9926832
  -OEChem-10051722573D

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    2.0066   -0.5410   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.1949   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    2.7820    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.0313    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4193    0.6858    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6212    1.6284   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811    0.4461    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZFPZEYHRWGMJCV-ZHALLVOQSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#CC1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1

> <INCHI_KEY>
ZFPZEYHRWGMJCV-ZHALLVOQSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.397

> <EXACT_MASS>
313.167793605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69864233822544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-octahydro-1H-indole-1-carboxylate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.0174108293333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.873570398394516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7289003077422374

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
86.3831

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mavoglurant

> <JCHEM_VEBER_RULE>
0

$$$$