10452732
  -OEChem-10051722463D

 54 56  0     0  0  0  0  0  0999 V2000
    8.7857    1.8935    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -2.3257   -1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -1.8460    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    4.0161   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.6488    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    0.4453    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    0.6328    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    2.9781   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.6440   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    1.8302   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.6420    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.6767   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    1.8590   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    0.7372    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -0.7018    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.9646    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.9334    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.1455   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.6927    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -2.1170   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -1.6639    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.8762    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.5649   -2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -0.6276    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045   -0.5356    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.6136    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722    1.7057    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    2.9694   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -0.2716   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    1.7800   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    2.7631   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    1.5051    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -0.2605    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.9978   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    1.4158    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6839    2.7577   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450    0.9912   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -0.1573    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142    0.8229    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -1.0432    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.4193   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -0.3075   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -2.6868   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -2.3483    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.3253   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.5246    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.4765    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.6988   -3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -3.4869   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -2.7097   -3.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -1.3954    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    2.4652   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9702    3.8350   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    2.1376    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CNCCC2CCOCC2)=CC=C1OC1=CN=C(C=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)

> <INCHI_KEY>
ZGCYVRNZWGUXNQ-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O4

> <MOLECULAR_WEIGHT>
386.452

> <EXACT_MASS>
386.195405333

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47869989579903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-methoxy-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyrazine-2-carboxamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.0582156390000015

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.240737190902731

> <JCHEM_PKA_STRONGEST_BASIC>
9.37480961288614

> <JCHEM_POLAR_SURFACE_AREA>
108.59

> <JCHEM_REFRACTIVITY>
104.68759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-methoxy-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$