JAZL/ChemGist-CHON huggingface dataset:
Compound: 6754-20-7
SMILES: O=CC1=CC[C@H]2C(CCC[C@@]2([C@H]1C=O)C)(C)C
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Synonyms: 6754-20-7, Tadeonal, Poligodial, Drim-7-ene-11,12-dial, (-)-Tadeonal, (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde, 5FAF7T66M7, DTXSID901027214, 1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde, RefChem:929786, DTXCID901511489, (1R,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde, Tadeodal, (1r,4as,8as)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde, A00RAV0W57, CHEMBL254550, 33118-34-2, NSC372407, Poligodial;Tadeonal, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R,4aS,8aS)-, UNII-5FAF7T66M7, UNII-A00RAV0W57, CCRIS 1712, QUIRAL TADEODAL, (1R,4aS,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde, SCHEMBL258239, CHEBI:8305, orb1305705, GTPL10293, AZJUJOFIHHNCSV-KCQAQPDRSA-N, BDBM50318479, AKOS024457471, FP65137, NSC-372407, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R-(1alpha,4abeta,8aalpha))-, 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (2R,4aS,8aS)-, 1,2-Naphthalenedicarboxaldehyde, 1alpha,4,4aalpha,5,6,7,8,8a-octahydro-5,5,8abata-trimethyl-, DA-48562, NCI60_003460, HY-108450, CS-0028712, C09712, G12538, Q3395581, (1R,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalene-1,2-dicarbaldehyde, 1,2-NAPHTHALENEDICARBOXALDEHYDE, 1,4,4A,5,6,7,8,8A-OCTAHYDRO-5,5,8A-TRIMETHYL-, (1R,4AS,8AS)-REL-
Theoretical properties:
molecular_formula: C15H22O2
molecular_weight: 234.33 g/mol
exact_mass: 234.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Polygodial is an aldehyde.
chembl: POLYGODIAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Polygodial a is chemical compound found in dorrigo pepper, mountain pepper, horopito, canelo, paracress, water-pepper, and Dendrodoris limbata. It is a drimane-type sesquiterpene dialdehyde with the chemical formula C15H22O2.
Polygodial elicits a warm and pungent flavour. The compound activates the TRPA1 pain receptor in nerve endings in the mouth that mediate the sensation of pungency.
SMILES: O=C(/C=C/CCCCC)CCc1cc(OC)c(O)cc1
InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SHOGAOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Nuciferine
SMILES: O(c1c2-c3c(cccc3)C[C@@H]4c2c(CCN4C)cc1OC)C
InChIKey: ORJVQPIHKOARKV-OAHLLOKOSA-N
Synonyms: Nuciferine, 475-83-2, l-Nuciferine, Sanjoinine E, (-)-nuciferine, (R)-1,2-Dimethoxyaporphine, l-5,6-Dimethoxyaporphine, 1,2-Dimethoxy-6abeta-aporphine, (6ar)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline, W26UEB90B7, DTXSID40963862, (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, RefChem:166941, DTXCID701391590, 842-235-9, Nuciferin, (-)-Nucipherine, (R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, MFCD01664592, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (R)-, 1-5, 6-Dimethoxyaporphine, (R)-NUCIFERINE, UNII-W26UEB90B7, 6a-.beta.-Aporphine, 1,2-dimethoxy-, ORJVQPIHKOARKV-OAHLLOKOSA-N, Nuciferine (Standard), Nuciferine [WHO-DD], 6a-beta-APORPHINE, 1,2-DIMETHOXY-, CHEMBL464529, Nuciferine - Bio-X trade mark, orb1304271, orb3139950, SCHEMBL20544868, SCHEMBL29521272, HY-N0049R, VLT-049, HMS3887A19, HY-N0049, MSK40326, BDBM50637409, NSC785145, s3821, AKOS015903258, AC-7998, CCG-267422, CS-4270, FN65106, NSC-785145, BN300106, BS-42200, SY068873, 1,2-DIMETHOXY-6A.BETA.-APORPHINE, N1170, NS00067009, AG-690/36921306, Q7067904, 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (6aR)-
Theoretical properties:
molecular_formula: C19H21NO2
molecular_weight: 295.4 g/mol
exact_mass: 295.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NUCIFERINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nuciferine is an alkaloid found within the plants Nymphaea caerulea and Nelumbo nucifera. It interacts with various serotonin and dopamine receptors, acting as an antagonist of some receptors and as an agonist of others, and additionally acts as a dopamine reuptake inhibitor, among other actions.
Compound: THOZALINONE
SMILES: O=C1N=C(N(C)C)OC1c2ccccc2
InChIKey: JJSHYECKYLDYAR-UHFFFAOYSA-N
Synonyms: THOZALINONE, 655-05-0, Tozalinone, Tozalinona, 2-(Dimethylamino)-5-phenyl-2-oxazolin-4-one, CL 39808, Tozalinonum, CL-39808, NSC-170962, DTXSID70862359, 68X5932947, RefChem:189719, DTXCID00811138, Stimsen, 2-(Dimethylamino)-5-phenyloxazol-4(5H)-one, 4(5H)-Oxazolone, 2-(dimethylamino)-5-phenyl-, Thozalinone [USAN], 2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one, 4(5H)-Oxazolone,2-(dimethylamino)-5-phenyl-, 2-Oxazolin-4-one, 2-(dimethylamino)-5-phenyl-, Tozalinone [INN], NSC 170962, 2-(Dimethylamino)-5-phenyl-1,3-oxazol-4(5H)-one, 2-(dimethylamino)-5-phenyl-oxazol-4-one, 5-Phenyl-2-(dimethylamino)-2-oxazolin-4-one, CL 39808; NSC 170962; Stimsen; Tozalinone, Tozalinone (INN), NSC170962, Thozalinone (USAN), Tozalinonum [INN-Latin], Tozalinona [INN-Spanish], BRN 0882816, 5-Phenyl-2-dimethylamino-2-oxazolin-4-one, UNII-68X5932947, THOZALINONE [MI], SCHEMBL49183, Dimethyl derivative of Pemoline, orb1306827, CHEMBL2105457, 2-(dimethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one, JJSHYECKYLDYAR-UHFFFAOYSA-N, GLXC-06092, AAA65505, MFCD00865449, AKOS026024880, WLN: T5NV DO CHJ CR& EN1&1, AS-16921, 2-dimethylamino-5-phenyl-2-oxazolin-4-on, HY-105856, CS-0026794, NS00114117, D06115, EN300-253731, F601148, Q7797089, Z1509560706
Theoretical properties:
molecular_formula: C11H12N2O2
molecular_weight: 204.22 g/mol
exact_mass: 204.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: THOZALINONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Thozalinone (USAN) (brand name Stimsen; former developmental code name CL-39808) is a psychostimulant that has been used as an antidepressant in Europe. It has also been trialed as an anorectic. Thozalinone is described as a "dopaminergic stimulant", and likely acts via inducing the release of dopamine and to a minimal extent norepinephrine; similar to analogue pemoline, it is reportedly devoid of abuse potential unlike most other dopaminergic psychostimulants.
Compound: Sameridine
SMILES: O=C(N(CC)C)C1(c2ccccc2)CCN(CCCCCC)CC1
InChIKey: TYWUGCGYWNSRPS-UHFFFAOYSA-N
Synonyms: Sameridine, 143257-97-0, sameridina, NQP2Y50Y6B, DTXSID30162367, sameridinum, RefChem:181091, DTXCID0084858, Sameridine [INN], N-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide, N-Ethyl-1-hexyl-N-methyl-4-phenyl-4-piperidinecarboxamide, UNII-NQP2Y50Y6B, 4-Piperidinecarboxamide,N-ethyl-1-hexyl-N-methyl-4-phenyl-, SCHEMBL419071, CHEMBL2104504, BDBM309407, AKOS015909863, US9656961, Example 00127, NS00125558, H51214, N-Ethyl-1-hexyl-N-methyl-4-phenylisonipecotamide, Q7409294, 4-Piperidinecarboxamide, N-ethyl-1-hexyl-N-methyl-4-phenyl-, N-ethyl-1-hexyl-N-methyl-4-phenyl-4-piperidinecarboxamide hydrochloride
Theoretical properties:
molecular_formula: C21H34N2O
molecular_weight: 330.5 g/mol
exact_mass: 330.267113712 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SAMERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Sameridine is a 4-phenylpiperidine derivative that is related to the opioid analgesic drug pethidine (meperidine).
Sameridine has an unusual pharmacological profile, being both a local anaesthetic and a μ-opioid partial agonist. It is currently under development for use in surgical anasthesia, mainly administered by intrathecal infusion. It produces less respiratory depression than morphine, even at a high dose, and produces no respiratory depression at a low dose.
Sameridine is not currently a controlled drug, although if approved for medical use it will certainly be a prescription medicine, and it would probably be assigned to one of the controlled drug schedules in more restrictive jurisdictions such as Australia and the United States, especially if it were found to be addictive in animals.
Compound: Semorphone
SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(CCOC)CC5)C4)CC1
InChIKey: PBGIBLLOMGURPS-GRGSLBFTSA-N
Synonyms: Semorphone, N-(2-Methoxyethyl)noroxymorphone, Semorfona, 88939-40-6, MR2264, 2HD55617I2, semorphonum, RefChem:1050596, (5alpha)-4,5-Epoxy-3,14-dihydroxy-17-(2-methoxyethyl)morphinan-6-one, Semorphone [INN], Mr-2264, 4,5 alpha-Epoxy-3,14-dihydroxy-17-(2-methoxyethyl)morphinan-6-one, Mr 2264, Mr 2264 Cl, UNII-2HD55617I2, (-)-4,5alpha-Epoxy-3,14-dihydroxy-17-(2-methoxyethyl)morphinan-6-one, (5alpha)-4,6-Epoxy-3,14-dihydroxy-17-(2-methoxyethyl)morphinan-6-one, SCHEMBL1989307, CHEMBL2107565, SCHEMBL30750811, DTXSID00933465, NS00124281, Q7449756, 3,14-Dihydroxy-17-(2-methoxyethyl)-5alpha-4,5-epoxymorphinan-6-one
Theoretical properties:
molecular_formula: C19H23NO5
molecular_weight: 345.4 g/mol
exact_mass: 345.15762283 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 79.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SEMORPHONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Semorphone (Mr 2264) is an opiate analogue that is an N-substituted derivative of oxymorphone.
Semorphone is a partial agonist at μ-opioid receptors. It is around twice the potency of morphine, but with a ceiling effect on both analgesia and respiratory depression which means that these effects stop becoming any stronger after a certain maximum dose.
It is not currently used in medicine, and is not a controlled drug, although it might be considered to be a controlled substance analogue of oxymorphone on the grounds of its related chemical structure in some jurisdictions such as the United States, Canada, Australia and New Zealand.
Compound: Difenoxin
SMILES: O=C(O)C1(c2ccccc2)CCN(CCC(C#N)(c3ccccc3)c4ccccc4)CC1
InChIKey: UFIVBRCCIRTJTN-UHFFFAOYSA-N
Synonyms: Difenoxin, Diphenoxylic acid, Difenoxine, Difenoxina, Difenoxinum, 28782-42-5, diphenoxilic acid, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid, MCN-JR-15,403-11, Acscn-9168, 3ZZ5BJ9F2Q, McN-JR 15,403-11, IDS-ND-007, R-15403 FREE BASE, 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, R 15,403 FREE BASE, McN-JR 15403-11, CHEBI:4534, DTXSID0022931, 1-(3-cyano-3,3-di(phenyl)propyl)-4-phenylpiperidine-4-carboxylic acid, 1-[3-cyano-3,3-di(phenyl)propyl]-4-phenylpiperidine-4-carboxylic acid, RefChem:920171, DTXCID302931, A07DA04, Lyspafen, Diphenoxin, ISONIPECOTIC ACID, 1-(3-CYANO-3,3-DIPHENYLPROPYL)-4-PHENYL-, R 15,403 [AS HYDROCHLORIDE], Difenossina [DCIT], Difenossina, Difenoxilic acid, Difenoxylic acid, Difenoxinum [INN-Latin], Difenoxina [INN-Spanish], Difenoxin [USAN:INN:BAN], UNII-3ZZ5BJ9F2Q, McN-JR-15403-11, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic Acid; Diphenoxylic Acid; Difenoxin, Motofen (Salt/Mix), DIFENOXIN [INN], 1-(3-Cyan-3,3-diphenylpropyl)-4-phenyl-4-piperidincarbonsaeure, DIFENOXIN [MI], Difenoxin (USAN/INN), DIFENOXIN [USAN], DIFENOXIN [VANDF], 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylic acid, DIFENOXIN [MART.], DIFENOXIN [WHO-DD], SCHEMBL123801, R-15403 (Salt/Mix), GTPL7592, CHEMBL1201321, Difenoxin hydrochloride (Salt/Mix), DB01501, R-15403 [aS hydrochloride] (Salt/Mix), NS00010562, C07871, D03809, SR-01000944433, Q5275251, SR-01000944433-1
Theoretical properties:
molecular_formula: C28H28N2O2
molecular_weight: 424.5 g/mol
exact_mass: 424.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 64.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Difenoxin is a piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has a role as an antidiarrhoeal drug. It is a nitrile, a piperidinemonocarboxylic acid and a tertiary amine.
chebi: A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group.
chembl: DIFENOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Difenoxin (Motofen, R-15403)  is an opioid drug used, often in combination with atropine, to treat diarrhea.  It is the principal metabolite of diphenoxylate.
It was first approved in the US in 1978 and in 1980 in the former West Germany.
Difenoxin crosses the blood brain barrier and induces some euphoria; it is often sold with or administered with atropine to reduce the potential for abuse and overdose.
Compound: 1-Methyl-4-phenylpiperidine-4-carbonitrile
SMILES: N#CC1(c2ccccc2)CCN(C)CC1
InChIKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
Synonyms: 1-Methyl-4-phenylpiperidine-4-carbonitrile, 3627-62-1, 4-Piperidinecarbonitrile, 1-methyl-4-phenyl-, 4-Cyano-1-methyl-4-phenylpiperidine, PETHIDINE INTERMEDIATE A, UNII-EL4L2474TY, EL4L2474TY, 1-Methyl-4-phenyl-4-piperidinecarbonitrile, EINECS 222-847-7, NSC-28344, IDS-NP-002, DTXSID50189814, NSC 28344, 1-METHYL-4-PHENYLISONIPECOTONITRILE, 1-METHYL-4-CYANO-4-PHENYLPIPERIDINE, 4-CYANO-1-METHYL-4-PHENYLPIPERIDINE-, ISONIPECOTONITRILE, 1-METHYL-4-PHENYL-, PETHIDINE-INTERMEDIATE-A, 4-CYANO-1-METHYL-4-PHENYLPIPERIDINE, RefChem:76328, DTXCID10112305, 222-847-7, Prepethidine, CHEMBL495954, 1-Methyl-4-phenyl-4-piperidine carbonitrile, NSC28344, Pethidine impurity 10, Pethidine Impurity 20, 1-Methyl-4-phenyl-piperidine-4-carbonitrile, Pethidine - Intermediate-A, SCHEMBL504355, SCHEMBL1285120, DEA No. 9232, HMS1697N02, BDBM50265405, SBB006419, STK664584, AKOS000643483, NCGC00160427-01, FM133478, ST057745, NS00030010, C22687, Q7178319
Theoretical properties:
molecular_formula: C13H16N2
molecular_weight: 200.28 g/mol
exact_mass: 200.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 27 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: Pethidine intermediate A is a four-phenylpiperidine derivative that is a precursor to the opioid analgesic drug pethidine (meperidine). It is not known to have any analgesic activity in its own right, however other derivatives of pethidine with a 4-cyano group in place of the carboxylate ethyl ester have been found to be active, so pethidine intermediate A might also show opioid effects. It is scheduled by UN Single Convention on Narcotic Drugs. It is a Schedule II Narcotic controlled substance in the United States and has an ACSCN of 9232.  The 2014 annual manufacturing quota was 6 grammes (as an end product, presumably for research use).
Compound: 1-HEPTENE
SMILES: C(=C)CCCCC
InChIKey: ZGEGCLOFRBLKSE-UHFFFAOYSA-N
Synonyms: 1-HEPTENE, Hept-1-ene, HEPTENE, n-Heptene, NSC 74130, HSDB 1078, EINECS 209-767-8, .alpha.-Heptylene, UN2278, UNII-O748KJ11V7, O748KJ11V7, EINECS 246-871-2, NSC-74130, 25339-56-4, 1-HEPTENE [HSDB], 1-C7H14, DTXSID2060466, 25339-56-4(n-Heptene)592-76-7(1-Heptene), alpha-heptylene, Heptenes, nHeptene, 1nHeptene, nHept1ene, Heptene, Isomers, MIXED HEPTENES, RefChem:75869, 2(OR 3)-HEPTENE, MIXED HEPTENE ISOMERS, DTXCID6042573, DTXSID9027865, 246-871-2, 81624-04-6, ZGEGCLOFRBLKSE-UHFFFAOYSA-N, 592-76-7, n-Hept-1-ene, 1-n-Heptene, Heptylene, MFCD00009531, 1-Heptene, analytical standard, 1-Heptene, 97%, 1-Heptene, >=99%, SCHEMBL19377, SCHEMBL22178, SCHEMBL28418, SCHEMBL50704, SCHEMBL160210, SCHEMBL169150, SCHEMBL199802, SCHEMBL1000509, SCHEMBL1453928, SCHEMBL1697365, SCHEMBL4616061, SCHEMBL5552165, SCHEMBL5608805, SCHEMBL7582289, SCHEMBL10637252, SCHEMBL10640140, SCHEMBL14777661, SCHEMBL15202376, SCHEMBL16055785, CHEBI:186747, NSC74130, STR07011, LMFA11000319, SBB059882, AKOS009031489, DB-053357, DB-220759, n-Heptene [UN2278]  [Flammable liquid], H0042, NS00079956, S0337, ST51046147, EN300-19737, D90784, doi:10.14272/ZGEGCLOFRBLKSE-UHFFFAOYSA-N.1, Q15687131, 25339-56-4(n-Heptene); 592-76-7(1-Heptene), 25511-64-2
Theoretical properties:
molecular_formula: C7H14
molecular_weight: 98.19 g/mol
exact_mass: 98.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 200.5 °F at 760 mmHg (USCG, 1999)
melting_point: -182 °F (USCG, 1999)
density: 0.697 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Soluble in ethanol and ether; slightly soluble in carbon tetrachloride
flash_point: 25 °F (USCG, 1999)
vapor_pressure: 59.3 [mmHg]
Descriptions:
pubchem: 1-Heptene is a hydrocarbon.
wikipedia: 1-Heptene is an organic compound with the formula CH2=CH(CH2)4CH3.  It is the terminal "linear" C7 alkene.  A colorless volatile liquid, it is produced as one of myriad products by the Fischer-Tropsch Process.  It is used to prepare 1-octene, a common comonomer. It is classified as higher olefin, or alkene with the formula C7H14.
Four isomers of 1-heptene are known: cis- and trans-2-heptene as well as cis- and trans-3-heptene.
Compound: SCHEMBL671960
SMILES: OC12[C@@]3(C(C=CC1)CC(C2(C)C)CC3)C
InChIKey: OSQSDJNIURJARY-QHNNHONCSA-N
Synonyms: SCHEMBL671960, Q4864634
Theoretical properties:
molecular_formula: C14H22O
molecular_weight: 206.32 g/mol
exact_mass: 206.167065321 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: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3-Allylfentanyl
SMILES: O=C(N(c1ccccc1)[C@H]2[C@H](CN(CCc3ccccc3)CC2)CC=C)CC
InChIKey: BZXKQFFMDLTPJL-LADGPHEKSA-N
Synonyms: 3-Allylfentanyl, DTXSID301002557, RefChem:911118, DTXCID201469245, N-phenyl-N-((3S,4R)-1-(2-phenylethyl)-3-(prop-2-en-1-yl)piperidin-4-yl)propanamide, 82208-84-2, Propanamide, N-phenyl-N-(1-(2-phenylethyl)-3-(2-propenyl)-4-piperidinyl)-, monohydrochloride, cis-, (+/-)-cis-3-Allylfentanyl, 3-Allylfentanyl, cis-(+/-)-, V990X77S2I, 86151-80-6, cis-(+/-)-3-allylfentanyl, UNII-V990X77S2I, Propanamide, N-phenyl-N-((3R,4S)-1-(2-phenylethyl)-3-(2-propen-1-yl)-4-piperidinyl)-, rel-, SCHEMBL15735240, DTXSID001036753, DB09169, PD009131, NS00070004, Q4634109
Theoretical properties:
molecular_formula: C25H32N2O
molecular_weight: 376.5 g/mol
exact_mass: 376.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 28
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Allylfentanyl is an opioid analgesic that is an analogue of fentanyl.
3-Allylfentanyl has effects similar to fentanyl, although it is only 0.13x-0.14x as potent by weight. 
The decreased potency of this analogue caused by the addition of the allyl group makes it somewhat less dangerous than fentanyl itself (ED50(rat) of 80μg/kg vs 11μg/kg for fentanyl), although this is relative. For comparison, carfentanil is at least 20-30x as potent as fentanyl.
Compound: SCHEMBL11463345
SMILES: Oc1cc(ccc1)[C@]2([C@H](CN(C)CC2)C)CCC
InChIKey: RTOHPIRUUAKHOZ-XJKSGUPXSA-N
Synonyms: SCHEMBL11463345
Theoretical properties:
molecular_formula: C16H25NO
molecular_weight: 247.38 g/mol
exact_mass: 247.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Phenaridine
SMILES: O=C(N(c1ccccc1)C2C(CN(CCc3ccccc3)C(C2)C)C)CC
InChIKey: ODPKHHGQKIYCTJ-UHFFFAOYSA-N
Synonyms: Phenaridine, Fenaridine, 2,5-Dimethylfentanyl, 42045-97-6, DTXSID00962230, S07S9928YH, N-(2,5-Dimethyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide, Propanamide, N-(2,5-dimethyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, N-[2,5-dimethyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide, N-(2,5-DIMETHYL-1-(2-PHENYLETHYL)PIPERIDIN-4-YL)-N-PHENYLPROPANAMIDE, RefChem:926612, DTXCID501390041, phenaridine, (2alpha, 4beta, 5beta)-, phenaridine, (2alpha, 4alpha, 5beta)-, phenaridine, (2alpha, 4alpha, 5alpha)-, Phenadrine, NIOSH/UE5040000, UE50400000, N-(2,5-Dimethyl-1-phenethyl-4-piperidyl)propionanilide, Propionanilide, N-(2,5-dimethyl-1-phenethyl-4-piperidyl)-, UNII-S07S9928YH, SCHEMBL636293, 1-(2-phenethyl)-2,5-dimethyl-4-aminopropionylpiperidine citrate, DB09178, Q7181330
Theoretical properties:
molecular_formula: C24H32N2O
molecular_weight: 364.5 g/mol
exact_mass: 364.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Phenaridine (2,5-dimethylfentanyl) is an opioid analgesic that is an analogue of fentanyl. It was developed in  1972, and is used for surgical anasthesia. 
Phenaridine has similar effects to fentanyl. It is slightly less potent than fentanyl in rats. Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Irresponsible use of fentanyl analogues administrated in several times larger doses than recommended, have ended up in a death of hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.