M04
  Mrv0541 02241213542D          

 25 28  0  0  0  0            999 V2000
    5.0181    4.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    6.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    7.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    7.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    8.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    8.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    9.5401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    8.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    1.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08149

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)

> <INCHI_KEY>
KCWPSUKJCKZEAO-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5

> <MOLECULAR_WEIGHT>
355.864

> <EXACT_MASS>
355.156373436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7369492914583509

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49306613533608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.4506576013333317

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.583154446211443

> <JCHEM_PKA_STRONGEST_BASIC>
9.722063017841139

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
102.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

$$$$