162163
  -OEChem-12152013133D

 50 53  0     0  0  0  0  0  0999 V2000
    0.6056    0.9010    0.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.2073   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.4202   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.6417    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    0.0506   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.9405    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.3284   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.6647    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    1.0212   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.0084   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.8032   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.7250    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.4840   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -0.9402    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    0.2685   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.8392    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967   -0.4434   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -0.6518   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    0.3416    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    1.5974    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -1.7007    1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -1.8993   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254    0.0651    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384   -2.1744   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6554   -1.1912    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -0.4014    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.2796    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.2440   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -1.0122   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    2.0165    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    0.6699    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.3913   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.3372   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.3784    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.2894    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.3987   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.0609   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.1269    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    1.0543   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    2.8077    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.6581   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629   -0.6018   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    2.3943    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907   -2.1813    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337   -1.0273    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933   -2.4953    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -2.6865   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736    0.8277    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435   -3.1575   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7006   -1.4011    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC=C1)N1CCN(CCC2=CC=C3C=CC=CC3=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

> <INCHI_KEY>
UJNWGFBJUHIJKK-UHFFFAOYSA-N

> <FORMULA>
C22H25N3

> <MOLECULAR_WEIGHT>
331.463

> <EXACT_MASS>
331.204847817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.933814459349184

> <JCHEM_AVERAGE_POLARIZABILITY>
39.672800794902244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[4-(3-methylphenyl)piperazin-1-yl]ethyl}quinoline

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.642443042333334

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.148345159695255

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
104.28900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$