71219
  -OEChem-02221811063D

 48 51  0     0  0  0  0  0  0999 V2000
    6.1558    2.0912    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.0780    0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.2948    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    1.5476   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.4671    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.0020    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.9113   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    0.8743    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -0.2840   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -0.6002   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.9060   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    0.4606   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -2.1034    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    0.1692   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -2.9995   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -3.4031    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    1.2128    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -4.2887   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -4.4903    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    2.5020    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077    0.9368   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    3.5104    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    1.9452   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    3.2320    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -0.5577   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.3935   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.3935   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.4685    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.2304    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.8395    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.8685    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.1403   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    2.8456   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    1.0541    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    0.0558    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.0653   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    0.5959   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    2.3177   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    1.4671   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -2.8906   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -3.5875    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -5.1312   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -5.4928    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    2.7576    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.0520   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    4.5110    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    1.7295   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379    4.0169    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  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 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CC1=C2C=CC=CC2=NC(=C1)C1=CC=CC=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2

> <INCHI_KEY>
AMEWZCMTSIONOX-UHFFFAOYSA-N

> <FORMULA>
C22H24N2

> <MOLECULAR_WEIGHT>
316.448

> <EXACT_MASS>
316.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20004115669524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4-[2-(piperidin-4-yl)ethyl]quinoline

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.158178402000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.3559004362468

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
99.36650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipequaline

> <JCHEM_VEBER_RULE>
1

$$$$