Mrv1572004221604402D          

 31 33  0  0  0  0            999 V2000
    1.3346   -3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.4977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -2.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001194

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
YQZBAXDVDZTKEQ-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O5

> <MOLECULAR_WEIGHT>
445.9

> <EXACT_MASS>
445.1404486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
34.73916637616705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaene; butanedioic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142289888526

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxapine; succinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001194

> <NAME>
Loxapine succinate

> <DRUG_DRUGBANK_ID>
DB00408

> <DRUG_NAME>
Loxapine

> <CAS_NUMBER>
27833-64-3

> <UNII>
X59SG0MRYU

$$$$