JAZL/ChemGist-CHON huggingface dataset:
Compound: SCHEMBL15734894
SMILES: O=C1[C@@H]2Oc3c(OC)ccc4c3[C@]25[C@H](C(N(CC6CC6)CC5)C4)[C@H](C1)CC
InChIKey: JMPUQJQXECRLKY-MNABOLNXSA-N
Synonyms: SCHEMBL15734894, NS00122575
Theoretical properties:
molecular_formula: C23H29NO3
molecular_weight: 367.5 g/mol
exact_mass: 367.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1-Benzylisoquinoline
SMILES: n1c(c2c(cccc2)cc1)Cc3ccccc3
InChIKey: IZTUINVRJSCOIR-UHFFFAOYSA-N
Synonyms: 1-Benzylisoquinoline, Isoquinoline, 1-benzyl-, Isoquinoline, 1-(phenylmethyl)-, DTXSID90219124, RefChem:75010, DTXCID10141615, IZTUINVRJSCOIR-UHFFFAOYSA-N, 6907-59-1, UF5CSU3HA6, 1-(PHENYLMETHYL)ISOQUINOLINE, 1-benzyl-isoquinoline, UNII-UF5CSU3HA6, SCHEMBL232662, SCHEMBL27514654, SCHEMBL27514656, SCHEMBL29373118, AKOS015919234, Q1770428, 1-Benzylisoquinoline, Isoquinoline, 1-benzyl-, Isoquinoline, 1-(phenylmethyl)-, CID23345, 1-(PHENYLMETHYL)ISOQUINOLINE, ZINC13208960, S08-0123, 6907-59-1
Theoretical properties:
molecular_formula: C16H13N
molecular_weight: 219.28 g/mol
exact_mass: 219.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Substitution of the heterocycle isoquinoline at the C1 position by a benzyl group provides 1‑benzylisoquinoline, the most widely examined of the numerous benzylisoquinoline structural isomers. The 1-benzylisoquinoline moiety can be identified within numerous compounds of pharmaceutical interest, such as moxaverine; but most notably it is found within the structures of a wide variety of plant natural products, collectively referred to as benzylisoquinoline alkaloids. This class is exemplified in part by the following compounds: papaverine, noscapine, codeine, morphine, apomorphine, berberine, tubocurarine.
Compound: Oxatriquinane
SMILES: [O+]12[C@H]3CC[C@@H]1CC[C@@H]2CC3
InChIKey: BVKXDOLLNZJDKZ-AYMMMOKOSA-N
Synonyms: Oxatriquinane, 1056549-35-9, 7H9V7B36FY, SCHEMBL29446264, DTXSID301027147, Q7115118, (2aalpha,4aalpha,6aalpha)-Octahydro-1H-6b-oxoniacyclopenta[cd]pentalene, 1H-6b-Oxoniacyclopenta[cd]pentalene, octahydro-, (2aalpha,4aalpha,6aalpha)-
Theoretical properties:
molecular_formula: C9H15O+
molecular_weight: 139.21 g/mol
exact_mass: 139.112290098 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oxatriquinane (oxoniaperhydrotriquinacene[1]) is an alkyl oxonium ion with formula (CH2CH2CH)3O+.  It has a cyclononane backbone, with a tricoordinated oxygen connected to carbon 1, 4, and 7, forming three fused pentagonal rings. In contrast to most trialkyloxonium ions, oxatriquinane hydrolyzes slowly.
Compound: Oxatriquinacene
SMILES: [O+]12[C@H]3C=C[C@@H]1C=C[C@@H]2C=C3
InChIKey: YQBOZXASCNTXGC-AYMMMOKOSA-N
Synonyms: Oxatriquinacene, SCHEMBL29446265, DTXSID001027148, 1056450-16-8
Theoretical properties:
molecular_formula: C9H9O+
molecular_weight: 133.17 g/mol
exact_mass: 133.065339906 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oxatriquinacene is an organic cation with formula C9H9O+.  It is an oxonium ion, with a tricoordinated oxygen atom with +1 charge connected to carbons 1,4, and 7 of a cyclononatriene ring, forming three fused pentagonal cycles. The compound may possess weak tris-homoaromatic character.
Oxatriquinacene has remarkable stability compared to other oxonium cations, although not as extreme as that of the similar oxatriquinane.  It reacts with water, but can be dissolved in acetonitrile.  It is of interest as a possible precursor to oxaacepentalene, a hypothetical neutral aromatic species.
Oxatriquinacene was obtained in 2008 by Mascal and coworkers, through a variant of the synthesis that led them to oxatriquinane.
Compound: 9H-Fluoren-9-ol
SMILES: OC1c2c(cccc2)-c3c1cccc3
InChIKey: AFMVESZOYKHDBJ-UHFFFAOYSA-N
Synonyms: 9H-Fluoren-9-ol, 9-Hydroxyfluorene, 1689-64-1, 9-Fluorenol, Fluoren-9-ol, Fluorenol, Diphenylene carbinol, BV0Q72R613, NSC-5320, DTXSID4052683, CHEBI:16904, RefChem:549403, DTXCID8031281, 216-879-0, 9-Hydroxy fluorene, MFCD00001135, CHEMBL571548, 9-Hydroxy-9H-fluorene, 9-FLUORENYL ALCOHOL, UNII-BV0Q72R613, NSC 5320, EINECS 216-879-0, 9H-Fluorene-9-ol, fluorene, 9-hydroxy-, 9-Fluorenol (Standard), 9-Hydroxyfluorene, 96%, bmse000564, SCHEMBL58473, BIDD:ER0390, SCHEMBL216862, orb1298761, SCHEMBL2797818, SCHEMBL7840975, SCHEMBL9620670, SCHEMBL29376368, SCHEMBL29884836, AFMVESZOYKHDBJ-UHFFFAOYSA-, NSC5320, HY-W016388R, MSK15477, BDBM50303916, EBC-03995, SBB007717, ZINC00968252, AKOS000120836, AC-4876, CS-W017104, DS-5094, FH34727, HY-W016388, SY049604, DB-050489, F0229, NS00025546, ST50825187, EN300-20827, C06711, F14877, F008846, Q5462806, F1921-2328, Z104483208, InChI=1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
Theoretical properties:
molecular_formula: C13H10O
molecular_weight: 182.22 g/mol
exact_mass: 182.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fluoren-9-ol is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol.
chebi: A member of the class of  hydroxyfluorenes that is 9<em>H</em>-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fluorenol, also known as hydrafinil, is an alcohol derivative of fluorene. In the most significant isomer, fluoren-9-ol or 9-hydroxyfluorene, the hydroxy group is located on the bridging carbon between the two benzene rings. Hydroxyfluorene can be converted to fluorenone by oxidants. It is a white-cream colored solid at room temperature.
Compound: 89592-45-0
SMILES: O=C(OCC)c1ncc2[nH]c3c(c2c1C)c(OC(C)C)ccc3
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Synonyms: 89592-45-0, ZK-93426, ZK 93426, S8EEB2VSB3, Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate, ZK 93 426, 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 4-methyl-5-(1-methylethoxy)-, ethyl ester, 9H-Pyrido[3,4-b]indole-3-carboxylic acid, 4-methyl-5-(1-methylethoxy)-, ethyl ester, Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate, RefChem:921276, ZK93426, CHEMBL1271047, 5-Isopropoxy-4-methyl-beta-carboline-3-carboxylic acid ethyl ester, ethyl 5-isopropoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate, ethyl 4-methyl-5-(propan-2-yloxy)-9H-pyrido[3,4-b]indole-3-carboxylate, ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate, 9H-Pyrido[3,4-b]indole-3-carboxylicacid, 4-methyl-5-(1-methylethoxy)-, ethyl ester, UNII-S8EEB2VSB3, SCHEMBL195334, GTPL4347, CHEBI:93201, DTXSID401008889, BDBM50329658, AKOS040749850, NCGC00161396-01, MS-33397, BRD-K68392338-003-01-2, BRD-K68392338-003-02-0, Q10861098, ethyl 5-isopropoxy-4-methyl-beta-carboline-3-carboxylate, Ethyl 4-methyl-5-[(propan-2-yl)oxy]-9H-pyrido[3,4-b]indole-3-carboxylate
Theoretical properties:
molecular_formula: C18H20N2O3
molecular_weight: 312.4 g/mol
exact_mass: 312.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 64.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester is a member of beta-carbolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ZK-93426 (ethyl-5-isopropoxy-4-methyl-β-carboline-3-carboxylate) is a drug from the β-carboline family. It acts as a weak partial inverse agonist of benzodiazepine receptors, meaning that it causes the opposite effects to the benzodiazepine class of drugs and has anxiogenic properties, although unlike most benzodiazepine antagonists it is not a convulsant and actually has weak anticonvulsant effects. In human tests it produced alertness, restlessness and feelings of apprehension, and reversed the effect of the benzodiazepine lormetazepam. It was also shown to produce nootropic effects and increased release of acetylcholine.
Compound: ETHYL GALLATE
SMILES: O=C(OCC)c1cc(O)c(O)c(c1)O
InChIKey: VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Synonyms: ETHYL GALLATE, 831-61-8, Ethyl 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, ethyl ester, 235I6UDD3L, NSC-402626, DTXSID2061195, CHEBI:87247, RefChem:138933, DTXCID5048348, 212-608-5, Gallic acid ethyl ester, Phyllemblin, Ethylgallate, Nipagallin A, Progallin A, Nipa No. 48, Gallic acid, ethyl ester, NIPA 48, 3,4,5-Trihydroxybenzoic acid ethyl ester, Ethylester kyseliny gallove, MFCD00016430, NSC 402626, CHEMBL453196, NSC402626, Ethyl-3,4,5-trihydroxybenzoate, Ethylester kyseliny gallove [Czech], EINECS 212-608-5, BRN 2116014, UNII-235I6UDD3L, gallate ethyl ester, Gallic acid-ethyl ester, Ethyl gallate (Standard), Ethyl Gallate(Ethyl 3,4,5-Trihydroxybenzoate), SCHEMBL39599, Ethyl 3,5-trihydroxybenzoate, Ethyl-3,5-trihydroxybenzoate, ETHYL GALLATE [MART.], orb1303837, orb3140375, RARECHEM AL BI 0070, HY-N0525R, MSK2320, HMS5084P16, HY-N0525, BDBM50244948, s5550, SBB060353, STL303724, AKOS015838687, 3,5-Trihydroxybenzoic acid ethyl ester, CCG-266568, EBC-151101, FE39365, AC-11363, AC-34482, DS-17928, E313, ST098712, SY033133, 3,4,5-Trihydroxy-benzoic acid ethyl ester, Benzoic acid,4,5-trihydroxy-, ethyl ester, DB-056687, CS-0009060, E0854, G0016, NS00020124, Ethyl gallate, antioxidant, >=96.0% (HPLC), EN300-8620672, Q4532976, F1905-7042, Z1255434814, 6359F896-3057-40AA-81CD-5734DCE29C20, Benzoic acid, 3,4,5-trihydroxy-, ethyl ester;Ethyl 3,4,5-trihydroxybenzoate;Gallic acid, ethyl ester
Theoretical properties:
molecular_formula: C9H10O5
molecular_weight: 198.17 g/mol
exact_mass: 198.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 160 - 162 °C
Descriptions:
pubchem: Ethyl gallate is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.
chebi: A gallate ester obtained by the formal condensation of gallic acid with ethanol.
chembl: ETHYLGALLATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl gallate is a food additive with E number E313.  It is the ethyl ester of gallic acid. Ethyl gallate is added to food as an antioxidant.
Though found naturally in a variety of plant sources including walnuts Terminalia myriocarpa or chebulic myrobolan (Terminalia chebula), ethyl gallate is produced from gallic acid and ethanol. It can be found in wine.
Compound: Pyocyanin
SMILES: O=c1c-2nc3c(cccc3)n(c2ccc1)C
InChIKey: YNCMLFHHXWETLD-UHFFFAOYSA-N
Synonyms: Pyocyanin, PYOCYANINE, 85-66-5, Sanasin, Sanazin, 5-methylphenazin-1(5H)-one, 5-methylphenazin-5-ium-1-olate, 1(5H)-Phenazinone, 5-methyl-, DTXSID9041108, 9OQM399341, NSC-400612, RefChem:870393, DTXCID7021108, 1-hydroxy-5-methylphenazin-5-ium, CHEBI:8653, 5-methylphenazin-1-one, Pyrocyanine, 5-Methyl-1(5H)-phenazinone, C13H10N2O, 5-methyl-1,5-dihydrophenazin-1-one, Pyocyanin; Pyocyanine; Sanasin, Pyocyanin (Technical Grade), Pyocyanine (VAN), Antibiotic 4738-B, Cyanomycin, UNII-9OQM399341, YNCMLFHHXWETLD-UHFFFAOYSA-N, NSC 400612, Pyocyanin assay reagent, 1(5H)-Phenazinone, 5-methyl- (VAN), PYOCYANINE [MI], SCHEMBL689070, CHEMBL2289232, NIOSH/SG1643000, SCHEMBL19996638, SCHEMBL29350191, 5-methyl-phenazin-5-ium-1-olate, GLXC-10429, HMS3650O18, Phenazinium, hydroxide, inner salt, EBC-06668, EX-A10335, HB8268, MFCD01794662, NSC400612, AKOS003625584, 5-Methyl-1-hydroxyphenazinium inner salt, NCGC00344052-02, Pyocyanin; Pyrocyanine; Sanasin; Sanazin, AS-82218, DA-67032, phenazine, 1,5-dihydro-5-methyl-1-oxo-, HY-111278, CS-0034807, SG16430000, Phenazinium, 5-methyl-1-hydroxy-, inner salt, 4738-B, G78459, EN300-7471116, Q410503, SR-01000946315, SR-01000946315-1, Phenazinium, 1-hydroxy-5-methyl-, hydroxide, inner salt, Pyocyanin, from Pseudomonas aeruginosa, >=98% (HPLC)
Theoretical properties:
molecular_formula: C13H10N2O
molecular_weight: 210.23 g/mol
exact_mass: 210.079312947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by <em>Pseudomonas aeruginosa</em>.
chembl: PYOCYANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyocyanin (PCN−) is one of the many toxic compounds produced and secreted by the Gram negative bacterium Pseudomonas aeruginosa. Pyocyanin is a blue secondary metabolite, turning red below pH 4.9, with the ability to oxidise and reduce other molecules and therefore kill microbes competing against P. aeruginosa as well as mammalian cells of the lungs which P. aeruginosa has infected during cystic fibrosis. Since pyocyanin is a zwitterion at blood pH, it is easily able to cross the cell membrane. There are three different states in which pyocyanin can exist: oxidized (blue), monovalently reduced (colourless) or divalently reduced (red). Mitochondria play an important role in the cycling of pyocyanin between its redox states. Due to its redox-active properties, pyocyanin generates reactive oxygen species.
SMILES: OCCC(CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C
InChIKey: BNAIICFZMLQZKW-CYAIWNQHSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: RIPAZEPAM
SMILES: O=C1Nc2c(n(CC)nc2C)C(=NC1)c3ccccc3
InChIKey: YFHYNLHGFKXAIQ-UHFFFAOYSA-N
Synonyms: RIPAZEPAM, 26308-28-1, Pyrazapon, Ripazepamum, CI-683, Cl-683, 92000WH9C9, DTXSID1021245, 1-Ethyl-4,6-dihydro-3-methyl-8-phenylpyrazolo(4,3-e)(1,4)diazepin-5(1H)-one, Pyrazolo(4,3-e)(1,4)diazepin-5(1H)-one, 1-ethyl-4,6-dihydro-3-methyl-8-phenyl-, 1-Ethyl-4,6-dihydro-3-methyl-8-phenylpyrazolo(4,3-e)(1,4)diazepin-5(lH)-one, 1-Ethyl-4,6-dihydro-3-methyl-8-phenylpyrazolo[4,3-E][1,4]diazepin-5(1H)-one, RefChem:883650, DTXCID701245, CI-683;Pyrazapon., 1-Ethyl-1,4,5,6-tetrahydro-3-methyl-8-phenylpyrazolo(4,3-e)(1,4)diazepin-5-on, 1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one, 1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5(1H)-one, Ripazepam [USAN:INN], Ripazepamum [INN-Latin], CCRIS 552, BRN 0819726, UNII-92000WH9C9, RIPAZEPAM [INN], Ripazepam (USAN/INN), RIPAZEPAM [IARC], RIPAZEPAM [USAN], SCHEMBL636179, CHEMBL159298, orb1699522, CHEBI:82529, AKOS040749299, Pyrazolo(4,3-e)(1,4)diazepin-5(1H)-one, 4,6-dihydro-1-ethyl-3-methyl-8-phenyl-, DA-67216, HY-118657, CS-0067700, NS00126894, C19518, D05733, Q7335571, BRD-K57427145-001-01-6
Theoretical properties:
molecular_formula: C15H16N4O
molecular_weight: 268.31 g/mol
exact_mass: 268.13241115 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 59.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ripazepam is a member of benzenes.
chembl: RIPAZEPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ripazepam is a pyrazolodiazepinone derivative structurally related to certain benzodiazepine drugs, especially zolazepam. It has anxiolytic effects.
SMILES: O=C(N([C@@H](C(=O)N([C@@H](C(=O)NC)Cc1ccccc1)C)Cc2cc3c(cccc3)cc2)C)/C=C/CC(N)(C)C
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TABIMORELIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: HEPTADECANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCC
InChIKey: KEMQGTRYUADPNZ-UHFFFAOYSA-N
Synonyms: HEPTADECANOIC ACID, 506-12-7, Margaric acid, n-Heptadecanoic acid, Margarinic acid, n-Heptadecylic acid, n-Heptadecoic acid, Heptadecylic acid, C17:0, V987Y9OZ8L, DTXSID5021596, NSC-3743, CHEBI:32365, fatty acid 17:0, RefChem:922841, DTXCID201596, 208-027-1, MFCD00002751, Normal-heptadecanoic acid, 63399-94-0, NSC 3743, EINECS 208-027-1, BRN 1781004, UNII-V987Y9OZ8L, Margarinsaeure, margaroic acid, Daturinic acid, Daturic acid, heptadecoic acid, AI3-36481, eptadecanoic acid, Heptadecanoic acic, X90, Normal-heptadecanoate, heptadecans&#xe4;ure, Lead(2+) heptadecanoate, Heptadecanoic acid, 98%, DSSTox_CID_1596, MARGARIC ACID [MI], SCHEMBL5941, DSSTox_RID_78651, DSSTox_GSID_28306, Heptadecanoic acid, >=98%, 4-02-00-01193 (Beilstein Handbook Reference), WLN: QV16, SCHEMBL250323, SCHEMBL450491, orb1302463, orb3025480, SCHEMBL1276040, SCHEMBL9615666, CH3-[CH2]15-COOH, CHEMBL1172910, FA 17:0a, SCHEMBL10610041, SCHEMBL28742630, SCHEMBL28742632, SCHEMBL28742732, SCHEMBL28742833, SCHEMBL28824176, MSK1715, NSC3743, EINECS 264-123-3, Tox21_202550, BBL013181, EBC-04214, LMFA01010017, s3336, SBB060275, STL163960, AKOS005716689, CS-W004284, FA 17:0, FH63213, HY-W004284, NSC 122836, NCGC00260099-01, AS-57021, BP-27918, BP-30092, SY010570, CAS-67701-03-5, H0019, NS00019727, ST51046494, EN300-19173, H10748, F240381, Q902204, 8EBAABCC-09B2-43FB-945D-A70E5905BFBE, Z104473032, Margaric Acid; n-heptadecanoic acid; C17:0 Heptadecylic acid; NSC 3743
Theoretical properties:
molecular_formula: C17H34O2
molecular_weight: 270.5 g/mol
exact_mass: 270.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 15
heavy_atom_count: 19
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 363.00 to 364.00 °C. @ 760.00 mm Hg
melting_point: 61.3 °C
solubility: 4.2 mg/L @ 25 °C (exp)
Descriptions:
pubchem: Heptadecanoic acid is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.
chebi: A C<small><sub>17</sub></small> saturated fatty acid and trace component of fats in ruminants.
chembl: HEPTADECANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Margaric acid, or heptadecanoic acid, is a saturated fatty acid. Its molecular formula is CH3(CH2)15CO2H. Classified as an odd-chain fatty acid, it occurs as a trace component of the fat and milkfat of ruminants. Salts and esters of margaric acid are called heptadecanoates.
Its name is derived from the Ancient Greek μάργαρος (márgar(on)), meaning "pearl(y)", due to its appearance.  The name is, in turn, the root of "margarine".
Compound: 217461-40-0
SMILES: O=c1n(c2ccccc2n1CC)C3C(CN(CC4CCCCCCC4)CC3)CO
InChIKey: MBGVUMXBUGIIBQ-UHFFFAOYSA-N
Synonyms: 217461-40-0, (+/-)-J 113397, SCHEMBL4920647, SCHEMBL29623055, GKA64045, L000323
Theoretical properties:
molecular_formula: C24H37N3O2
molecular_weight: 399.6 g/mol
exact_mass: 399.28857743 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 47 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: J-113,397 is an opioid drug which was the first compound found to be a highly selective antagonist for the nociceptin receptor, also known as the ORL-1 receptor. It is several hundred times selective for the ORL-1 receptor over other opioid receptors, and its effects in animals include preventing the development of tolerance to morphine, the prevention of hyperalgesia induced by intracerebroventricular administration of nociceptin (orphanin FQ), as well as the stimulation of dopamine release in the striatum, which increases the rewarding effects of cocaine, but may have clinical application in the treatment of Parkinson's disease.
Compound: Spectrum2_000027
SMILES: O=C1C=CC(=C[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@](C3)(O)C)C)[C@@H]([C@H]2O)N(C)C)C)C)O)CC)CO[C@@H]4O[C@@H]([C@@H](O)[C@H]([C@H]4OC)OC)C)C
InChIKey: WBPYTXDJUQJLPQ-GSDFIKGFSA-N
Synonyms: Spectrum2_000027, Spectrum3_001948, SPBio_000093, SCHEMBL16931534, KBio3_002837
Theoretical properties:
molecular_formula: C46H77NO17
molecular_weight: 916.1 g/mol
exact_mass: 915.51914999 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 13
heavy_atom_count: 64
topological_polar_surface_area: 239 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: D.H.O. 180
SMILES: O=C1N2C(C3(OC(C(N3C1C(C)C)=O)(NC(=O)C4CN(C5Cc6c[nH]c7c6c(C5C4)ccc7)C)C(C)C)O)CCC2
InChIKey: SEALOBQTUQIVGU-UHFFFAOYSA-N
Synonyms: D.H.O. 180, BDBM81460, SEALOBQTUQIVGU-UHFFFAOYSA-N, CAS_168871, NSC_168871, Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'.alpha.,10.alpha.)-
Theoretical properties:
molecular_formula: C31H41N5O5
molecular_weight: 563.7 g/mol
exact_mass: 563.31076943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 41
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: Ergocornine in which a single bond replaces the double bond between positions 9 and 10.
wikipedia: The Cessna 180 Skywagon is a four- or six-seat, fixed conventional gear general aviation airplane which was produced between 1953 and 1981. Though the design is no longer in production, many of these aircraft are still in use as personal aircraft and in utility roles such as bush flying.