72792692
  -OEChem-12152013163D

 47 49  0     0  0  0  0  0  0999 V2000
   -3.2375   -2.7214   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -0.5035   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -0.0131   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.3269   -0.9275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.5944    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -0.7654    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.6765    0.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -0.6598    1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.8722   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -0.5296   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.6250   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -0.7572   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.3191   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    2.1533   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.5760   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    3.1556    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.4845    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -0.5133   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    2.8279    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    4.5587    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -0.5598    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.3994   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -1.3578    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.7130    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -1.3542   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.5566    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.2860   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -1.4720   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.3399   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    2.3570   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    3.5941    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.2358    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    5.1162   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    5.0648    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    4.5921    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.6024   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -0.5752   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -1.1413   -2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608   -0.7605    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -2.3807    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -0.7933    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296   -1.8192    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1044   -1.8938   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.5020    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    0.2974    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921   -0.5017    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094   -0.0505   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 47  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C)C(CN2C=C(C(=O)NCCO)C3=NC=C(C)C=C23)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)

> <INCHI_KEY>
VDRYGTNDKXIPSK-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O3

> <MOLECULAR_WEIGHT>
355.398

> <EXACT_MASS>
355.164439556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016482834056088106

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42936731638598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.1941398119999995

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.570995746694402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419543397966784

> <JCHEM_PKA_STRONGEST_BASIC>
3.9372911303528495

> <JCHEM_POLAR_SURFACE_AREA>
102.16

> <JCHEM_REFRACTIVITY>
97.3935

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$