Mrv1718001121812412D          

 32 37  0  0  0  0            999 V2000
    0.2787   -2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -1.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  6  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13950

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=C3N1[C@H](CN1CCOCC1)COC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1

> <INCHI_KEY>
HQVHOQAKMCMIIM-HXUWFJFHSA-N

> <FORMULA>
C27H26N2O3

> <MOLECULAR_WEIGHT>
426.516

> <EXACT_MASS>
426.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.413941941217026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R)-2-methyl-11-[(morpholin-4-yl)methyl]-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.474789923333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.348613548292802

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
125.47460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WIN 55212-2

> <SYNONYMS>
(2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate

> <SALTS>
WIN 55212-2 mesylate

$$$$