3345
  -OEChem-10051719233D

 53 55  0     0  0  0  0  0  0999 V2000
   -3.7000   -2.9403   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -0.1114   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.7175   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -1.0199   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.4203   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -0.5161    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.6478   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.7417    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -0.2919   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    0.3786    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.6836    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -1.7228    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.2192    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -1.1944    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    1.2427    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    1.3353   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477   -2.3057    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.8815    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    1.1761   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.5805    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    2.6732   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    3.2957    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -1.0288    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    1.0288   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.0737   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.1101   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.6624   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.8563   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.0212    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.5585    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.7204   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.1462   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.3087    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8182    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.3578   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.1616   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.0385    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.4462    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528   -0.5791   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -0.5875    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    0.6864    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.8515   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -1.8831    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -2.9480    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -2.9349   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   -1.6325    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    2.0372   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    3.0642    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233    3.2291   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    4.3368    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -1.8876    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    1.7722   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069   -0.1885   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

> <INCHI_KEY>
PJMPHNIQZUBGLI-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O

> <MOLECULAR_WEIGHT>
336.4705

> <EXACT_MASS>
336.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832107301672904

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89292881337242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8154985483333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767614789214603

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.48250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$