JAZL/ChemGist-CHON huggingface dataset:
Compound: Isopropylamphetamine
SMILES: N(C(Cc1ccccc1)C)C(C)C
InChIKey: PJXXJRMRHFYMEY-UHFFFAOYSA-N
Synonyms: Isopropylamphetamine, 33236-69-0, N-Isopropylamphetamine, Benzeneethanamine, alpha-methyl-N-(1-methylethyl)-, N-Isopropyl-1-phenyl-2-propanamine, Benzeneethanamine, .alpha.-methyl-N-(1-methylethyl)-, RefChem:149850, PJXXJRMRHFYMEY-UHFFFAOYSA-N, 8XR4H66ACF, (1-Phenylpropan-2-yl)(propan-2-yl)amine, UNII-8XR4H66ACF, Phenethylamine, N-isopropyl-alpha-methyl-, alpha-Methyl-N-(1-methylethyl)benzeneethanamine, SCHEMBL5072573, SCHEMBL9848209, CHEMBL2008764, SCHEMBL17045222, DTXSID80954875, AKOS012317652, 1-phenyl-N-(propan-2-yl)propan-2-amine, NCI60_003717, PHENETHYLAMINE, N-ISOPROPYL-.ALPHA.-METHYL-, Q6086273, .ALPHA.-METHYL-N-(1-METHYLETHYL)BENZENEETHANAMINE
Theoretical properties:
molecular_formula: C12H19N
molecular_weight: 177.29 g/mol
exact_mass: 177.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 12 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: Isopropylamphetamine is a psychostimulant of the substituted amphetamine class. It is an isomer of propylamphetamine and was discovered by a team at Astra Läkemedel AB. The isopropyl moiety reduces the stimulant activity of the compound but greatly increases the duration of action. For this reason, the compound is not used recreationally.
Compound: Ortetamine
SMILES: NC(Cc1c(cccc1)C)C
InChIKey: ZEMQBDFHXOOXLY-UHFFFAOYSA-N
Synonyms: Ortetamine, 5580-32-5, Ortetamina, 2-Methylamphetamine, Ortetaminum, VF4N11KKKR, 2-methyl-amphetamine, DTXSID30863569, RefChem:168593, DTXCID80812168, 1-(2-methylphenyl)propan-2-amine, Ortetamine [INN], Ortetamin, UNII-VF4N11KKKR, 1-(2-Tolyl)-2-propylamine, 1-(2-Methylphenyl)-2-propylamin, Ortetamine[wikipedia], SCHEMBL42180, o,alpha-Dimethylphenethylamine, 2-MA, SCHEMBL1569824, SCHEMBL6448276, CHEMBL2105361, SCHEMBL29388899, alpha,alpha-Dimethylphenylethylamine, FAA58032, 1-(2-Methyl-phenyl)-2-amino-propan, 2-Propylamine, 1-(2-methylphenyl)-, AKOS000160075, AKOS017269682, MB01550, NS00114134, EN300-58327, N10867, AB01006759-01, Q7104316, (+/-)-O-METHYL-.ALPHA.-METHYLPHENYLETHYLAMINE
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ORTETAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ortetamine (INN), also known as 2-methylamphetamine, is a stimulant drug of the amphetamine class. In animal drug discrimination tests it substituted for dextroamphetamine more closely than either 3- or 4-methylamphetamine, although with only around 1/10 the potency of dextroamphetamine itself.
Compound: WAY-267464
SMILES: O=C(N1CCN(Cc2cc(O)cc(c2)O)CC1)NCc3c(cc(C(=O)N4c5c(Nc6c(C4)cnn6C)cccc5)cc3)C
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Synonyms: WAY-267464, XXL55X3DKM, WAY-267,464, RefChem:934182, WAY267464, WAY 267464, 847375-16-0, WAY 267464 Dihydrochloride, UNII-XXL55X3DKM, CHEMBL3763342, 1-Piperazinecarboxamide, N-((4-((4,10-dihydro-1-methylpyrazolo(3,4-b)(1,5)benzodiazepin-5(1H)-yl)carbonyl)-2-methylphenyl)methyl)-4-((3,5-dihydroxyphenyl)methyl)-, 4-[(3,5-Dihydroxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide, N-((4-((4,10-Dihydro-1-methylpyrazolo(3,4-b)(1,5)benzodiazepin-5(1H)-yl)carbonyl)-2-methylphenyl)methyl)-4-((3,5-dihydroxyphenyl)methyl)-1-piperazinecarboxamide, 4-(3,5-dihydroxy-benzyl)-piperazine-1-carboxylic acid 2-methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-benzylamide, N-[[4-[(4,10-Dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-4-[(3,5-dihydroxyphenyl)methyl]-1-piperazinecarboxamide, 4-[(3,5-dihydroxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-2,4-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide, orb1703922, SCHEMBL2598091, SCHEMBL31737367, DTXSID30433044, HWPGRFRXZNLZEX-UHFFFAOYSA-N, BDBM50139178, AKOS040745421, NCGC00370993-01, NCGC00370993-02, DA-78949, HY-15522, MS-33279, CS-0006866, Q7946884, 4-[(3,5-Dihydroxyphenyl)methyl]-N-{[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepine-5(1H)-carbonyl)phenyl]methyl}piperazine-1-carboxamide
Theoretical properties:
molecular_formula: C32H35N7O4
molecular_weight: 581.7 g/mol
exact_mass: 581.27505262 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 43
topological_polar_surface_area: 126 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: WAY-267464 is a potent, selective, non-peptide agonist for the oxytocin receptor, with negligible affinity for the vasopressin receptors. Contradictorily however, though originally described as selective for the oxytocin receptor and lacking affinity for the vasopressin receptors, it has since been reported to also act as a potent vasopressin V1A receptor antagonist (in contrast to oxytocin, which is a weak agonist of the V1A receptor). WAY-267464 has been shown to cross the blood–brain barrier to a significantly greater extent than exogenously applied oxytocin, and in animal tests produces centrally-mediated oxytocinergic actions such as anxiolytic effects, but with no antidepressant effect evident. It was developed by a team at Ferring Pharmaceuticals. WAY-267464 was under investigation for the potential clinical treatment of anxiety disorders by Wyeth, and reached the preclinical stage of development, but no development has been reported as of 2011.
Compound: acetaminosalol
SMILES: O=C(Oc1ccc(NC(=O)C)cc1)c2c(O)cccc2
InChIKey: TWIIVLKQFJBFPW-UHFFFAOYSA-N
Synonyms: acetaminosalol, 118-57-0, Phenetsal, Acetaminosalolo, Acetaminosalolum, Acetaminosalolo [DCIT], Acetaminosalol [INN:DCF], O3J7H54KMD, 4-Acetylaminophenyl salicylat, Acetaminosalolum [INN-Latin], NSC-757877, 4-Hydroxyacetanilide salicylate, DTXSID7045865, 4-(Acetylamino)phenyl salicylate, EINECS 204-261-3, ACETAMINOSALOL [MI], ACETAMINOSALOL [INN], ACETAMINOSALOL [MART.], ACETAMINOSALOL [WHO-DD], DTXCID5025865, NSC 757877, Acetaminosalolum (INN-Latin), ACETAMINOSALOL (MART.), 2-Hydroxybenzoic acid, 4-(acetylamino)phenyl-, ester, RefChem:551861, ACETAMINOSALOL [INCI], 204-261-3, Salophen, 4-acetamidophenyl 2-hydroxybenzoate, (4-acetamidophenyl) 2-hydroxybenzoate, 4-Acetamidophenyl salicylate, 4'-Hydroxyacetanilide salicylate, NCGC00094917-01, Asalphen, Cetosalol, Phenestal, p-Acetamidophenyl salicylate, UNII-O3J7H54KMD, Cetosal, Phenosol, Salofena, 2-hydroxybenzoic acid 4-(acetylamino)phenyl ester, Spectrum_000157, Spectrum2_001431, Spectrum3_000936, Spectrum4_001035, Spectrum5_001149, SCHEMBL25220, KBioGR_001589, KBioSS_000637, p-Acetylaminophenyl salicylate, CHEMBL92590, DivK1c_000629, SPECTRUM1501170, SPBio_001562, SCHEMBL30383652, HMS501P11, KBio1_000629, KBio2_000637, KBio2_003205, KBio2_005773, KBio3_001972, 4-acetamidophenyl2-hydroxybenzoate, CHEBI:135115, NINDS_000629, HMS1921L21, Pharmakon1600-01501170, 4-(Acetylamino)phenyl salicylate #, Tox21_111357, CCG-38983, NSC757877, AKOS022179581, IDI1_000629, Salicylic acid p-acetylaminophenyl ester, NCGC00094917-02, CAS-118-57-0, SBI-0051670.P002, 4-ACETYLAMINOPHENYL-2-HYDROXYBENZOATE, NS00007419, AB00052232_02, Salicylic acid, ester with 4'-hydroxyacetanilide, SR-01000872767, Q4673251, SR-01000872767-1, BRD-K58464880-001-02-5, Benzoic acid, 2-hydroxy-, 4-(acetylamino)phenyl ester
Theoretical properties:
molecular_formula: C15H13NO4
molecular_weight: 271.27 g/mol
exact_mass: 271.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 75.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetaminosalol is a carbonyl compound.
chembl: ACETAMINOSALOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acetaminosalol is an organic compound with the chemical formula C15H13NO4.
It is an esterification product of salicylic acid and paracetamol. Acetaminosalol combines the analgesic and antipyretic properties of paracetamol with the anti-inflammatory effects of salicylate. It was marketed by Bayer under the brand name Salophen as an analgesic in the late 19th and early 20th centuries.
Compound: 6-Methyl-1,3,5-triazine-2,4-diamine
SMILES: n1c(nc(C)nc1N)N
InChIKey: NJYZCEFQAIUHSD-UHFFFAOYSA-N
Synonyms: 6-Methyl-1,3,5-triazine-2,4-diamine, 542-02-9, Acetoguanamine, 2,4-Diamino-6-methyl-1,3,5-triazine, 1,3,5-Triazine-2,4-diamine, 6-methyl-, 2-Methyl-4,6-diamino-1,3,5-triazine, 2,4-DIAMINO-6-METHYL-S-TRIAZINE, ENT 50715, 6-Methyl-1,3,5-triazine-2,4-diyldiamine, s-Triazine, 2,4-diamino-6-methyl-, NSC 257, EINECS 208-796-3, AX41T8ULB3, CCRIS 8909, DTXSID5029186, AI3-50715, NSC-257, 6-METHYLGUANAMINE, DTXCID909186, CHEBI:72475, EC 208-796-3, EMD-27355, 2,6-DIAMINO-4-METHYL-S-TRIAZINE, 2-METHYL-4,6-DIAMINO-S-TRIAZINE, DIAMINO-6-METHYL-1,3,5-TRIAZINE, 2,4-, RefChem:552377, s-Triazine, 2,4-diamino-6-methyl-(8CI), MFCD00023192, 6-?Methylguanamine, 6-methyl-[1,3,5]triazine-2,4-diamine, 1,3,5-Triazine, 2,4-diamino-6-methyl-, Acetoguanamin, UNII-AX41T8ULB3, SCHEMBL36733, 2-Methyl-4,3,5-triazine, NSC257, SCHEMBL2182519, CHEMBL1738722, SCHEMBL19903723, s-Triazine,4-diamino-6-methyl-, Tox21_201166, EBC-12482, SBB028211, AKOS000120428, CS-W011174, FS-3797, 1,5-Triazine-2,4-diamine, 6-methyl-, NCGC00248942-01, NCGC00258718-01, CAS-542-02-9, SY049329, 6-Methyl-1,3,5-triazine-2,4-diamine #, D0583, NS00003170, ST51016205, EN300-21510, 6-Methyl-1,3,5-triazine-2,4-diamine, 98%, W13851, AN-584/43584010, F238997, Q4673271, Z104500552, InChI=1/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9, 3AW
Theoretical properties:
molecular_formula: C4H7N5
molecular_weight: 125.13 g/mol
exact_mass: 125.07014524 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 90.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetoguanamine is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.
chebi: A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Atrazine ( A-trə-zeen) is a chlorinated herbicide of the triazine class. It is used to prevent pre-emergence broadleaf weeds in crops such as maize (corn), soybean and sugarcane, and also in turf landscaping, such as golf courses and residential lawns. Its use significantly increases crop yields. Atrazine is one of the most widely used herbicides in the United States, Canada, Australia, and Brazil, but has been banned in other countries including in the European Union and the Gulf Cooperation Council. Its use is controversial and highly regulated.
As of 2001, atrazine was the most common pesticide found in drinking water in the U.S.
Compound: Allantoic acid
SMILES: O=C(NC(NC(=O)N)C(=O)O)N
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
Synonyms: Allantoic acid, 99-16-1, Diureidoacetic acid, 2,2-bis(carbamoylamino)acetic acid, 02WGT7SHWJ, Bis((aminocarbonyl)amino)acetic acid, Bis[(aminocarbonyl)amino]acetic acid, DTXSID3059187, CHEBI:30837, RefChem:110739, DTXCID8049096, 202-735-4, Acetic acid, bis[(aminocarbonyl)amino]-, Allantoicacid, 2,2-diureidoacetic acid, MFCD00007949, 102185-22-8, bis(carbamoylamino)acetic acid, acetic acid, bis((aminocarbonyl)amino)-, Diureidoacetic  acid, allantonic acid, C4H8N4O4, EINECS 202-735-4, Diureido-acetic acid, 22-Diureidoacetic acid, UNII-02WGT7SHWJ, Oprea1_555230, SCHEMBL483061, orb1694169, 2 pound not2-Diureidoacetic acid, CS-D1349, HY-B1514, CCG-51209, AKOS015837554, Bis[(aminocarbonyl)amino]acetic acid #, FA16219, BS-33442, SY250799, DB-007241, NS00041382, Acetic acid, 2,2-bis((aminocarbonyl)amino)-, C00499, D86397, Q1067123, SR-01000640521-1
Theoretical properties:
molecular_formula: C4H8N4O4
molecular_weight: 176.13 g/mol
exact_mass: 176.05455475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 148 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 180 - 181 °C
Descriptions:
pubchem: Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a mouse metabolite and a plant metabolite. It is a conjugate acid of an allantoate.
chebi: A member of the class of  ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively.
wikipedia: Allantoic acid is an organic compound with the chemical formula C4H8N4O4. It is a crystalline acid obtained by hydrolysis of allantoin.
In nature, allantoic acid is produced from allantoin by the enzyme allantoinase (encoded by the gene AllB (Uniprot: P77671) in Escherichia coli and other bacteria).
Compound: 1-Aminoanthracene
SMILES: Nc1c2c(cc3ccccc3c2)ccc1
InChIKey: YUENFNPLGJCNRB-UHFFFAOYSA-N
Synonyms: 1-Aminoanthracene, 610-49-1, 1-Anthrylamine, 1-Anthramine, 1-ANTHRACENAMINE, 1-Anthracylamine, alpha-Aminoanthracene, DTXSID00209859, 8H6056DWN2, NSC-60017, RefChem:429401, DTXCID00132350, 210-225-8, anthracen-1-amine, Anthracenamine, AMINOANTHRACENE, ANTHRACEN-1-YLAMINE, Anthracene, 1-amino-, Anthracene, amino-, .alpha.-Aminoanthracene, MFCD00003579, NSC 60017, anthrylamine, 62813-37-0, ANC, CCRIS 749, EINECS 210-225-8, BRN 2209406, UNII-8H6056DWN2, AI3-52497, 1gt1, 1hn2, 1-ANTHRACENYLAMINE, AMINOANTHRACENE, 1-, BIDD:GT0165, CHEMBL82321, SCHEMBL168479, SCHEMBL241836, WLN: L C666J DZ, orb3023514, SCHEMBL2251092, SCHEMBL2251306, SCHEMBL2251412, SCHEMBL2252110, SCHEMBL2252554, SCHEMBL2252631, SCHEMBL2253523, SCHEMBL2255827, SCHEMBL2258899, SCHEMBL29364651, SCHEMBL31298085, CHEBI:40678, YUENFNPLGJCNRB-UHFFFAOYSA-, ALBB-024997, NSC60017, SBB071706, AKOS004114680, CS-W015766, DB01976, 1-Aminoanthracene, technical grade, 90%, AS-56925, SY051554, DB-053780, A1709, NS00042792, ST45026852, F21276, F374666, Q4117196, InChI=1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
Theoretical properties:
molecular_formula: C14H11N
molecular_weight: 193.24 g/mol
exact_mass: 193.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000405 [mmHg]
Descriptions:
pubchem: Anthracen-1-amine is an anthracenamine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anthramine (1-aminoanthracene) (an organic compound with the chemical formula C14H11N.) is a fluorescent general anesthetic.
SMILES: O=C/1O[C@H]2[C@@H]3N(CC=C3COC([C@@]([C@@H](C\C1=C/C)C)(O)C)=O)CC2
InChIKey: HKODIGSRFALUTA-IKZAEVNJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: INTEGERRIMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(O)cc(O)cc2)cc1
InChIKey: NGPGYVQZGRJHFJ-BUHFOSPRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively.
Compound: Subtilisin
SMILES: O=C1N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(NC(C(NC(C(NC1CC(=O)N)=O)Cc3ccc(O)cc3)=O)CC(=O)N)=O)CCCCCCCC)C(O)C)CO)CCC(=O)O)CCC2
InChIKey: VLKSXJAPRDAENT-UHFFFAOYSA-N
Synonyms: Subtilisin
Theoretical properties:
molecular_formula: C45H68N10O15
molecular_weight: 989.1 g/mol
exact_mass: 988.48656150 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 18
heavy_atom_count: 70
topological_polar_surface_area: 408 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Subtilisin is a protease (a protein-digesting enzyme) initially obtained from Bacillus subtilis.
Subtilisins belong to subtilases, a group of serine proteases that – like all serine proteases – initiate the nucleophilic attack on the peptide (amide) bond through a serine residue at the active site. Subtilisins typically have molecular weights 27kDa.  They can be obtained from certain types of soil bacteria, for example, Bacillus amyloliquefaciens from which they are secreted in large amounts.
Compound: Benzo[c]phenanthrene
SMILES: c12c3c(ccc1ccc4c2cccc4)cccc3
InChIKey: TUAHORSUHVUKBD-UHFFFAOYSA-N
Synonyms: Benzo[c]phenanthrene, 195-19-7, BENZO(C)PHENANTHRENE, Tetrahelicene, 3,4-Benzophenanthrene, 3,4-Benzphenanthrene, H22XVR3V8A, DTXSID4075459, CHEBI:82292, RefChem:565192, DTXCID3036109, 205-896-9, MFCD00019126, Benzo-3,4-phenanthrene, EINECS 205-896-9, UNII-H22XVR3V8A, BRN 1909296, BcPh, BENZO (c) PHENANTHRENE (purity), Benzo[c]phenanthrene 10 microg/mL in Cyclohexane, SCHEMBL144610, SCHEMBL455974, SCHEMBL535635, SCHEMBL578770, SCHEMBL844803, SCHEMBL845033, SCHEMBL845365, orb3023632, SCHEMBL17200851, SCHEMBL29388002, SCHEMBL30374792, TUAHORSUHVUKBD-UHFFFAOYSA-, MSK4367, 3,4-BENZPHENANTHRENE [MI], BENZO(C)PHENANTHRENE [IARC], AKOS004902356, CS-W012993, FB18203, AS-57393, SY283669, DB-044889, NS00041480, C19197, F16776, AB-131/42300972, F791244, Q2896793, Benzo(c)phenanthrene, vial of 25 mg, analytical standard, Benzo[c]phenanthrene, BCR(R) certified Reference Material, InChI=1/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H
Theoretical properties:
molecular_formula: C18H12
molecular_weight: 228.3 g/mol
exact_mass: 228.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000067 [mmHg]
Descriptions:
pubchem: Benzo[c]phenanthrene is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.
chebi: An <em>ortho</em>-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units.
wikipedia: Benzo[c]phenanthrene is a polycyclic aromatic hydrocarbon with the chemical formula C18H12. It is a white solid that is soluble in nonpolar organic solvents. It is a nonplanar molecule consisting of the fusion of four fused benzene rings.  The compound is of mainly theoretical interest but it is environmentally occurring and weakly carcinogenic.
Compound: Dieticyclidine
SMILES: N(C1(c2ccccc2)CCCCC1)(CC)CC
InChIKey: GRHWLIMQOFAGHA-UHFFFAOYSA-N
Synonyms: Dieticyclidine, 2201-19-6, N,N-Diethyl-1-phenylcyclohexanamine, 8JY6P22UVD, DTXSID00944617, Cyclohexanamine, N,N-diethyl-1-phenyl-, RefChem:926464, DTXCID001372957, 1-Pcde, Phenylcyclohexyldiethylamine, N,N-Diethyl-1-phenylcyclohexylamine, N,N-diethyl-1-phenylcyclohexan-1-amine, PCDEA, SCHEMBL7382859, GRHWLIMQOFAGHA-UHFFFAOYSA-N, N,N-Diethyl-1-phenylcyclohexanamine #, Cyclohexanamine, 1-phenyl, N,N-diethyl, Q2365363
Theoretical properties:
molecular_formula: C16H25N
molecular_weight: 231.38 g/mol
exact_mass: 231.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dieticyclidine (PCDE), or diethylphenylcyclohexylamine, is a psychoactive drug and research chemical of the arylcyclohexylamine chemical class related to phencyclidine (PCP) and eticyclidine (PCE). It acts as an NMDA receptor antagonist but has low potency and acts mainly as a prodrug for eticyclidine.
Compound: CYCLODECANE
SMILES: C1CCCCCCCCC1
InChIKey: LMGZGXSXHCMSAA-UHFFFAOYSA-N
Synonyms: CYCLODECANE, 293-96-9, EINECS 206-032-3, 9N3JJ4GTR5, DTXSID7059779, RefChem:129436, DTXCID8037962, 206-032-3, InChI=1/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H, LMGZGXSXHCMSAA-UHFFFAOYSA-N, cyclodecan, Cyclodecane, >=90%, UNII-9N3JJ4GTR5, SCHEMBL20360, SCHEMBL93125, SCHEMBL93900, SCHEMBL287204, SCHEMBL1673265, SCHEMBL1683359, SCHEMBL2231357, SCHEMBL4117659, SCHEMBL4354600, SCHEMBL4362125, AKOS015915993, DB-047574, NS00022000, Q118815
Theoretical properties:
molecular_formula: C10H20
molecular_weight: 140.27 g/mol
exact_mass: 140.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclodecane is a cycloalkane with the chemical formula C10H20.
Compound: CYCLODODECANE
SMILES: C1CCCCCCCCCCC1
InChIKey: DDTBPAQBQHZRDW-UHFFFAOYSA-N
Synonyms: CYCLODODECANE, 294-62-2, EINECS 206-033-9, HSDB 5557, UNII-97CN13ZD83, BRN 1901008, DTXSID9021552, 97CN13ZD83, CYCLODODECANE [HSDB], DTXCID401552, EC 206-033-9, 4-05-00-00169 (Beilstein Handbook Reference), RefChem:129446, 206-033-9, DDTBPAQBQHZRDW-UHFFFAOYSA-N, InChI=1/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H, Cyclododecan, MFCD00014258, SCHEMBL38076, SCHEMBL122688, SCHEMBL122689, SCHEMBL1683373, SCHEMBL2230228, SCHEMBL2232076, SCHEMBL3824495, SCHEMBL4358441, SCHEMBL4361349, SCHEMBL4361911, SCHEMBL4365380, SCHEMBL9867908, CHEMBL3185808, SCHEMBL11616911, MSK14665, Tox21_202734, SBB060910, AKOS006227986, NCGC00260282-01, AS-56381, CAS-294-62-2, FC158937, SY053627, DB-047586, CS-0155296, NS00002938, ST50409768, D89269, Q118040
Theoretical properties:
molecular_formula: C12H24
molecular_weight: 168.32 g/mol
exact_mass: 168.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Needles from alcohol
color: Needles from alcohol
boiling_point: 247 °C
melting_point: 60.4 °C
density: 0.82 g/cu cm at 80 °C
solubility: Insoluble in water; very soluble in alcohol, ethyl ether
vapor_pressure: 0.03 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclododecane is an organic compound with the chemical formula (CH2)12. It is a waxy white solid at room temperature, and is soluble in nonpolar organic solvents.  
It is an intermediate of Nylon 12, polyesters, and synthetic lubricating oils. It is also used as a temporary binder to stabilise fragile objects or to seal water-sensitive parts; it slowly sublimates over days or weeks without leaving any residue.