M03
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
    4.3194    4.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    5.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    7.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    7.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    8.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    2.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    1.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    1.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  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>
DB08148

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)

> <INCHI_KEY>
QOZMRRGNAZNWDN-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5

> <MOLECULAR_WEIGHT>
341.838

> <EXACT_MASS>
341.140723372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7343152073715928

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11880929840509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.006088936333332

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573606881144684

> <JCHEM_PKA_STRONGEST_BASIC>
9.450743398194648

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
98.00120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08148

> <DRUG_GROUPS>
experimental

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

$$$$