Mrv1652306231722452D          

 29 31  0  0  0  0            999 V2000
   -4.3974    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13645

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)

> <INCHI_KEY>
PQXGNJKJMFUPPM-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O3S

> <MOLECULAR_WEIGHT>
413.54

> <EXACT_MASS>
413.177312915

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85573956303371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{10-[3-(diethylamino)propanoyl]-10H-phenothiazin-2-yl}carbamate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.004420940333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.474853434965905

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.897057341442036

> <JCHEM_PKA_STRONGEST_BASIC>
9.701329883673191

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
119.3014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-{10-[3-(diethylamino)propanoyl]phenothiazin-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethacizine

$$$$