505461
  -OEChem-10051720523D

 45 47  0     0  0  0  0  0  0999 V2000
    5.0140   -1.6463   -0.1288 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.9436   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.7254    1.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.5496   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.2814   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.0002   -0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -3.1375    0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    2.2011    0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -2.1882    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -2.3581   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -2.2591    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -2.6050   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.5061    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.6790    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.6358   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.2824   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -2.0763    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0301   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.3171   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    1.5642   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    2.4779   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    1.5175   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    3.5107    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.3732   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    3.4389    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    1.3013   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    2.3341   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -2.9319    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    2.2608    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -2.7369   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -2.5615    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -1.2414   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.8601   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -2.6963   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.4253    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -2.6517    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.0180    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    3.4899   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.8583   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    2.4830   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    4.3763    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    0.5770   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    4.2518    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.4402   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497    2.1326    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  2  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 28  3  0  0  0  0
  8 29  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
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 11 17  1  0  0  0  0
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 18 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
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 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
LSIZSSASMKSUIU-UHFFFAOYSA-N

> <FORMULA>
C21H16BrN5O2

> <MOLECULAR_WEIGHT>
450.288

> <EXACT_MASS>
449.048737428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002189865975649121

> <JCHEM_AVERAGE_POLARIZABILITY>
42.24890293900521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
5.08510187

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944797252777843

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.657732002648073

> <JCHEM_PKA_STRONGEST_BASIC>
1.001245516595578

> <JCHEM_POLAR_SURFACE_AREA>
114.85000000000001

> <JCHEM_REFRACTIVITY>
113.15090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$