4850
  -OEChem-10051722473D

 40 43  0     0  0  0  0  0  0999 V2000
   -4.2522    1.6747    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    1.2667   -0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.2699    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.3062    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    1.5054   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.5980    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.3339   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.1527    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5331   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.3460    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -2.0545    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.1802   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    0.2174   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.1483    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -1.4260   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.6257    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.3927   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.6272   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.0763    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    1.9781   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -0.0609    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    1.2336   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.3566   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.8814   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7542   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.8499    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.1432   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2148    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.8770    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -2.0533    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.7387    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -2.6763   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0475    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.2367   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.8077   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    3.1187    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    2.0098    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    3.0062   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.7220    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    1.6384   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  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 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

> <INCHI_KEY>
OQDPVLVUJFGPGQ-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.346

> <EXACT_MASS>
298.142975836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87011877536948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.031391500666667

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532161442588126

> <JCHEM_POLAR_SURFACE_AREA>
50.72000000000001

> <JCHEM_REFRACTIVITY>
83.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trivastal

> <JCHEM_VEBER_RULE>
0

$$$$