
chebi: A monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate.
wikipedia: Ritalinic acid is a substituted phenethylamine and an inactive major metabolite of the psychostimulant drugs methylphenidate, dexmethylphenidate and ethylphenidate. When administered orally, methylphenidate is extensively metabolized in the liver by hydrolysis of the ester group yielding ritalinic acid. The hydrolysis was found to be catalyzed by carboxylesterase 1 (CES1).
Etymologically, ritalinic acid shares its roots with Ritalin, a common brand name for methylphenidate.
Compound: Imperialine
SMILES: O=C1[C@@H]2[C@@]([C@H]3C[C@@H]4[C@H]([C@@H]3C1)CC[C@@H]5[C@H]4CN6C[C@@H](C)CC[C@H]6[C@]5(O)C)(CC[C@@H](C2)O)C
InChIKey: IQDIERHFZVCNRZ-LRCDAWNTSA-N
Synonyms: Imperialine, sipeimine, 61825-98-7, JKN43410XZ, Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-, (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, NSC-282170, (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one, Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-, RefChem:1087262, QUB07U6VTQ, Kashmirine, MFCD00171661, (3S,4aS,6aS,6bS,8aR,9S,9aS,12S,15aS,15bR,16aS,16bR)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(1H)-one, C27H43NO3, UNII-JKN43410XZ, Imperialin, Benzo[7,8]fluoreno[2,1-b]quinolizine, cevan-6-one deriv.; Kashmirine; NSC 282170Sipeimine;, Sipeimine (Standard), (3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one, orb1300264, orb3140730, CHEMBL1623724, SCHEMBL27649050, HY-N0696R, CHEBI:184104, DTXSID001031589, Cevan-6-one, 3,20-dihydroxy-, (3.beta.,5.alpha.,17.beta.)-, HY-N0696, BDBM50270727, MSK158064, s9233, AKOS001580849, CCG-269000, CS-3729, EBC-617642, NSC 282170, MS-27627, NS00094271, 3beta,20beta-dihydroxy-6-one-5alpha-cevanine, SR-01000805467, SR-01000805467-3, Q17107392, (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one
Theoretical properties:
molecular_formula: C27H43NO3
molecular_weight: 429.6 g/mol
exact_mass: 429.32429423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 31
topological_polar_surface_area: 60.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sipeimine is an alkaloid.
chembl: IMPERIALINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Imperialin (imperialine or peiminine) is an alkaloid found in the bulbs of species of the genus Fritillaria, where it occurs to the extent of 0.1 - 2.0%. In humans it may cause spasms, vomiting, hypotension and cardiac arrest.
Compound: Nitracaine
SMILES: O=[N+]([O-])c1ccc(C(=O)OCC(CN(CC)CC)(C)C)cc1
InChIKey: SPTIETJWCCCJSE-UHFFFAOYSA-N
Synonyms: Nitracaine, 1648893-21-3, B8ZB08WI9O, UNII-B8ZB08WI9O, J3.267.868H, p-Nitrobenzoic acid 2,2-dimethyl-3-(diethylamino)propyl ester, 4-Nitrobenzoic acid 3-(diethylamino)-2,2-dimethylpropyl ester, RefChem:166037, 3-(diethylamino)-2,2-dimethylpropyl 4-nitrobenzoate, [3-(diethylamino)-2,2-dimethylpropyl] 4-nitrobenzoate, orb2945815, SCHEMBL29511568, DTXSID301031590, MFCD27953302, FN34849, HY-116548, NS00017660, Q16969300, [3-(diethylamino)-2,2-dimethyl-propyl] 4-nitrobenzoate
Theoretical properties:
molecular_formula: C16H24N2O4
molecular_weight: 308.37 g/mol
exact_mass: 308.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 75.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitracaine is a synthetic compound classified as a local anesthetic with stimulant properties. It falls into the class of drugs known as local anesthetics, and it is chemically related to cocaine. Nitracaine shares some similarities in effects with cocaine but has its own distinct pharmacological profile. The chemical structure of nitracaine consists of a benzoic acid ester with a para-substituted phenyl ring. It is formally known as 3-(diethylamino)-2,2-dimethylpropyl 4-nitrobenzoate. The presence of the nitro group (NO2) in its molecular structure contributes to its anesthetic properties.

It is closely related to dimethocaine.
SMILES: O=C1NC[C@H](CCC=CC=C(CC(=CC[C@@H]([C@H](C=CC=C1)C)O[C@@H]2O[C@@H]([C@@H](NC)[C@H](C2)O)C)C)C)C
InChIKey: FINGADBUNZWVLV-GJWCMJEJSA-N
Theoretical properties:
molecular_formula: C30H48N2O4
molecular_weight: 500.7 g/mol
exact_mass: 500.36140802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 36
topological_polar_surface_area: 79.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1N2[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(N[C@@H](C(N[C@H](C(N3[C@H](C(N[C@H]([C@@H]1NC(=O)[C@@H](NC(=O)C/C=C\CCCCCCCC(C)C)CC(=O)N)C)=O)CCC3)=O)C(C)C)=O)[C@H](N)C)=O)CC(=O)O)CC(=O)O)[C@@H](C(=O)O)C)CCCC2
InChIKey: HVYFVLAUKMGKHL-USKUEUQVSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 4033-39-0
SMILES: O=C(O)[C@@H](N)CN
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
Synonyms: 4033-39-0, L-2,3-Diaminopropanoic acid, L-2,3-Diaminopropanoate, JE1TUV83JA, 2,3-Diaminopropionic acid, (+)-, L-2,3-Diaminopropionate, NSC-115849, RefChem:1088113, L-alpha,beta-Diaminopropionic acid, L-2,3-Diaminopropionic acid, (S)-2,3-Diaminopropanoic acid, (2S)-2,3-diaminopropanoic acid, 3-amino-L-alanine, L-Alanine, 3-amino-, diaminopropanoic acid, 2,3-diamino-propionic acid, MFCD09265268, 2S,3-diamino-propionic acid, (2S)-2,3-diaminopropanoate, (S)-2,3-diaminopropanoate, UNII-JE1TUV83JA, L-2,3-Diaminopropionicacid, NSC 115849, 2_3-DIAMINOPROPIONATE, L-.BETA.-AMINOALANINE, L-DIAMINOPROPANOIC ACID, SCHEMBL297184, 2(S),3-Diaminopropanoic acid, CHEMBL103247, orb1299909, 2(S),3-diamino-propionic acid, SCHEMBL29479233, (+)-2,3-diaminopropionic acid, CHEBI:16303, DTXSID80193328, PECYZEOJVXMISF-REOHCLBHSA-N, LMFA01100051, MSK170586, AKOS006238127, BS-28157, SY355813, HY-113379, CS-0062336, NS00071600, EN300-97940, C03401, H57526, L-.ALPHA.,.BETA.-DIAMINOPROPIONIC ACID, Q17097143
Theoretical properties:
molecular_formula: C3H8N2O2
molecular_weight: 104.11 g/mol
exact_mass: 104.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 89.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-amino-L-alanine is a 3-aminoalanine that has S configuration. It is a 3-aminoalanine, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a conjugate base of a 3-ammonio-L-alanine and a 3-ammonio-L-alanine(1+). It is a conjugate acid of a 3-amino-L-alaninate. It is an enantiomer of a 3-amino-D-alanine. It is a tautomer of a 3-amino-L-alanine zwitterion.
chebi: A 3-aminoalanine that has <i>S</i> configuration.
chembl: DIAMINOPROPANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,3-Diaminopropionic acid (2,3-diaminopropionate, Dpr) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.
Compound: Ozenoxacin
SMILES: O=c1c(C(=O)O)cn(C2CC2)c3c1ccc(c3C)-c4cnc(NC)c(c4)C
InChIKey: XPIJWUTXQAGSLK-UHFFFAOYSA-N
Synonyms: Ozenoxacin, 245765-41-7, Xepi, T-3912, 1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, ozenoxacine, Ozenoxacino, 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid, V0LH498RFO, GF-001001-00, DTXSID00947446, 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)-3-pyridinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid, ozenoxacinum, 1-cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxoquinoline-3-carboxylic acid, RefChem:57815, D06AX14, DTXCID101375704, Ozenoxacin Cream, Ozenoxacin [INN], T 3912, Ozenoxacin [INN:JAN], UNII-V0LH498RFO, Ozadub, 3-QUINOLINECARBOXYLIC ACID, 1-CYCLOPROPYL-1,4-DIHYDRO-8-METHYL-7-(5-METHYL-6-(METHYLAMINO)-3-PYRIDINYL)-4-OXO-, 3-Quinolinecarboxylic acid, 1-cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-, MFCD18633255, Ozenoxacin, >90%, Ozenoxacin (Standard), Xepi (TN), OZENOXACIN [MI], Ozenoxacin; T-3912, OZENOXACIN [JAN], OZENOXACIN [USAN], OZENOXACIN [WHO-DD], Ozenoxacin (JAN/USAN/INN), orb1299398, SCHEMBL1711829, CHEMBL3990047, OZENOXACIN [ORANGE BOOK], SCHEMBL29379004, GTPL10841, CHEBI:136050, HMS5086L11, EX-A2693, WHO 8788, EBC-26803, HY-14957R, s6582, AKOS032947315, AT18754, DB12924, SB16801, NCGC00532517-01, AC-37196, BS-16742, DA-31712, HY-14957, Ozenoxacin 100 microg/mL in Acetonitrile, CS-0003657, NS00068478, D09544, EN300-19855478, Q17125399, 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridyl]-4-oxo-quinoline-3-carboxylic acid, 3-Quinolinecarboxylic acid, 1-cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-; 1-Cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; T 3912; Xepi
Theoretical properties:
molecular_formula: C21H21N3O3
molecular_weight: 363.4 g/mol
exact_mass: 363.15829154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 82.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ozenoxacin is a member of quinolines.
chembl: OZENOXACIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Ozenoxacin, sold under the brand names Ozanex and Xepi, is a quinolone antibiotic used for the treatment of impetigo.  A 1% topical cream is approved for treatment of impetigo in Canada and in the United States.
Ozenoxacin is active against some bacteria that have developed resistance to fluoroquinolone antibiotics.