3658
  -OEChem-10051719183D

 53 55  0     1  0  0  0  0  0999 V2000
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    8.7307    0.3909   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.5092   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.7718   -0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -0.6404   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.7567   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.4763    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    1.9214   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.3524   -0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8019    0.9287    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -1.0075   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.4909   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.2421   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.0519   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.1560    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.8535   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    2.1267    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.2984   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -2.4025    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    2.8971   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    3.1703    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.4738    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    3.5554    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612   -1.1044   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -0.8204    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.5674   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.7754   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2506    1.7645   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.3555   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.5115    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.0505    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    2.8380   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.4095   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.0217    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.8531   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1901    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.3194   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.9275   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.3595    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    1.3458   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.8349    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -4.1233   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -2.5263    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    3.1964   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1819   -0.6836    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7975    0.2652   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

> <INCHI_KEY>
ZQDWXGKKHFNSQK-UHFFFAOYSA-N

> <FORMULA>
C21H27ClN2O2

> <MOLECULAR_WEIGHT>
374.904

> <EXACT_MASS>
374.176105825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693106014108477

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98533443597747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4129695053333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227700420052

> <JCHEM_PKA_STRONGEST_BASIC>
7.446609646889332

> <JCHEM_POLAR_SURFACE_AREA>
35.940000000000005

> <JCHEM_REFRACTIVITY>
107.07420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$