Mrv1718001121812442D          

 37 41  0  0  0  0            999 V2000
    1.3991    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    2.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    1.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5800    1.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.4428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -3.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  1  3  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 19  2  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 25 28  1  0  0  0  0
 15 25  1  6  0  0  0
 24 32  1  0  0  0  0
  1 23  1  0  0  0  0
 33 34  2  0  0  0  0
  1  2  2  0  0  0  0
 33 35  2  0  0  0  0
  3  4  1  0  0  0  0
 33 36  1  0  0  0  0
  4  5  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002620

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC1=C(C(=O)C2=C3C=CC=CC3=CC=C2)C2=C3N1[C@H](CN1CCOCC1)COC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O3.CH4O3S/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;1-5(2,3)4/h2-11,20H,12-17H2,1H3;1H3,(H,2,3,4)/t20-;/m1./s1

> <INCHI_KEY>
FSGCSTPOPBJYSX-VEIFNGETSA-N

> <FORMULA>
C28H30N2O6S

> <MOLECULAR_WEIGHT>
522.62

> <EXACT_MASS>
522.182457868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56547591357298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; methanesulfonic acid

> <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>
6.348613548292798

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
125.47459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002620

> <NAME>
WIN 55212-2 mesylate

> <DRUG_DRUGBANK_ID>
DB13950

> <DRUG_NAME>
WIN 55212-2

> <CAS_NUMBER>
131543-23-2

> <UNII>
2J851TP7VJ

$$$$