JAZL/ChemGist-CHON huggingface dataset:
Compound: Cyclopropylacetylene
SMILES: C(#C)C1CC1
InChIKey: NPTDXPDGUHAFKC-UHFFFAOYSA-N
Synonyms: Cyclopropylacetylene, 6746-94-7, ethynyl cyclopropane, DTXSID80217795, EC 425-430-1, RefChem:581231, DTXCID30140286, 425-430-1, 614-067-4, Ethynylcyclopropane, Cyclopropyl acetylene, cyclopropane, ethynyl-, MFCD02181090, Cyclopropane,ethynyl-, C5H6, cyclopropylethyne, 336800-75-0, Cyclopropylethyne; Ethyne, cyclopropyl-; Ethynylcyclopropane, Ethynylcyclopropane; Cyclopropylethyne;, cyclopropyl ethyne, cyclopropyacetylene, ethynyl-cyclopropane, ethynylcyclo-propane, Cyclopropylacethylene, cyclopropyl-acetylene, Ethynylcyclopropane #, ETHYNYL-CYCLOPROPAN, CYA9F6WH2T, SCHEMBL26371, SCHEMBL26494, SCHEMBL312976, SCHEMBL16287779, Cyclopropylacetylene, Neat, 97%, AKOS007930096, DB-055034, DB-265056, C1984, NS00022652, EN300-64405, F15427, F358398, Q13506985, InChI=1/C5H6/c1-2-5-3-4-5/h1,5H,3-4H, Cyclopropylacetylene, Ethynylcyclopropane, 6746-94-7, Cyclopropyl acetylene, Cyclopropane,ethynyl-, cyclopropane, ethynyl-, AC1L3DNJ, ACMC-1AJ3K, Ethynylcyclopropane solution, AGN-PC-01UKW1, Cyclopropylacetylene solution, KSC491I8F, 563374_ALDRICH, 663018_ALDRICH, CTK3J1482, MolPort-000-002-503, ACT02754, ANW-35342, RW2134, AKOS007930096
Theoretical properties:
molecular_formula: C5H6
molecular_weight: 66.10 g/mol
exact_mass: 66.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopropylacetylene is an hydrocarbon with the chemical formula C5H6. Under normal conditions, the substance is a colorless liquid. Cyclopropylacetylene is a precursor to pharmaceuticals and other organic compounds.
SMILES: O=C1[C@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3([C@H]2C[C@H](OC(=O)C)[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)[C@@]4([C@@H]1C[C@@H](O)CC4)C
InChIKey: LWMKDRSIMLTGDK-TZEVRYHJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ANICEQUOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ENCIPRAZINE
SMILES: O(c1cc(OC)c(OC)c(c1)OC)CC(O)CN2CCN(c3c(OC)cccc3)CC2
InChIKey: KSQCNASWXSCJTD-UHFFFAOYSA-N
Synonyms: ENCIPRAZINE, 68576-86-3, Enciprazinum, enciprazina, DTXSID3057806, L6X660925G, DTXCID1031595, RefChem:136759, 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol, Enciprazino, 1-(4-(2-methoxyphenyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol, Enciprazine [INN:BAN], Enciprazinum [INN-Latin], Enciprazino [INN-Spanish], UNII-L6X660925G, ENCIPRAZINE [MI], ENCIPRAZINE [INN], SCHEMBL584730, CHEMBL101284, orb1700652, SCHEMBL29710915, TCA57686, Tox21_113874, AKOS015994665, KE-0221, NCGC00253761-01, HY-19682, CAS-68576-86-3, CS-0016200, D-13112, BRD-A62197763-001-01-1, Q27282790, 1-Piperazineethanol, 4-(2-methoxyphenyl)-alpha-((3,4,5-trimethoxyphenoxy)methyl)-, (+-)-, 4-(2-METHOXYPHENYL)-A-((3,4,5-TRIMETHOXYPHENOXY)METHYL)-1-PIPERAZINEETHANOL, (+/-)-1-(3-(3,4,5-TRIMETHOXYPHENOXY)-2-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PIPERAZINE, (+/-)-4-(O-METHOXYPHENYL)-.ALPHA.-((3,4,5-TRIMETHOXYPHENOXY)METHYL)-1-PIPERAZINEETHANOL, 1-PIPERAZINEETHANOL, 4-(2-METHOXYPHENYL)-.ALPHA.-((3,4,5-TRIMETHOXYPHENOXY)METHYL)-, (+/-)-
Theoretical properties:
molecular_formula: C23H32N2O6
molecular_weight: 432.5 g/mol
exact_mass: 432.22603674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 10
heavy_atom_count: 31
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ENCIPRAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Enciprazine (INN, BAN; enciprazine hydrochloride (USAN); developmental code names WY-48624, D-3112) is an anxiolytic and antipsychotic of the phenylpiperazine class which was never marketed. It shows high affinity for the α1-adrenergic receptor and 5-HT1A receptor, among other sites. The drug was initially anticipated to produce ortho-methoxyphenylpiperazine (oMeOPP), a serotonin receptor agonist with high affinity for the 5-HT1A receptor, as a significant active metabolite, but subsequent research found this not to be the case.
Compound: 1,3,5(10)-Estratriene
SMILES: c12c(cccc1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4)C
InChIKey: HLCRYAZDZCJZFG-BDXSIMOUSA-N
Synonyms: 1,3,5(10)-Estratriene, Estra-1,3,5(10)-triene, 1217-09-0, F274X7VR4M, ESTRIN (COMPOUND), RefChem:906811, Estratriene, (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene, 1,3,5(10)-Oestratriene, BIDD:ER0025, LS6ZMJ3JT2, UNII-F274X7VR4M, SCHEMBL975788, estra-1(10),2,4-triene, SCHEMBL2452535, CHEMBL1627934, SCHEMBL29446097, DTXSID10923933, [(3aS,3bS,9bS,11aS)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11a-yl]methane, Estra-1,3,5(10)-triene, (+/-)-, 777087-72-6
Theoretical properties:
molecular_formula: C18H24
molecular_weight: 240.4 g/mol
exact_mass: 240.187800766 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:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estrone (E1), also spelled oestrone, is a steroid, a weak estrogen, and a minor female sex hormone. It is one of three major endogenous estrogens, the others being estradiol and estriol. Estrone, as well as the other estrogens, are synthesized from cholesterol and secreted mainly from the gonads, though they can also be formed from adrenal androgens in adipose tissue. Relative to estradiol, both estrone and estriol have far weaker activity as estrogens. Estrone can be converted into estradiol, and serves mainly as a precursor or metabolic intermediate of estradiol. It is both a precursor and metabolite of estradiol.
In addition to its role as a natural hormone, estrone has been used as a medication, for instance in menopausal hormone therapy; for information on estrone as a medication, see the estrone (medication) article.
SMILES: O=C1[C@@]2([C@@H](C3=C(c4c(cc(O)cc4)CC3)CC2)CC1)C
InChIKey: OUGSRCWSHMWPQE-AEFFLSMTSA-N
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 549-02-0
SMILES: O=C1C=C2[C@@](O)([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)C=C1
InChIKey: UIKDFTLKOKNUJP-UGDFAFBOSA-N
Synonyms: 549-02-0, 10beta,17beta-dihydroxyestra-1,4-dien-3-one, Estradiol paraquinol, UR9WW8CA3J, p-Estraquinol, 17beta-hydroxy-, (17beta)-10,17-Dihydroxyestra-1,4-dien-3-one, Estra-1,4-dien-3-one, 10,17-dihydroxy-, (17beta)-, P-ESTRAQUINOL, 17.BETA.-HYDROXY-, 10.BETA.,17.BETA.-DIHYDROXYESTRA-1,4-DIEN-3-ONE, (17.BETA.)-10,17-DIHYDROXYESTRA-1,4-DIEN-3-ONE, ESTRA-1,4-DIEN-3-ONE, 10,17-DIHYDROXY-, (17.BETA.)-, RefChem:197114, 10|A,17|A-dihydroxyestra-1,4-dien-3-one, UNII-UR9WW8CA3J, (8S,9S,10S,13S,14S,17S)-10,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, 10,17?-Dihydroxy-estra-1,4-dien-3-one, orb1710639, SCHEMBL3888724, UIKDFTLKOKNUJP-UGDFAFBOSA-N, 1,4-Estradien-3-one, 10-.epsilon.-17-.beta.-dihydroxy-, DTXSID501337122, DHED, >=98% (HPLC), AKOS040732235, 10,17-Dihydroxyestra-1,4-dien-3-one, MS-24122, 10,17-Dihydroxyestra-1,4-dien-3-one #, HY-128976, CS-0102991, 10??,17??-dihydroxyestra-1,4-dien-3-one, G15878, T10036, (17BETA)-10,17-DIHYDROXY-ESTRA-1,4-DIEN-3-ONE
Theoretical properties:
molecular_formula: C18H24O3
molecular_weight: 288.4 g/mol
exact_mass: 288.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Interstate 49 (I-49) is an Interstate Highway in the U.S.  state of Arkansas. There are two main sections of the highway across different sides of the state. The southern section starts at the Louisiana state line, then runs to Texarkana, at the Texas state line. The northern section begins at I-40 and at U.S. Highway 71 (US 71) in Alma and runs north to the Missouri state line, where the freeway continues into Missouri. An additional small section south of Fort Smith is currently designated as Highway 549 (AR 549) until it is extended northward to the I-40 interchange, at which point it will become part of I-49.
Compound: Hibarimicinone
SMILES: O=C1C(OC)=C(C(=O)c2c1c(O)c3c(C(=O)[C@]4(O)[C@@H]5[C@H]3OC4([C@@H](O)[C@@H]([C@H]5O)O)CCC)c2O)c6c(OC)c(OC)c7cc8C[C@@H]9[C@H](O)[C@@H](O)[C@@H]([C@@]([C@@]9(C(c8c(c7c6O)O)=O)O)(O)CCC)O
InChIKey: SSVUTDACAKUVQH-HAYJQOOLSA-N
Synonyms: Hibarimicinone, DTXSID201337123, RefChem:922952, DTXCID401767473, 408493-90-3, CHEBI:220231, (2R,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
Theoretical properties:
molecular_formula: C45H48O21
molecular_weight: 924.8 g/mol
exact_mass: 924.26880854 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 21
rotatable_bond_count: 8
heavy_atom_count: 66
topological_polar_surface_area: 368 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hibarimicinone is an anthraquinone.
wikipedia: Hibarimicinone is an organic atropisomeric small molecule, derived from hibarimicins, which are isolated from the microbial culture strain of Microbispora rosea from the Hibari region of Japan. Analysis of the bacteria identified a new class of molecule containing a dimeric-tetracyclic polyketide backbone, which are now known as the hibarimicins. Hibarimicinone and its derivatives were initially extracted for their potential inhibitory properties of various protein kinases, such as calmodulin-dependent protein kinase III (CAMKIII), protein kinase A (PKA), protein kinase C (PKC), and protein tyrosine kinase (PTK). 
The atropisomerism that the hibarimicin family possess arises from the hindered rotation about the biaryl axis connecting to the two monomers, with steric hindrance imposed by the four ortho substituents. The absolute configuration around the axis was elucidated by Romaine et al., utilizing a C2-symmetric shunt metabolite HMP-Y6, a glycosylated structural analogue of hibarimicinone, in tandem with biomimetic homocoupling.
Recent work by multiple groups have shown the total synthesis of hibarimicinone and its derivatives.
Compound: Propylbenzene
SMILES: c1(ccccc1)CCC
InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
Synonyms: Propylbenzene, N-PROPYLBENZENE, 103-65-1, 1-Phenylpropane, Phenylpropane, Isocumene, Benzene, propyl-, 1-Propylbenzene, DTXSID3042219, 0WR86ZHG2Z, NSC-16941, DTXCID1022219, CHEBI:42630, benzene, propyl, RefChem:6174, 203-132-9, n-Propyl benzene, Propylbenzene, n-, Propyl-benzene, NSC 16941, MFCD00009377, CHEMBL286062, Propylbenzene, analytical standard, propyl benzene, HSDB 5353, EINECS 203-132-9, UN2364, UNII-0WR86ZHG2Z, Propylbenzene (all isomers), AI3-23862, 3H0, Benzene, n-propyl-, PRPH, Propylbenzene, 98%, BENZENE,PROPYL, SCHEMBL470, PROPYLBENZENE [MI], SCHEMBL3012, SCHEMBL17730, SCHEMBL17731, SCHEMBL40575, SCHEMBL66833, SCHEMBL96978, SCHEMBL96979, SCHEMBL97491, WLN: 3R, SCHEMBL128292, SCHEMBL209994, SCHEMBL526546, SCHEMBL833722, N-PROPYLBENZENE [HSDB], SCHEMBL1278624, SCHEMBL1777005, SCHEMBL1777556, SCHEMBL2470160, SCHEMBL3630769, SCHEMBL3949316, SCHEMBL5248492, SCHEMBL5350116, SCHEMBL7456676, SCHEMBL9146773, SCHEMBL9788933, SCHEMBL11124919, SCHEMBL15735117, SCHEMBL18191683, SCHEMBL20183502, SCHEMBL22284128, HMS3754O19, Propylbenzene, >=99.0% (GC), NSC16941, QCA08758, Tox21_300567, BDBM50167945, EBC-03193, SBB061210, AKOS000120950, FP54926, UN 2364, NCGC00248093-01, NCGC00254532-01, CAS-103-65-1, n-Propylbenzene 100 microg/mL in Methanol, NS00006753, P0523, S0656, ST50409514, EN300-20607, n-Propyl benzene [UN2364]  [Flammable liquid], Q288806, Z104479154, InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H
Theoretical properties:
molecular_formula: C9H12
molecular_weight: 120.19 g/mol
exact_mass: 120.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 318.2 °F at 760 mmHg (USCG, 1999)
melting_point: -146.2 °F (USCG, 1999)
density: 0.862 (USCG, 1999) - Less dense than water; will float
solubility: Very slightly sol in water (0.06 g/l); sol in alcohol, ether
flash_point: 118 °F (USCG, 1999)
vapor_pressure: 7.52 mmHg (USCG, 1999)
Descriptions:
pubchem: Propylbenzene is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group.
chebi: An alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propylbenzene may refer to:

n-Propylbenzene, the straight chain isomer (IUPAC name propylbenzene)
Cumene (isopropylbenzene)
Compound: 1,2-DIPHENYLHYDRAZINE
SMILES: N(Nc1ccccc1)c2ccccc2
InChIKey: YBQZXXMEJHZYMB-UHFFFAOYSA-N
Synonyms: 1,2-DIPHENYLHYDRAZINE, Hydrazobenzene, 122-66-7, Hydrazine, 1,2-diphenyl-, N,N'-Bianiline, N,N'-Diphenylhydrazine, Hydrazobenzen, Benzene, hydrazodi-, (sym)-Diphenylhydrazine, NCI-C01854, Benzene, 1,1'-hydrazobis-, 1,1'-Hydrazodibenzene, Symmetrical diphenyl hydrazine, 1G3CS09TUK, DTXSID7020710, NSC-3510, DTXCID90710, NSC3510, hydrazodibenzene, n,n-Bianiline, 1,1-Hydrazodibenzene, RefChem:411821, 204-563-5, RCRA waste number U109, MFCD00003012, DIPHENYLHYDRAZINE, NSC 3510, 1,2-diphenyldiazane, 38622-18-3, Hydrazobenzen [Czech], Diphenylhydrazine, 1,2-, CAS-122-66-7, CCRIS 337, Hydrazine, diphenyl-, 1,2-Diphenyldiazane (1,2-Diphenylhydrazine), HSDB 2882, EINECS 204-563-5, UNII-1G3CS09TUK, BRN 0639793, hydrazobenzol, Phenylbutazone EP Impurity C, AI3-15365, 1,2-Diphenylhydrazine (9CI), 1,2-Diphenyldiazane; Phenylbutazone Imp. C (EP); 1,2-Diphenylhydrazine; Phenylbutazone Impurity C, HydraZobenZene,98%, Hydrazine,2-diphenyl-, N,N'-biphenylhydrazine, 1,2-diphenyl-hydrazine, Benzene,1'-hydrazobis-, WLN: RMMR, Mr-II-10, SCHEMBL51179, HYDRAZOBENZENE [HSDB], 4-15-00-00056 (Beilstein Handbook Reference), SCHEMBL695592, CHEMBL558459, SCHEMBL6414564, SCHEMBL6414575, YBQZXXMEJHZYMB-UHFFFAOYSA-, BDBM233141, Tox21_202323, Tox21_300492, SBB058764, STL283944, AKOS015889796, FD39588, NCGC00091240-01, NCGC00091240-02, NCGC00091240-03, NCGC00091240-04, NCGC00254433-01, NCGC00259872-01, DB-005623, H0180, NS00023998, ST50826965, EN300-83246, Hydrazobenzene(Discontinued,See C4X-25652), F15405, PHENYLBUTAZONE IMPURITY C [EP IMPURITY], Q424993, 38622-18-3; 530-50-7(1,1-diphenylhydrazine), 1,2-Diphenylhydrazine, analytical standard, ampule of 100 mg, InChI=1/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
Theoretical properties:
molecular_formula: C12H12N2
molecular_weight: 184.24 g/mol
exact_mass: 184.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Tablets from alcohol and ether
color: Tablets from alcohol and ether
boiling_point: Decomposes (NTP, 1992)
melting_point: 268 °F (NTP, 1992)
density: 1.158 at 61 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 0.1 mg/mL at 64 °F (NTP, 1992)
vapor_pressure: 0.00044 [mmHg]
Descriptions:
pubchem: Hydrazobenzene (1,2-Diphenylhydrazine) can cause cancer according to an independent committee of scientific and health experts.
chembl: HYDRAZOBENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydrazobenzene (1,2-diphenylhydrazine) is an aromatic organic compound consisting of two aniline groups joined via their nitrogen atoms. It is an important industrial chemical used in the manufacture of dyes, pharmaceuticals, and hydrogen peroxide.
Compound: Homopiperazine
SMILES: N1CCNCCC1
InChIKey: FQUYSHZXSKYCSY-UHFFFAOYSA-N
Synonyms: Homopiperazine, 505-66-8, 1,4-Diazacycloheptane, 1H-1,4-Diazepine, hexahydro-, Hexahydro-1,4-diazepine, Trimethyleneethylenediamine, Perhydro-1,4-diazepine, hexahydro-1H-1,4-diazepine, BRN 0102711, EINECS 208-016-1, 95CL167W8T, DTXSID1060130, 5-23-03-00240 (Beilstein Handbook Reference), RefChem:786109, DTXCID4040848, 208-016-1, InChI=1/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H, 1,4-Diazepane, [1,4]Diazepane, MFCD00006933, 501944-12-3, 1,4-diazaperhydroepine, 129549-81-1, 1,4-diazepan, homopiperizine, homopiperzine, UNII-95CL167W8T, [1.4]diazepan, [1,4]-diazepane, 1,4-Diazepane #, Fasudil Impurity 50, Homopiperazine, 98%, 2,3,4,5,6,7-Hexahydro-1H-1,4-diazepine, perhydro-[1,4]-diazepine, SCHEMBL10036, SCHEMBL34142, hexahydro-2H-1,4-diazepine, SCHEMBL176488, SCHEMBL450284, SCHEMBL450381, SCHEMBL452708, orb3030511, SCHEMBL2388056, SCHEMBL20183860, Fr13770, STR02277, SBB004367, STL197515, AKOS000119722, AC-4548, CS-W007768, LF-0555, DB-007557, DB-225312, DB-291085, H0572, Homopiperazine, technical, >=98.0% (NT), NS00032079, ST45027485, EN300-19058, F10906, F021581, Q27271776, F0001-1316
Theoretical properties:
molecular_formula: C5H12N2
molecular_weight: 100.16 g/mol
exact_mass: 100.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Diazacycloheptane is an organic compound with the formula (CH2)5(NH)2. This cyclic diamine is a colorless oily liquid that is soluble in polar solvents. It is studied as a chelating ligand. The N-H centers can be replaced with many other groups.
It has known use in piperazine pharmaceuticals, for example:

Fasudil
Bunazosin
Homochlorcyclizine
Homopipramol
Compound: 154229-26-2
SMILES: O=C1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C(c5cnccc5)=CC4)(C)CC3)CC2)(C)CC1
InChIKey: FKNZCFYWNHCQGE-IRMBCWQZSA-N
Synonyms: 154229-26-2, 3-Keto-5alpha-abiraterone, (5alpha)-17-(3-Pyridinyl)androst-16-en-3-one, 675L8BAG4G, DTXSID00471175, RefChem:94513, DTXCID80421991, Abiraterone Related Compound 9, UNII-675L8BAG4G, (5?)-17-(3-Pyridinyl)androst-16-en-3-one, (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one, Androst-16-en-3-one, 17-(3-pyridinyl)-, (5alpha)-, (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, FKNZCFYWNHCQGE-IRMBCWQZSA-N, SCHEMBL1964374, 3-KETO-5.ALPHA.-ABIRATERONE, FP27309, DB-223172, 17-(3-pyridyl)-5a-androst-16-en-3-one, 17-(3-Pyridyl)-5alpha-androst-16-en-3-one, 17-(Pyridin-3-yl)-5alpha-androst-16-en-3-one, (5.ALPHA.)-17-(3-PYRIDINYL)ANDROST-16-EN-3-ONE, ANDROST-16-EN-3-ONE, 17-(3-PYRIDINYL)-, (5.ALPHA.)-, (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(3-pyridyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one, (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, UDJ
Theoretical properties:
molecular_formula: C24H31NO
molecular_weight: 349.5 g/mol
exact_mass: 349.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 30 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Keto-5α-abiraterone, also known as 17-(3-pyridyl)-5α-androst-16-en-3-one, is an active metabolite of abiraterone acetate that has been found to possess androgenic activity and to stimulate prostate cancer progression. It is formed as follows: abiraterone acetate to abiraterone by esterases; abiraterone to Δ4-abiraterone by 3β-hydroxysteroid dehydrogenase/Δ5-4 isomerase; and Δ4-abiraterone to 3-keto-5α-abiraterone by 5α-reductase. 3-Keto-5α-abiraterone may counteract the clinical effectiveness of abiraterone acetate, and so inhibition of its formation using the 5α-reductase inhibitor dutasteride is being investigated as an adjunct to abiraterone acetate in the treatment of prostate cancer.
Compound: 19-Noretiocholanolone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4[C@@H](C[C@H](O)CC4)CC3)CC2)CC1)C
InChIKey: UOUIARGWRPHDBX-DHMVHTBWSA-N
Synonyms: 19-Noretiocholanolone, 33036-33-8, 5beta-estran-3alpha-ol-17-one, O5Z6602I6U, 3alpha-Hydroxy-5beta-estran-17-one, DTXSID601043346, 19-Noretiocholan-3alpha-ol-17-one, (3alpha,5beta)-3-Hydroxyestran-17-one, Estran-17-one, 3-hydroxy-, (3alpha,5beta)-, (1R,2S,5R,7R,10R,11S,15S)-5-hydroxy-15-methyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-one, (1R,2S,5R,7R,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one, RefChem:79532, DTXCID401525970, (3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one, 19-Noretiocholanolone (1.0mg/ml in Acetonitrile), 5beta-19-noretiocholanolone, 5b-Estran-3a-ol-17-one, UNII-O5Z6602I6U, 19-Noretiocholanolone  degrees, 3a-hydroxy-5b-Estran-17-one, SCHEMBL1802861, 19-Noretiocholan-3a-ol-17-one, MSK011059, (3a,5b)-3-hydroxy-Estran-17-one, MSK011059-100A, (3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one, PD076323, HY-113233, 5.BETA.-ESTRAN-3.ALPHA.-OL-17-ONE, 19-NORETIOCHOLAN-3.ALPHA.-OL-17-ONE, 19-Noretiocholanolone (1 mg/ml in Acetonitrile), 3.ALPHA.-HYDROXY-5.BETA.-ESTRAN-17-ONE, (3.ALPHA.,5.BETA.)-3-HYDROXYESTRAN-17-ONE, Q27285374, 19-Noretiocholanolone Solution in Acetonitrile, 100ug/mL, ESTRAN-17-ONE, 3-HYDROXY-, (3.ALPHA.,5.BETA.)-
Theoretical properties:
molecular_formula: C18H28O2
molecular_weight: 276.4 g/mol
exact_mass: 276.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 19-Noretiocholanolone, also known as 5β-estran-3α-ol-17-one, is a metabolite of nandrolone (19-nortestosterone) and bolandione (19-norandrostenedione) that is formed by 5α-reductase. It is on the list of substances prohibited by the World Anti-Doping Agency since it is a detectable metabolite of nandrolone, an anabolic-androgenic steroid (AAS).
Consumption of boar meat, liver, kidneys and heart have been found to increase urinary 19-noretiocholanolone output.
SMILES: O=C1C=C2[C@]([C@@H]3C([C@H]4C([C@@](O)(C(=O)CO)CC4)(C)C[C]3O)=CC2)(C)C=C1
InChIKey: SPXFKCJVBZRZNP-ADURKJLDSA-N
Theoretical properties:
Physical properties:
Descriptions: