26987
  -OEChem-10051719113D

 50 52  0     1  0  0  0  0  0999 V2000
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   -0.0065    1.0869    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    0.8963    0.7161 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.6632    0.2873    0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9651    0.3876   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    0.4410   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    0.3752   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.9978    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    0.4172   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.5939    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    0.5693   -0.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2269   -0.9237   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.3132   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.8918   -2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -1.7749   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3526    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.9303   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.3315    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.1341   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -2.7118    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    1.6067   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    3.0079    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -3.6026    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    2.6455    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.7754    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.2971   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.4733   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -0.3836   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930    1.3804   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -0.6659    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884    0.9741    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.9155    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0745    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    0.6023   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.6641   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -0.4839    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.0356    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    1.0292    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.2025   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.9116   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.8267   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.4404   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -0.6802    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.1390   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.6419    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -3.8170   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -3.0615    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    1.3272   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    3.8172    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    3.1728    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 30  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

> <INCHI_KEY>
YNNUSGIPVFPVBX-NHCUHLMSSA-N

> <FORMULA>
C21H26ClNO

> <MOLECULAR_WEIGHT>
343.89

> <EXACT_MASS>
343.170292166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971975591435625

> <JCHEM_AVERAGE_POLARIZABILITY>
39.062619505641145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.923333277

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551244750561702

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
101.64760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$