JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-AMINOBENZOIC ACID
SMILES: O=C(O)c1cc(N)ccc1
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
Synonyms: 3-AMINOBENZOIC ACID, 99-05-8, m-Aminobenzoic acid, m-Carboxyaniline, Benzoic acid, 3-amino-, 3-Carboxyaniline, MABA, G2X3B3O37U, NSC-15012, DTXSID3059183, CHEBI:42682, meta-aminobenzoic acid, RefChem:92961, DTXCID8049092, 202-724-4, Benzoic acid, m-amino-, Aniline-3-carboxylic acid, MFCD00007795, Mesalazine EP Impurity D, m-Aminobenzoesaeure, 3-Aminobenzoesaeure, MLS000069458, CHEMBL307782, SMR000059135, 3-Aminobenzoic acid, 98%, GAB, EINECS 202-724-4, NSC 15012, BRN 0471603, UNII-G2X3B3O37U, M-Amonibenzoate, 3-Aminobenzoic Acid; Mesalazine Imp. D (EP); Mesalazine Impurity D, AI3-04707, Imidogen,  (3-carboxyphenyl)-, m-aninobenzoic acid, GBC, M-Amonibenzoic acid, m-amino benzoic acid, 3-amino benzoic acid, Aniline-3-carboxylate, 143450-90-2, 3-Amino-Benzoic Acid, 3-anilinecarboxylic acid, Opera_ID_150, aminobenzenecarboxylic acid, WLN: ZR CVQ, Oprea1_172994, SCHEMBL27648, 4-14-00-01092 (Beilstein Handbook Reference), MLS001076476, AMINOBENZOIC ACID, M-, SCHEMBL343598, SCHEMBL444146, SCHEMBL445788, SCHEMBL446859, orb3029235, orb3139200, SCHEMBL3045441, SCHEMBL6634022, SCHEMBL29367812, M-AMINOBENZOIC ACID [MI], MSK2374, PDK0420, HMS2236H06, HMS3369J18, NSC15012, STR00672, BBL037339, BDBM50226518, EBC-48142, SBB028148, STK301688, AKOS000119015, CS-W019987, DB02054, FA07680, NCGC00018151-01, NCGC00018151-02, NCGC00018151-03, SY001800, DB-022255, MESALAZINE IMPURITY D [EP IMPURITY], A0268, NS00014560, ST45061462, EN300-18376, D70484, F078487, Q223045, 3-Aminobenzoic Acid(Discontinued,See C4X-132434), 3-Aminobenzoic acid, Vetec(TM) reagent grade, 98%, Z57127542, F2191-0235, 3-Aminobenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material, InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10
Theoretical properties:
molecular_formula: C7H7NO2
molecular_weight: 137.14 g/mol
exact_mass: 137.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 173 °C
solubility: 5.9 mg/mL at 15 °C
vapor_pressure: 0.000278 [mmHg]
Descriptions:
pubchem: 3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
chebi: An aminobenzoic acid carrying an amino group at position 3.
chembl: 3-AMINOBENZOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Aminobenzoic acid (also known as para-aminobenzoic acid or PABA because the two functional groups are attached to the benzene ring across from one another in the para position) is an organic compound with the formula H2NC6H4CO2H.  PABA is a white crystalline solid, although commercial samples can appear gray.  It is slightly soluble in water.  It consists of a benzene ring substituted with amino and carboxyl groups.  The compound occurs extensively in the natural world.
Compound: 630116-49-3
SMILES: O=C(Nc1cc(ccc1)C)CN2CCC(c3ncccc3)CC2
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Synonyms: 630116-49-3, A-412997, N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide, A412997, 1-Piperidineacetamide, N-(3-methylphenyl)-4-(2-pyridinyl)-, RWL9H93ARB, CHEMBL375596, UNII-RWL9H93ARB, A-412,997, GTPL3301, SCHEMBL4010266, DTXSID70212234, N-(3-methylphenyl)-4-(2-pyridinyl)-1-Piperidineacetamide, 2-(4-(Pyridin-2-yl)piperidin-1-yl)-N-m-tolylacetamide hcl, EX-A8221, BDBM50200037, AKOS040744416, NCGC00370711-04, DB-073239, HY-129103, CS-0103596, Q4646874, N-(3-METHYLPHENYL)-2-[4-(PYRIDIN-2-YL)PIPERIDIN-1-YL]ACETAMIDE, 2-(3'',4'',-5'',6''-tetrahydro-2''H-[2,4''-bipyridine]-1''-yl)-N-(m-tolyl)acetamide
Theoretical properties:
molecular_formula: C19H23N3O
molecular_weight: 309.4 g/mol
exact_mass: 309.184112366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 45.2 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: A-412,997 is a drug which acts as a dopamine agonist that is used in scientific research. It is the first drug developed that is a highly selective agonist for the D4 subtype, with significantly improved selectivity over older D4-preferring compounds such as PD-168,077 and CP-226,269. In animal tests it improved cognitive performance in rats to a similar extent as methylphenidate, but without producing place preference or other signs of abuse liability. Also unlike other dopamine agonists, selective D4 agonists do not cause side effects such as sedation and nausea, and so might have advantages over older dopamine agonist drugs.
Compound: 57559-68-9
SMILES: Oc1c2-c3c4c(ccc3)CCN(C4Cc2ccc1O)CCC
InChIKey: BTGAJCKRXPNBFI-UHFFFAOYSA-N
Synonyms: 57559-68-9, AZ9L8ZYZ3A, (+-)-N-Propylnorapomorphine, 10,11-Dihydroxy-6-propylnoraporphine, (+-)-N-n-Propylnorapomorphine, UNII-AZ9L8ZYZ3A, 4H-Dibenzo(de,g)quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-propyl-, 6-Propyl- 5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-10,11-diol, 6-Propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol, 4H-Dibenzo(de,g)quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-propyl-, (+-)-, GTPL934, SCHEMBL249729, (A+/-)-N-Propylnorapomorphine, SCHEMBL29447877, DTXSID001311565, PDSP1_000787, PDSP2_000775, PROPYLNORAPOMORPHINE, (+/-)-, (+/-)-N-N-PROPYLNORAPOMORPHINE, NCGC00162153-01, NCGC00162153-02, NS00015459, L000005, Q27088032
Theoretical properties:
molecular_formula: C19H21NO2
molecular_weight: 295.4 g/mol
exact_mass: 295.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-n-Propylnorapomorphine (NPA) is an aporphine derivative dopamine agonist closely related to apomorphine. In rodents it has been shown to produce hyperactivity, stereotypy, hypothermia, antinociception, and penile erection, among other effects. Notably, its effects on locomotion are biphasic, with low doses producing inhibition and catalepsy and high doses resulting in enhancement of activity. This is likely due to preferential activation of D2/D3 autoreceptors versus postsynaptic receptors, the latter of which overcomes the former to increase postsynaptic dopaminergic signaling only with high doses.
Compound: Endeavor
SMILES: O=C1N2C(C(=O)OC(C(CC3CC(OC)C(n4nnnc4)CC3)C)CC(=O)C(C=C(C(O)C(OC)C(=O)C(C)CC(C=CC=CC=C(C(CC5OC(C1=O)(O)C(CC5)C)OC)C)C)C)C)CCCC2
InChIKey: CGTADGCBEXYWNE-UHFFFAOYSA-N
Synonyms: Endeavor
Theoretical properties:
molecular_formula: C52H79N5O12
molecular_weight: 966.2 g/mol
exact_mass: 965.57252297 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 7
heavy_atom_count: 69
topological_polar_surface_area: 219 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Endeavour or endeavor may refer to:
Compound: Allene
SMILES: C(=C)=C
InChIKey: IYABWNGZIDDRAK-UHFFFAOYSA-N
Synonyms: Allene, 1,2-Propadiene, PROPADIENE, 463-49-0, Dimethylenemethane, Sym-allylene, 4AV0LZ8QKB, DTXSID1029178, CHEBI:37601, RefChem:868638, DTXCID409178, 207-335-3, Propa-1,2-diene, Propadiene-d4, MFCD00008566, CH2=C=CH2, 60731-10-4, 12075-35-3, HSDB 5135, EINECS 207-335-3, UNII-4AV0LZ8QKB, UN2200, Propadiene, inhibited, Allene, >=95%, PROPADIENE [HSDB], SCHEMBL37417, UN 2200 (Salt/Mix), SCHEMBL115831, CHEMBL116960, SCHEMBL1225170, SCHEMBL1417803, SCHEMBL4215995, SCHEMBL5683108, 1,2-Propadiene-1,3-diylidene, DTXSID801027035, AKOS006221642, InChI=1/C3H4/c1-3-2/h1-2H, NS00044115, P2846, P2847, P2848, Propadiene, inhibited [UN2200]  [Flammable gas], Q422942, Allene (ca. 3.5% in Toluene, ca. 0.7 mol/L), Allene (ca. 2% in Tetrahydrofuran, ca. 0.4 mol/L), Allene (ca. 2% in N,N-Dimethylformamide, ca. 0.4 mol/L)
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: GAS
color: GAS
boiling_point: -34.5 °C @ 760 MM HG
melting_point: -136 °C
density: 1.787
solubility: INSOL IN WATER; SOL IN BENZENE, PETROLEUM ETHER
vapor_pressure: 5430.0 [mmHg]
Descriptions:
pubchem: Allene is a member of allenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In organic chemistry, allenes are organic compounds in which one carbon atom has double bonds with each of its two adjacent carbon atoms (R2C=C=CR2, where R is H or some organyl group). Allenes are classified as cumulated dienes. The parent compound of this class is propadiene (H2C=C=CH2), which is itself also called allene. A group of the structure R2C=C=CR− is called allenyl, while a substituent attached to an allene is referred to as an allenic substituent (R is H or some alkyl group). In analogy to allylic and propargylic, a substituent attached to a saturated carbon α (i.e., directly adjacent) to an allene is referred to as an allenylic substituent.  While allenes have two consecutive ('cumulated') double bonds, compounds with three or more cumulated double bonds are called cumulenes.
Compound: 2,3-DIMETHYLBUTANE
SMILES: C(C(C)C)(C)C
InChIKey: ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
Synonyms: 2,3-DIMETHYLBUTANE, Diisopropyl, 79-29-8, Biisopropyl, Butane, 2,3-dimethyl-, 1,1,2,2-Tetramethylethane, DTXSID9025112, 68ISQ7A432, NSC-24837, DTXCID805112, CHEBI:141560, RefChem:81853, 201-193-6, MFCD00008925, (CH3)2CHCH(CH3)2, HSDB 76, CCRIS 6020, EINECS 201-193-6, NSC 24837, UN2457, diisopropyl-, UNII-68ISQ7A432, 2,3-dimethyl-butane, SCHEMBL2877, SCHEMBL7618, 23DMB, SCHEMBL23671, SCHEMBL82506, 2,3-Dimethylbutane, 98%, SCHEMBL218319, SCHEMBL333878, SCHEMBL732622, DIMETHYLBUTANE, 2,3-, SCHEMBL1023591, SCHEMBL1193008, SCHEMBL1193514, SCHEMBL5567728, CHEMBL1344453, SCHEMBL10474909, SCHEMBL27858285, WLN: 1Y1&Y1&1, 2,3-DIMETHYLBUTANE [HSDB], NSC24837, Tox21_200674, AKOS009155334, UN 2457, 2,3-Dimethylbutane, analytical standard, CAS-79-29-8, NCGC00091767-01, NCGC00091767-02, NCGC00258228-01, D0690, NS00008608, Q209178, 2,3-Dimethylbutane [UN2457]  [Flammable liquid], InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H, ASTM Method D5191 Vapor Pressure - 51.1kPa (7.41 psi)
Theoretical properties:
molecular_formula: C6H14
molecular_weight: 86.18 g/mol
exact_mass: 86.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 136.4 °F at 760 mmHg (NTP, 1992)
melting_point: -199.3 °F (NTP, 1992)
density: 0.6616 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 74.3 °F (NTP, 1992)
flash_point: -20 °F (NTP, 1992)
vapor_pressure: 200 mmHg at 70 °F ; 400 mmHg at 102 °F (NTP, 1992)
Descriptions:
pubchem: 2,3-dimethylbutane is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is a volatile organic compound and an alkane. It derives from a hydride of a butane.
chebi: An alkane that is butane substituted by a methyl group at positions 2 and 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,3-Dimethylbutane is an isomer of hexane.  It has the chemical formula (CH3)2CHCH(CH3)2. It is a colorless liquid which boils at 57.9 °C.
Compound: 3,4-Dihydroxymandelic acid
SMILES: O=C(O)C(O)c1cc(O)c(O)cc1
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
Synonyms: 3,4-Dihydroxymandelic acid, 775-01-9, 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid, DOMA, Mandelic acid, 3,4-dihydroxy-, WDP6VCX5T6, DTXSID30862411, CHEBI:27637, DHMA, RefChem:905495, DTXCID50811183, (+-)-3,4-Dihydroxymandelic acid, 212-269-3, dl-3,4-Dihydroxymandelic acid, 14883-87-5, Dihydroxymandelic acid, rac 3,4-Dihydroxymandelic Acid, 3,4-Dihydroxymandelate, 3,4-dihydroxyphenylglycolic acid, D,L-3,4-Dihydroxymandelic Acid, Benzeneacetic acid, alpha,3,4-trihydroxy-, (+/-)-3,4-Dihydroxymandelic acid, (3,4-Dihydroxyphenyl)(hydroxy)acetic acid, DL -3,4-Dihydroxymandelic acid, 3,4 Dihydroxymandelate, MFCD00004231, 3,4 Dihydroxymandelic Acid, Benzeneacetic acid, .alpha.,3,4-trihydroxy-, (3,4-Dihydroxyphenyl)glycolic acid, .alpha.,3,4-Trihydroxybenzeneacetic acid, Dihydroxymandelate, EINECS 212-269-3, EINECS 238-956-8, (1)-3,4-Dihydroxyphenylglycolic acid, alpha,3,4-Trihydroxybenzeneacetic acid, Entacapone Impurity 84, UNII-WDP6VCX5T6, bmse000684, 2-(3,4-dihydroxyphenyl)-2-hydroxy-acetic acid, 3,4-Dihydroxyphenylglycolate, rac3,4-DihydroxymandelicAcid, SCHEMBL43825, 3,4-dihydroxy amygdalic acid, 3,4-Dihydroxymandelate, XVI, DL-3,4-Dihydroxymandelicacid, 3',4'-Dihydroxymandelic acid, GTPL6633, orb1296179, orb1301976, orb3141106, SCHEMBL10085813, BDBM92714, KUC106683N, AKOS003382257, DL-3,4-Dihydroxymandelic acid, 95%, EBC-616101, FD57689, MSK70006-1000A, Benzeneacetic acid, |A,3,4-trihydroxy-, AS-63147, PD050678, KSC-11-207-14, DB-042955, HY-113474, alpha-Hydroxy-3,4-dihydroxyphenylacetic acid, CS-0062359, D0582, NS00042142, ST45024210, (3,4-Dihydroxyphenyl)(hydroxy)acetic acid #, C05580, D89682, M01655, EN300-1842635, 2-(3',4'-dihydroxyphenyl) 2-hydroxyethanoic acid, Q4634064, 99F40077-4AAD-4A13-8A8E-5B382C0CA42B, DL-3,4-Dihydroxymandelic acid Solution in Acetonitrile, 1000ug/mL
Theoretical properties:
molecular_formula: C8H8O5
molecular_weight: 184.15 g/mol
exact_mass: 184.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4-dihydroxymandelic acid is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a mouse metabolite and a human metabolite. It is a member of catechols and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.
chebi: A catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of <small>L</small>-dopa.
wikipedia: 3,4-Dihydroxymandelic acid (DHMA, DOMA) is a metabolite of norepinephrine.
Compound: 2,3-Dihydroxy-3-methylpentanoic acid
SMILES: O=C(O)C(O)C(O)(CC)C
InChIKey: PDGXJDXVGMHUIR-UHFFFAOYSA-N
Synonyms: 2,3-Dihydroxy-3-methylpentanoic acid, 562-43-6, 4,5-dideoxy-3-c-methylpentonic acid, pentonic acid, 4,5-dideoxy-3-C-methyl-, PA5FGR93HJ, 2,3-dihydroxy-3-methyl-pentanoic acid, DTXSID00971589, RefChem:442410, DTXCID301399097, 852-567-6, 2,3-dihydroxy-3-methylpentanoate, 2,3-dihydroxy-3-methylvalerate, valeric acid, 2,3-dihydroxy-3-methyl-, 2,3-dihydroxy-3-methylvaleric acid, 2,3-Dihydroxy-3-Methyl-Valeric acid, alpha,beta-dihydroxy-beta-methylvaleric acid, GlyTouCan:G01674NL, SCHEMBL42928, CHEBI:882, G01674NL, 2,3-Dihydroxy-3-methylpentanoicacid, LMFA01050469, AKOS006376279, FD167484, PD042062, C04104, EN300-725116, H68025, Q2823199, Z1205494592
Theoretical properties:
molecular_formula: C6H12O4
molecular_weight: 148.16 g/mol
exact_mass: 148.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-Dihydroxy-3-methylpentanoate is a hydroxy fatty acid.
wikipedia: 2,3-Dihydroxy-3-methylpentanoic acid is an intermediate in the metabolism of isoleucine.
Compound: Laniquidar
SMILES: O=C(OC)c1n2c(C(c3ccccc3CC2)=C4CCN(CCc5ccc(OCc6nc7c(cccc7)cc6)cc5)CC4)nc1
InChIKey: TULGGJGJQXESOO-UHFFFAOYSA-N
Synonyms: Laniquidar, 197509-46-9, K3FRN4DDOY, methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate, DTXSID10173436, R-101933, laniquidarum, methyl 11-(1-(2-(4-(quinolin-2-ylmethoxy)phenyl)ethyl)piperidin-4-ylidene)-5,6-dihydroimidazo(2,1-b)(3)benzazepine-3-carboxylate, RefChem:152258, DTXCID9095927, methyl 2-(1-(2-(4-((quinolin-2-yl)methoxy)phenyl)ethyl)piperidin-4-ylidene)-4,7-diazatricyclo(8.4.0.0^(3,7))tetradeca-1(14),3,5,10,12-pentaene-6-carboxylate, R101933, Laniquidar [INN], 11C-laniquidar, methyl 11-(1-(4-(quinolin-2-ylmethoxy)phenethyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carboxylate, Methyl 6,11-dihydro-11-(1-(2-(4-(-2-quinolylmethoxy)phenyl)ethyl)-4-piperidinylidene)-5H-imidazo(2,1-b)(3)benzazepine-3-carboxylate, UNII-K3FRN4DDOY, LANIQUIDAR [WHO-DD], CHEMBL539378, orb1685907, SCHEMBL1649844, SCHEMBL29362931, SCHEMBL31649030, GTPL11789, TULGGJGJQXESOO-UHFFFAOYSA-N, GLXC-23342, XHA50946, EX-A12272, DB12799, HY-132189, CS-0169675, NS00069611, Q6487103, 5H-Imidazo(2,1-b)(3)benzazepine-3-carboxylic acid, 6,11-dihydro-11-(1-(2-(4-(2-quinolinylmethoxy)phenyl)ethyl)-4-piperidinylidene)-, methyl ester, Methyl 11-[1-(2-{4-[(quinolin-2-yl)methoxy]phenyl}ethyl)piperidin-4-ylidene]-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carboxylate, methyl 6,11-dihydro-11-[1-[2-[4-(2-quinolinylmethoxy)phenyl]ethyl]-4-piperidinylidene]-5H-imidazo[2,1-b][3]-benzazepine-3-carboxylate
Theoretical properties:
molecular_formula: C37H36N4O3
molecular_weight: 584.7 g/mol
exact_mass: 584.27874102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 44
topological_polar_surface_area: 69.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LANIQUIDAR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Laniquidar (INN) is a third generation P-glycoprotein inhibitor that underwent clinical studies for acute myeloid leukemia (AML) and myelodysplastic syndrome (MDS). It has been discontinued because of its low bioavailability and a high variability with how the patients responded to the drug.
Compound: O-2694
SMILES: O=C(Oc1c2c(OC(C)(C)[C@H]3[C@H]2CC(C)=CC3)cc(c1)C(CCCCC(=O)N4CCOCC4)(C)C)CCCN(C(C)C)C(C)C
InChIKey: OAFUHIZKKMQSAB-FIRIVFDPSA-N
Synonyms: O-2694, SCHEMBL14260689, DTXSID901027507, Q7072000
Theoretical properties:
molecular_formula: C38H60N2O5
molecular_weight: 624.9 g/mol
exact_mass: 624.45022302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 14
heavy_atom_count: 45
topological_polar_surface_area: 68.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: O-2694 is a drug that is a cannabinoid derivative. It has analgesic effects and is used in scientific research. Unlike most cannabinoids discovered to date, it is highly water-soluble, which gives it considerable advantages over many related drugs. It has high affinity for both CB1 and CB2 receptors, with Ki values of 3.7 nM at CB1 and 2.8 nM at CB2. However, it has complex pharmacokinetics as most of the administered dose is metabolised by hydrolysis of the ester link to the water-insoluble compound O-2372, thus producing a biphasic effects profile that is less suitable for research purposes than the related compound O-2545.
Compound: 4,4'-Bipyridine
SMILES: n1ccc(-c2ccncc2)cc1
InChIKey: MWVTWFVJZLCBMC-UHFFFAOYSA-N
Synonyms: 4,4'-Bipyridine, 553-26-4, 4,4'-DIPYRIDYL, 4,4'-Bipyridyl, 4-(4-Pyridyl)pyridine, 4,4'-Dipyridine, gamma,gamma'-Bipyridyl, gamma,gamma'-Dipyridyl, X4O2OD61CB, DTXSID2027200, NSC-404423, DTXCID107200, CHEBI:30985, RefChem:506524, 209-036-3, 628-542-9, 4,4-Bipyridyl, 4-pyridin-4-ylpyridine, 4,4-Dipyridyl, 4,4'-Dipyridyl hydrate, 4,4-Bipyridine, 4-(pyridin-4-yl)pyridine, .gamma.,.gamma.'-Bipyridyl, 4,4-Bipyridin, NSC 404423, MFCD00006416, 4,4'-bpy, .gamma.,.gamma.'-Dipyridyl, 4,4 inverted exclamation marka-Dipyridyl, MLS000702205, SMR000224611, pyridine, 4-(4-pyridyl)-, 37275-48-2, CAS-553-26-4, CCRIS 2363, EINECS 209-036-3, UNII-X4O2OD61CB, BRN 0113176, AI3-00138, 4,4' bipyridine, 4,4_-Bipyridine, 4,4'-di-pyridine, 4-pyridin-4-ylpyridin, Bipyridine, 4,4'-, Maybridge3_006249, Opera_ID_1063, Dopamine Nmethyltransferase, 4,4\'-Dipyridyl hydrate, SCHEMBL9728, 4,4'-Dipyridyl, 98%, CBDivE_014486, 5-23-08-00028 (Beilstein Handbook Reference), SCHEMBL723445, 4,4'-Dipyridyl - 98%, Methyltransferase, dopamine N-, orb3026017, orb3030061, SCHEMBL2785508, SCHEMBL4899607, SCHEMBL4907036, CHEMBL1374568, SCHEMBL16033234, HMS1448M01, HMS2529I24, Fr14404, Tox21_201668, Tox21_300577, CCG-44317, MSK160888, NSC404423, SBB055513, STK868236, AKOS000528630, AC-7555, CS-W018005, FB12039, HY-W017289, IDI1_017636, NCGC00163975-01, NCGC00163975-02, NCGC00163975-03, NCGC00254394-01, NCGC00259217-01, AS-11016, .GAMMA.,.GAMMA.'-DIPYRIDYL [MI], 4,4 inverted exclamation mark -Bipyridine, DB-016043, B0469, EU-0068109, NS00001571, ST45025957, EN300-18088, D-7300, D-7307, F068344, Q229839, SR-01000400279, SR-01000400279-1, SR-01000400279-2, Z57160158, F0900-3898, 4,4'-Bipyridyl, anhydrous, PESTANAL(R), analytical standard, InChI=1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8
Theoretical properties:
molecular_formula: C10H8N2
molecular_weight: 156.18 g/mol
exact_mass: 156.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000556 [mmHg]
Descriptions:
pubchem: 4,4'-bipyridine is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'.
chebi: A  bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4,4′-Bipyridine (abbreviated to 4,4′-bipy or 4,4′-bpy) is an organic compound with the formula (C5H4N)2.  It is one of several isomers of bipyridine. It is a colorless solid that is soluble in organic solvents.   is mainly used as a precursor to N,N′-dimethyl-4,4′-bipyridinium [(C5H4NCH3)2]2+, known as paraquat.
SMILES: O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)CCCCN)CC(=O)O)CCC(=O)O)CCC(=O)O)CO)CC(C)C)C
InChIKey: JYGRAOYMDDFOSM-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C34H57N9O16
molecular_weight: 847.9 g/mol
exact_mass: 847.39232676 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 30
heavy_atom_count: 59
topological_polar_surface_area: 425 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: