11528958
  -OEChem-10051722463D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9528    3.4875    0.0896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -0.0788    0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.4076    1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.8923   -0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -2.2634   -0.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.2936    0.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    1.2729   -1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.4660   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    1.2430   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -0.9046    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.8209   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.1740    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6030   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -0.0405    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.7003   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    0.2171    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.5891    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    0.6001   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    2.2769   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.5560   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    1.9398    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.5073    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -1.6437   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -2.8544    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.9688    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.7507   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109   -0.0915    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    1.3013    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -0.2427   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.6968    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -1.8525    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -2.3162    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OCCN1C2=C(NC=C2)C(=O)NC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
FVJCUZCRPIMVLB-UHFFFAOYSA-N

> <FORMULA>
C11H15N3O2S

> <MOLECULAR_WEIGHT>
253.32

> <EXACT_MASS>
253.088497909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.439691751150022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(propan-2-yloxy)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2271759379999994

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.590348808955898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39399861865033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145060785115511

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
69.7301

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-isopropoxyethyl)-2-sulfanylidene-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$