JN5
  Mrv0541 02241213482D          

 28 31  0  0  0  0            999 V2000
   -3.0567   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -0.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2433    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    0.9624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  6  0  0  0
 16 28  1  6  0  0  0
 17 18  3  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08022

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1

> <INCHI_KEY>
RCYPVQCPYKNSTG-OAHLLOKOSA-N

> <FORMULA>
C20H16N6S

> <MOLECULAR_WEIGHT>
372.446

> <EXACT_MASS>
372.115715232

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027756977664143846

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09965336160832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.27287007

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.431880006988738

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.53440612580877

> <JCHEM_PKA_STRONGEST_BASIC>
5.49903457931138

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
105.20510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

$$$$