46937117
  -OEChem-10051721133D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.7436   -1.6759   -1.6829 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.9417    0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -1.3994    0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.8433    0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -0.2734   -1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.6539   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -4.2162    1.8928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -2.7037   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8880    2.6294    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.2351    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -1.9260   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.8392   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.7787   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.7379    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    2.8074    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1104    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.1104   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.1561   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.0487    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.2666   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -1.2867   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.5176    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    0.5192   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    0.5734    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -3.5607    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    3.4198   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.1026   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -3.4315   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    3.3878    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    2.8347    2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.4989    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.2061    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    1.4977    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -2.9124   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -0.1940   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.0008    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    3.5107   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -1.4228   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    2.1535    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    1.0084   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.1039    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    3.7760   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.2036   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  2  0  0  0  0
  7 25  3  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
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 17 34  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
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 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$