M05
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
   -3.7176   -5.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.8529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0031   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6853   -3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977   -3.4260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -6.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -7.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -7.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB08150

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]C1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

> <INCHI_KEY>
RZIDZIGAXXNODG-UHFFFAOYSA-O

> <FORMULA>
C18H21ClN5

> <MOLECULAR_WEIGHT>
342.846

> <EXACT_MASS>
342.148548404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7372228556714584

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96087479338802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
2.9705864009999985

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590270146422252

> <JCHEM_PKA_STRONGEST_BASIC>
9.849636382853449

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
109.24010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08150

> <DRUG_GROUPS>
experimental

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

$$$$