Mrv1718001081909262D          

 29 30  0  0  0  0            999 V2000
    1.7849   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -2.4351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -1.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002831

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CC(=O)N1CCOCC1)CC1=C(Cl)C=CC=C1NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O3.ClH/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16;/h2-9H,10-15H2,1H3,(H,23,27);1H

> <INCHI_KEY>
ZAOHKACVOFGZOI-UHFFFAOYSA-N

> <FORMULA>
C21H25Cl2N3O3

> <MOLECULAR_WEIGHT>
438.35

> <EXACT_MASS>
437.1272971

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.157548918571436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzamide hydrochloride

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.510464439333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.4929806142564

> <JCHEM_PKA_STRONGEST_BASIC>
5.545110024892041

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
111.7137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002831

> <NAME>
Fominoben hydrochloride

> <DRUG_DRUGBANK_ID>
DB08968

> <DRUG_NAME>
Fominoben

> <CAS_NUMBER>
24600-36-0

> <UNII>
XCT2R4OS1G

$$$$