71748858
  -OEChem-05281912123D

 54 56  0     0  0  0  0  0  0999 V2000
   -2.1985    2.2616   -1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    3.6030    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.0532   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.0876   -0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.4454   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.3112   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.2457    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -0.2428    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.7803   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.4773   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.6216    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.8349   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.4723   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    1.9614    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    0.2055    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -0.9879   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.5625    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884    3.4256    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.4497    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    0.4759   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -1.8685   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266   -2.4432    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.5961    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012   -0.8344    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.0912   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -0.5639    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -1.5178   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.3347    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.8995   -2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9304    0.0587    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -1.8625   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.3222    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.2996    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.6027   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -1.4231    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -0.6734   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.8853    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    1.5437   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155    1.8207   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    1.3743    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -0.4345   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -1.4491    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    3.7259    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    4.0876   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.6679    2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    0.9840   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -1.9890   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02569

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c25-18-14-22(26)24(20-9-5-2-6-10-20)21-12-16-23(17-13-21)15-11-19-7-3-1-4-8-19/h1-10,21,25H,11-18H2

> <INCHI_KEY>
BXGSQUNMZMHPKS-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.478

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81640586052806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5347273916666673

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.78495578968527

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.76778147822239

> <JCHEM_PKA_STRONGEST_BASIC>
8.767532874844543

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
105.25720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
0

$$$$