133021
  -OEChem-10051720403D

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   -5.3538   -0.1729   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -0.5253    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1454    2.2317    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.4564   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    3.0823   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3161   -3.5455    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.7128    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.3398   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    4.4064   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    4.0339    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.8527    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.4798   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    4.8821    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.7361   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.3504   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

> <INCHI_KEY>
UAWXGRJVZSAUSZ-UHFFFAOYSA-N

> <FORMULA>
C23H22ClNO2

> <MOLECULAR_WEIGHT>
379.879

> <EXACT_MASS>
379.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9936580166812841

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79942311738144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.7245753189999995

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8049881546582816

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
108.78760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$