JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,6-DIHYDROXYBENZOIC ACID
SMILES: O=C(O)c1c(O)cccc1O
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
Synonyms: 2,6-DIHYDROXYBENZOIC ACID, 303-07-1, gamma-Resorcylic acid, Benzoic acid, 2,6-dihydroxy-, 2-Carboxyresorcinol, 6-Hydroxysalicylic acid, 2,6-Resorcylic acid, RSA5G6VRPV, NSC-49172, DTXSID1059785, CHEBI:68465, RefChem:445582, DTXCID6038164, 206-134-8, .gamma.-Resorcylic acid, 2,6-dihydroxy benzoic acid, MFCD00002462, 2,6-dihydroxy-benzoic acid, 2,6-Dihydroxybenzoicacid, gamma-Resorcylsaeure, UNII-RSA5G6VRPV, EINECS 206-134-8, NSC 49172, 2,6-Dihydroxybenzoesaeure, BRN 2209755, ??resorcylic acid, ?-Resorcylic acid, GRE, 2,6-Dihydroxybenzoesaeure [IUPAC], 2_6_dihydroxybenzoic_acid, Benzoic acid,6-dihydroxy-, Salicylic Acid Impurity 25, 2,6-Dihydroxybenzoate, VII, 4-10-00-01456 (Beilstein Handbook Reference), SCHEMBL224031, SCHEMBL446972, CHEMBL454808, orb1301419, SCHEMBL5468731, SCHEMBL6630310, 2-carboxy-1,3-dihydroxybenzene, SCHEMBL11089353, BDBM92712, 2,6-Dihydroxybenzoic acid, 98%, Benzoic acid, 2,?6-?dihydroxy-, HY-Y0801, NSC49172, STR05041, AC8078, BBL011022, EBC-03405, s6031, SBB058835, STK802162, AKOS005622669, MSK2634-1000M, AC-7284, FD36812, SY005481, DB-030809, 2,6-Dihydroxybenzoic acid (ACD/Name 4.0), CS-0015783, NS00015127, R0011, ST50824440, EN300-75920, C21298, AE-562/42007307, BENZOIC ACID,2,6-DIHYDROXY  MFC7 H6 O4, F046148, Q4596804, Z1184885417, 2,6-Dihydroxybenzoic acid Solution in Methanol, 1000ug/mL, 2,6-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 98%, InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11
Theoretical properties:
molecular_formula: C7H6O4
molecular_weight: 154.12 g/mol
exact_mass: 154.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 165 °C
solubility: 9.56 mg/mL
Descriptions:
pubchem: 2,6-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has a role as a metabolite. It is a dihydroxybenzoic acid and a monocarboxylic acid. It is a conjugate acid of a 2,6-dihydroxybenzoate.
chebi: A dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions.
wikipedia: 2,6-Dihydroxybenzoic acid (γ-resorcylic acid) is a dihydroxybenzoic acid.
Compound: pirenoxine
SMILES: O=c1c2[nH]c(C(=O)O)cc(c2c-3nc4ccccc4oc3c1)=O
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Synonyms: pirenoxine, 1043-21-6, Pirenoxina, Catalin-K, Pirenoxinum, 27L0EP6IZK, DTXSID6048335, 5H-Pyrido(3,2-a)phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-, RefChem:863637, DTXCID1028310, 1-hydroxy-5H-pyrido-(3,2-a)-phenoxazin-5-one-3-carboxylic acid, 213-872-4, 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid, 5H-Pyrido[3,2-a]phenoxazine-3-carboxylicacid, 1-hydroxy-5-oxo-, 1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid;1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid, PRX, Pirenoxinum [Latin], Pirenoxina [Spanish], C16H8N2O5, Pirenoxine [INN:JAN], UNII-27L0EP6IZK, Catalin, Cataline, 1-Hydroxy-5-oxo-5H-pyrido(3,2-a)phenoxazine-3-carboxylic acid, Pirenoxine; Catalin, EINECS 213-872-4, Catalin-K (TN), PIRENOXINE [MI], PIRENOXINE [INN], PIRENOXINE [JAN], Pirenoxine (JP18/INN), PIRENOXINE [WHO-DD], SCHEMBL36173, orb1705185, CHEMBL1372341, SCHEMBL22360205, SCHEMBL30565404, CHEBI:32013, 1-hydroxy-5-oxopyrido[3,2-a]phenoxazine-3-carboxylic acid, OKPNYGAWTYOBFZ-UHFFFAOYSA-N, GLXC-20317, 4-hydroxy-12-oxo-12H-10-oxa-1,5-diazatetraphene-2-carboxylic acid, MFCD00867148, AKOS015888305, BS-42378, FP147950, DB-040533, HY-108296, CS-0028168, NS00005025, D01100, Q7197959, BRD-K65992024-001-01-5
Theoretical properties:
molecular_formula: C16H8N2O5
molecular_weight: 308.24 g/mol
exact_mass: 308.04332136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pirenoxine is an organic molecular entity.
wikipedia: Pirenoxine (abbreviated PRX, trade name Catalin) is a medication used in the possible treatment and prevention of cataracts. 
A report in the  Inorganic Chemistry journal showed that in liquid solutions, pirenoxine could cause decreased cloudiness of a crystallin solution produced to mimic the environment of the eye. Pirenoxine interacts with selenite or calcium ions that have been proven as factors leading to the formation of lens cataract.
Pirenoxine reduces the cloudiness of the lens solution, containing calcium by 38% and reducing the cloudiness of the selenite solution by 11%.
“...there are not any proctored studies that prove the utility of these drops. In Canada and in the U.S. they are considered homeopathic—where they probably do no harm but doubtful that they will have any protective value."
Compound: Hydrocortamate
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)COC(=O)CN(CC)CC)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: FWFVLWGEFDIZMJ-FOMYWIRZSA-N
Synonyms: Hydrocortamate, Hidrocortamato, 76-47-1, Hydrocortamatum, Hydrocortamate [INN], Idrocortamato, Idrocortamato [DCIT], Hydrocortamatum [INN-Latin], Hidrocortamato [INN-Spanish], 17-Hydroxycorticosterone, 21-(diethylamino)acetate, Hydrocortisone 21-(diethylamino)acetate, UNII-Y3N00BK5WK, Hyddrocortison-21-(beta-diethylaminoacetat), EINECS 200-963-9, Y3N00BK5WK, DTXSID1057824, Glycine, N,N-diethyl-, 21-ester with cortisol, HYDROCORTAMATE [MI], 11beta,17-Dihydroxy-3,20-dioxo-4-pregnen-21-yl 2-(diethylamino)acetat, 11beta,17alpha,21-Trihydroxypregn-4-ene-3,20-dione 21-diethylaminoacetate, Glycine, N,N-diethyl-, (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester, HYDROCORTAMATE [WHO-DD], DTXCID2031613, CHEBI:50851, 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate, Hydrocortamatum (INN-Latin), Hidrocortamato (INN-Spanish), 11.BETA.,17.ALPHA.,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 21-DIETHYLAMINOACETATE, 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate, 2-((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-14-yl)-2-oxoethyl 2-(diethylamino)acetate, RefChem:147049, 200-963-9, [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate, SCHEMBL24237, CHEMBL1201263, FWFVLWGEFDIZMJ-FOMYWIRZSA-N, Tox21_113659, EBC-27198, DB00769, CAS-76-47-1, NCGC00249883-01, 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 2-(diethylamino)acetate, NS00037795, EN300-19765862, Q5954721
Theoretical properties:
molecular_formula: C27H41NO6
molecular_weight: 475.6 g/mol
exact_mass: 475.29338803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 34
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 162-163
solubility: 8.55e-02 g/L
Descriptions:
pubchem: Hydrocortamate is a tertiary alpha-hydroxy ketone, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a glycinyl ester. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It is functionally related to a cortisone.
wikipedia: Hydrocortamate (brand names Magnacort, Ulcortis) is a synthetic glucocorticoid with anti-inflammatory and immunosuppressive properties. It is used topically to treat inflammation due to corticosteroid-responsive dermatoses.
Compound: LP-12
SMILES: O=C(NC1c2c(cccc2)CCC1)CCCCCN3CCN(c4c(-c5ccccc5)cccc4)CC3
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Synonyms: LP-12, 6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide, Q77EAZ9TG9, 6-(4-{[1,1'-biphenyl]-2-yl}piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide, 6-[4-(2-phenylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide, 1-Piperazinehexanamide, 4-(1,1'-biphenyl)-2-yl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1), 6-[4-([1,1'-Biphenyl]-2-yl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide, compound 21 [PMID 17649988], UNII-Q77EAZ9TG9, CHEMBL243954, GTPL8434, SCHEMBL29358955, BDBM21383, DTXSID301018118, LP 12, Piperazinehexanamide derivative, 21, MFCD28334213, SDCCGSBI-0633775.P001, NCGC00186032-01, NCGC00186032-04, Q855386, 950725-03-8
Theoretical properties:
molecular_formula: C32H39N3O
molecular_weight: 481.7 g/mol
exact_mass: 481.309312876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 36
topological_polar_surface_area: 35.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: LP-12 is a drug which acts as a potent agonist at the 5HT7 serotonin receptor, with very high selectivity over other tested receptor subtypes such as the serotonin 5-HT1A and 5-HT2A, and the dopamine D2 receptor. It has been used to research the involvement of the 5-HT7 receptor in as yet poorly understood processes such as allodynia and hyperalgesia.
Compound: E55888
SMILES: n1n(c(C)c(c1C)-c2cc(ccc2)CCN(C)C)C
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Synonyms: E55888, E-55888, N,N-dimethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)phenethylamine, RefChem:920782, 1034142-33-0, CHEMBL4205349, N,N-dimethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine, N,N-Dimethyl[2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)phenyl]ethyl]amine, N,N-dimethyl-2-(3-(1,3,5-trimethyl-1H-pyrazol-4-yl)phenyl)ethanamine, 4KQ7F7PL4L, E 55888, GTPL3929, orb1700679, SCHEMBL3337502, SCHEMBL29388378, TQP0823, MFUWRMRKXKCSPL-UHFFFAOYSA-N, DTXSID901029789, BDBM50458526, AKOS040748297, HY-113866, Q27077141, N,N-Dimethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzeneethanamine, Benzeneethanamine, N,N-dimethyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-, dimethyl-{2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-phenyl]-ethyl}-amine, dimethyl-{2-[3-(1,3,5-trimethyl-1h-pyrazol-4-yl)-phenyl]ethyl}-amine, N,?N-?dimethyl-?3-?(1,?3,?5-?trimethyl-?1H-?pyrazol-?4-?yl)?phenethylamine
Theoretical properties:
molecular_formula: C16H23N3
molecular_weight: 257.37 g/mol
exact_mass: 257.189197746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 21.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: LP-211
SMILES: O=C(NCc1ccc(C#N)cc1)CCCCCN2CCN(c3c(-c4ccccc4)cccc3)CC2
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Synonyms: LP-211, 1052147-86-0, N-[(4-cyanophenyl)methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide, NCS2VAH93R, 4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide, N-((4-cyanophenyl)methyl)-6-(4-(2-phenylphenyl)piperazin-1-yl)hexanamide, RefChem:154147, CHEMBL522691, N-(4-Cyanophenylmethyl)-4-(2-diphenyl)-1-piperazinehexanamide, 6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(4-cyanobenzyl)hexanamide, compound 25 [PMID 18800769], UNII-NCS2VAH93R, GTPL8436, orb1301833, SCHEMBL29522448, C30H34N4O, TQP0827, DTXSID201029790, GLXC-10109, CSB14786, EX-A3576, BDBM50253281, MFCD22690843, AKOS016340412, HG-0230, CID 25107716, DA-55022, HY-111455, LP-211, >=98% (HPLC), CS-0040944, G14202, Q855410, LP-211; LP 211; LP2111052147-86-0, 6-[4-(2-Biphenylyl)-1-piperazinyl]-N-(4-cyanobenzyl)hexanamide
Theoretical properties:
molecular_formula: C30H34N4O
molecular_weight: 466.6 g/mol
exact_mass: 466.27326172 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 35
topological_polar_surface_area: 59.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: LP-211 is a drug which acts as a potent and selective agonist at the 5HT7 serotonin receptor, with better brain penetration than older 5-HT7 agonists in the same series, and similar effects in animals.
Compound: 180698-18-4
SMILES: N1(c2c(-c3ccccc3)cccc2)CCNCC1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Synonyms: 180698-18-4, 1-(2-diphenyl)piperazine, T5S5265H6V, RefChem:74139, 1-(biphenyl-2-yl) piperazine, 1-([1,1'-Biphenyl]-2-yl)piperazine, 1-(2-phenylphenyl)piperazine, 1-(biphenyl-2-yl)piperazine, CHEMBL494675, RA-7, 1-{[1,1'-biphenyl]-2-yl}piperazine, 1-(2-Biphenyl)piperazine 2HCl, 1-[1,1'-Biphenyl]-2-ylpiperazine, 1-biphenyl-2-yl-piperazine, 1-(2-Biphenylyl)piperazine, UNII-T5S5265H6V, SCHEMBL3128569, SCHEMBL3759275, SCHEMBL5045086, SCHEMBL30022433, RKRVRTJVCWZOQS-UHFFFAOYSA-N, DTXSID901029791, BDBM50395191, AKOS009159321, HG-0209, DB-407365, H67886, Q4545723
Theoretical properties:
molecular_formula: C16H18N2
molecular_weight: 238.33 g/mol
exact_mass: 238.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-(2-Diphenyl)piperazine, also known as RA-7, is a drug that acts as a potent and selective antagonist at the 5HT7 serotonin receptor. It was discovered as an active metabolite of the synthetic 5-HT7 agonists LP-12 and LP-211 and unexpectedly turned out to be a potent antagonist with selectivity approaching that of the parent molecules, despite its much simpler structure.
Compound: 158942-04-2
SMILES: O=C(N1c2c(cc3n(C)ccc3c2)CC1)Nc4cnccc4
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Synonyms: 158942-04-2, SB 206553, 1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]indole-5-carboxamide, SB206553, AL4387525T, DTXSID9043984, 3,5-dihydro-5-methyl-N-3-pyridinylbenzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide, MPCTPI, 1-methyl-N-(3-pyridyl)-6,7-dihydropyrrolo(2,3-f)indole-5-carboxamide, 1-methyl-N-(3-pyridyl)-6,7-dihydropyrrolo[2,3-f]indole-5-carboxamide, 1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo(2,3-f)indole-5-carboxamide, RefChem:181545, DTXCID7023984, SB-206553, 5-Methyl-N-(pyridin-3-yl)-2,3-dihydropyrrolo[2,3-f]indole-1(5H)-carboxamide, Benzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl-, Tocris-1661, CHEMBL297784, 5-Methyl-N-(pyridin-3-yl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide, Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl-, QJQORSLQNXDVGE-UHFFFAOYSA-N, Lopac-S-180, SB-206,553, Lopac0_001163, GTPL189, CHEBI:8977, orb2565320, SCHEMBL1459242, SCHEMBL29369443, SCHEMBL29462346, UNII-AL4387525T, IGA94204, BDBM50060417, 5-methyl-1-(3-pyridylcarbamoyl)-1,2,3,5-tetrahydropyrrolo(2,3-f)indole, CCG-205237, SDCCGSBI-0051130.P002, Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl-, NCGC00015917-01, NCGC00015917-02, NCGC00015917-03, NCGC00015917-04, NCGC00015917-07, NCGC00015917-10, NCGC00015917-14, NCGC00025248-01, NCGC00025248-02, HY-132225, SB-206533, CS-0179860, L001241, Q7388905, BRD-K36395411-003-01-4, BRD-K36395411-003-02-2, 5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-carboxylic acid pyridin-3-ylamide
Theoretical properties:
molecular_formula: C17H16N4O
molecular_weight: 292.33 g/mol
exact_mass: 292.13241115 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 50.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: SB 206553 is a pyrroloindole.
wikipedia: SB-206553 is a drug which acts as a mixed antagonist for the 5-HT2B and 5-HT2C serotonin receptors.
Compound: 151272-90-1
SMILES: O=[N+]([O-])c1c(nccc1)Nc2cc3c([nH]cc3C[C@@H]4N(CCC4)C)cc2
InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N
Synonyms: 151272-90-1, CP 135807, CP 135,807, 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine, CP-135,807, 3-(((2R)-1-Methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine, RefChem:487916, CP-135807, 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine, TE348FQ6DA, CP135807, CHEMBL83597, (R)-3-((1-Methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine, 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridyl)-1H-indol-5-amine, 3-{[(2R)-1-METHYLPYRROLIDIN-2-YL]METHYL}-N-(3-NITROPYRIDIN-2-YL)-1H-INDOL-5-AMINE, YPFIYPNOWVPAPR-OAHLLOKOSA-N, MFCD00921453, UNII-TE348FQ6DA, orb1704603, SCHEMBL7851221, SCHEMBL29390889, DTXSID10164748, HMS3263P18, BGA27290, Tox21_501278, BDBM50039564, AKOS024457797, AKOS040745155, CCG-222582, EBC-497087, 1H-Indol-5-amine, 3-((1-methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-, (R)-, NCGC00261963-01, NCGC00370978-02, DA-52093, MS-32923, HY-103092, E98680, CP-135807, >=98% (HPLC), (R)-3-((1-methylpyrrolidin-2-yl)methyl)-N-(3-nitropyridin-2-yl)-1H-indol-5-amine, (R)-3-(N-Methylpyrrolidin-2-ylmethyl)-5-(3-nitropyrid-2-ylamino)-1H-indole, (r)-3-[1-methylpyrrolidin-2-ylmethyl]-5-(3-nitropyridin-2-ylamino)-1h-indole, [3-((R)-1-Methyl-pyrrolidin-2-ylmethyl)-1H-indol-5-yl]-(3-nitro-pyridin-2-yl)-amine, 1H-Indol-5-amine, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-pyridinyl)-
Theoretical properties:
molecular_formula: C19H21N5O2
molecular_weight: 351.4 g/mol
exact_mass: 351.16952493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 89.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CP-135807 is a pyrrolidinylmethylindole and cyclized tryptamine derivative which acts as a potent and selective agonist for the 5-HT1D serotonin receptor, and is used to study the function of this receptor subtype.
SMILES: O=C(OC(CO)CO)CCCCCCC/C=C/CCCCCCCC
InChIKey: UPWGQKDVAURUGE-MDZDMXLPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 2-monoglyceride in which the acyl group is specified as (9<i>E</i>)-9-octadecenoyl.
Compound: 4-NITROTOLUENE
SMILES: O=[N+]([O-])c1ccc(C)cc1
InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Synonyms: 4-NITROTOLUENE, 1-Methyl-4-nitrobenzene, 99-99-0, p-Nitrotoluene, 4-Nitrotoluol, 4-Methylnitrobenzene, Benzene, 1-methyl-4-nitro-, Toluene, p-nitro-, p-Methylnitrobenzene, Nitrotoluenos, para-Nitrotoluol, NCI-C60537, para-nitrotoluene, DTXSID5023792, NCI 9579, E88IMG14EX, NSC-9579, DTXCID203792, CHEBI:35227, p-nitrophenylmethane, RefChem:100171, 202-808-0, Nitrotoluene, p-, 1-methyl-4-nitro-benzene, NSC 9579, MFCD00007366, CHEMBL155320, p-Nitrotoluene Standard, Nitrotoluenos [Spanish], CAS-99-99-0, CCRIS 2313, Toluene, 4-nitro-, HSDB 1158, Nitrotoluene, p-isomer, EINECS 202-808-0, UNII-E88IMG14EX, Mononitrotoluene, AI3-15394, 4-nitro toluene, 4-Nitrotoluene, 99%, SCHEMBL54, 4-NITROPHENYLMETHANE, EC 202-808-0, WLN: WNR D1, P-NITROTOLUENE [MI], SCHEMBL73252, MLS001055386, BIDD:ER0243, SCHEMBL218653, SCHEMBL290002, SCHEMBL380351, 4-NITROTOLUENE [HSDB], p-Nitrotoluene - Melting point, SCHEMBL7147554, p-Nitrotoluene, liquid or solid, SCHEMBL14468668, SCHEMBL30544891, NSC9579, HMS3039N17, 4-Nitrotoluene, analytical standard, CS-M3393, Tox21_201464, Tox21_300017, BDBM50008545, EBC-03111, STL185581, AKOS000120058, MSK000806-1000M, NCGC00090790-01, NCGC00090790-02, NCGC00090790-03, NCGC00254101-01, NCGC00259015-01, AC-14710, BS-42204, SMR000677947, 4-Nitrotoluene, purum, >=98.0% (GC), TOLUENE,4-NITRO  MFC7 H7 N1 O2, 4-Nitrotoluene 10 microg/mL in Acetonitrile, N0276, NS00001022, EN300-20074, H59565, 4-Nitrotoluene Solution in Methanol, 1000_g/mL, F241128, Q2048380, p-Nitrotoluene, liquid or solid [UN1664]  [Poison], F0001-2342, Z104476692, InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H, 4NT
Theoretical properties:
molecular_formula: C7H7NO2
molecular_weight: 137.14 g/mol
exact_mass: 137.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellowish crystals
color: Yellowish crystals
odor: Bitter almond
boiling_point: 460.9 °F at 760 mmHg (NTP, 1992)
melting_point: 130.1 °F (NTP, 1992)
density: 1.286 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: less than 1 mg/mL at 68.9 °F (NTP, 1992)
flash_point: 223 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 128.7 °F (NTP, 1992)
Descriptions:
pubchem: 4-nitrotoluene is a mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.
chebi: A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position.
wikipedia: 4-Nitrotoluene or para-nitrotoluene is an organic compound with the formula CH3C6H4NO2. It is a pale yellow solid. It is one of three isomers of nitrotoluene.
Compound: 4-nitrobenzaldehyde
SMILES: O=[N+]([O-])c1ccc(C=O)cc1
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
Synonyms: 4-nitrobenzaldehyde, 555-16-8, p-Nitrobenzaldehyde, Benzaldehyde, 4-nitro-, p-Formylnitrobenzene, Benzaldehyde, p-nitro-, para-nitrobenzaldehyde, DTXSID5022061, NX859P8MB0, NSC-6103, CCRIS-1675, DTXCID402061, CHEBI:66926, RefChem:100037, 209-084-5, 4-Nitro-benzaldehyde, MFCD00007346, p-nitro benzaldehyde, 4-FORMYLNITROBENZENE, 4-nitro benzaldehyde, CCRIS 1675, 4-Nitrobenzaldehyde; Chloramphenicol Impurity B, NSC 6103, EINECS 209-084-5, AI3-52475, 4-nitrobenzaldhyde, paranitrobenzaldehyde, XXH, p-nitro-benzaldehyde, 4-nitrobenz aldehyde, p-nitrobenzenealdehyde, para-nitro benzaldehyde, (4 nitrophenyl)methanone, 4NBZ, WLN: WNR DVH, 4-Nitrobenzaldehyde, 98%, SCHEMBL1156, SCHEMBL1157, UNII-NX859P8MB0, NITROBENZALDEHYDE, 4-, CHEMBL164236, orb2939849, NSC6103, 4-NITROBENZENECARBOXALDEHYDE, STR00898, Tox21_202930, BBL011957, SBB040235, STK199266, 4-Nitrobenzaldehyde, p.a., 98.0%, AKOS000118887, CS-W007577, EBC-612907, FN38101, HY-W007577, NCGC00260476-01, AC-27489, BP-11799, CAS-555-16-8, PD210453, SY001417, DB-024132, N0559, NS00022368, ST45168766, EN300-18420, BENZALDEHYDE,4-NITRO  MFC7 H5 N1 O3, D70831, 4-Nitrobenzaldehyde, purum, >=97.0% (HPLC), AB-131/40217801, F003405, 4-Nitrobenzaldehyde, Vetec(TM) reagent grade, 98%, Q2816679, Z57772464, F2190-0630, 4-Nitrobenzaldehyde, for spectrophotometric det. of amino sugars, >=99.0%, InChI=1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5
Theoretical properties:
molecular_formula: C7H5NO3
molecular_weight: 151.12 g/mol
exact_mass: 151.026943022 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 62.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00354 [mmHg]
Descriptions:
pubchem: 4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.
chebi: A <em>C</em>-nitro compound that is benzaldehyde substituted at the <em>para</em>-position with a nitro group.
wikipedia: 4-Nitrobenzaldehyde is an organic compound with the formula O2NC6H4CHO.  It is one of three isomers of nitrobenzaldehyde. It contains a nitro group para-substituted to an aldehyde.
4-Nitrobenzaldehyde is obtained by oxidation of 4-nitrotoluene or hydrolysis of 4-nitrobenzalbromide: 

O2NC6H4CHBr2 +  H2O   →   O2NC6H4CHO +  2 HBr
In the laboratory, the oxidation is achieved with chromium(VI) oxide in acetic anhydride, which affords nitrobenzyldiacetate.