23653532
  -OEChem-10051721253D

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    0.2067    1.3343   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    0.6571    0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.0112   -0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.8537    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    2.9025    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    1.5709   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    2.6767    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    0.7967   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    1.8960    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -0.4137    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.1897    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.7447    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -1.2558   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -2.8109   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -2.5663   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.1597   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.2259   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    1.1612   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0214    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    0.0394   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.2220   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.9606    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    2.3070   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -2.2305    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.4936    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1226    0.3562    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    3.4092    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    3.5571   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    1.7434   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    0.9692    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408    3.6398    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    2.1221    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -0.1767   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    1.3196   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.5177    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    1.6782    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.8388   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -1.9451    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -3.3981   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -1.8519   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    2.0951   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(C)=C1OCCN)C(=O)NC1=CC(Cl)=CC(=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)

> <INCHI_KEY>
JDYIYIRPQKMWMM-UHFFFAOYSA-N

> <FORMULA>
C22H28ClN3O2

> <MOLECULAR_WEIGHT>
401.93

> <EXACT_MASS>
401.187004862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948867495547414

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03157708386334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.6997729926666665

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.711689447944424

> <JCHEM_PKA_STRONGEST_BASIC>
9.279739548244244

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
117.46229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$