10195250
  -OEChem-07252212323D

 56 60  0     1  0  0  0  0  0999 V2000
    5.5102   -0.3381   -1.3127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959   -0.3395   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    1.8378   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.9505    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.7649    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    1.7417   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    3.2755   -1.6024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    2.1054    2.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    0.3018   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735   -1.4103    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -0.7762    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    0.0991   -1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5950   -1.5734   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.3627    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -1.0093    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.6620    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.4016    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -0.6259    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.0456    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.8120    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    1.6269    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6108    0.1239    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2227   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -1.9789   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -2.0079    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.3025   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    3.2153   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -3.1556   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -3.2603    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -4.3817   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -4.4357    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    3.7095   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    1.8877    1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.6475   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970    1.0964   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4178   -0.6876    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703   -2.3738    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.7236    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3105   -0.0448    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   -0.6255   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    1.0465   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6378   -1.8586   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1348   -2.3557   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.8211   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.1713    2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.1359   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    1.8488    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.0592    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    1.1715    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.1143   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    3.5944   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269   -3.1211   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -3.3139    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -5.3045   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -5.3985    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    4.4916   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC(C1=NC2=C(S1)C=CC=C2)C1=CC=NC(OCC2=CC=C(CN3CCOCC3)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2

> <INCHI_KEY>
XCPPIJCBCWUBNT-UHFFFAOYSA-N

> <FORMULA>
C25H23N5O2S

> <MOLECULAR_WEIGHT>
457.55

> <EXACT_MASS>
457.157246175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4439074044984893

> <JCHEM_AVERAGE_POLARIZABILITY>
49.09103843228446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-benzothiazol-2-yl)-2-[2-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)pyrimidin-4-yl]acetonitrile

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.294328214333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390896495108189

> <JCHEM_PKA_STRONGEST_BASIC>
6.909285463676007

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
126.49359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$