23635314
  -OEChem-01051815263D

 61 64  0     0  0  0  0  0  0999 V2000
  -10.0058   -2.8448   -0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.4280    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    0.0010   -1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658   -1.0111   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    0.9423   -0.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    2.4906   -0.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939   -1.6545    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1366   -0.8788   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2274    0.2924   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7710   -3.0070    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7900   -2.2491   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    0.1412    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.4851    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    1.6009    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    2.6191   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.4085    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    1.6611    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    2.6771   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.4666    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.8211    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    1.9256    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.9860    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.3928   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.0625    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    0.0299   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.8476   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790   -1.1670   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344   -1.1291    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -2.3011   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914   -2.2411    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325   -3.4129    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -3.3828    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612   -1.8624    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7233   -1.0203    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8168   -0.2097   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9642   -0.4535   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    0.9796    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0850    0.7733   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1276   -3.7041    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9964   -3.4611    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7651   -2.1443   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -2.9203   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -0.2657    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -0.5249   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    3.4613   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -0.4831    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    3.5906   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.4028    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.9003   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    1.8889    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.4127    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.9271   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.5429    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    0.5855   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -0.2838   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    1.6679   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   -0.2443    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -2.3394   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1927   -2.2176    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -4.3024    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -4.2486    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 56  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(CC1=CC=C(C=N1)C1=CC=C(OCCN2CCOCC2)C=C1)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)

> <INCHI_KEY>
HUNGUWOZPQBXGX-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O3

> <MOLECULAR_WEIGHT>
431.536

> <EXACT_MASS>
431.220891806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.48977724602544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2100767403333332

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.356041668297436

> <JCHEM_PKA_STRONGEST_BASIC>
6.627945277178351

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
124.86119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-2-(5-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pyridin-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$