Mrv1652312081619462D          

 26 27  0  0  0  0            999 V2000
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.4025    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001182

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)=O.CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2.C3H6O3/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2(4)3(5)6/h2-11,18H,12-15H2,1H3;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
JOROEVAWQLGPFQ-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O3

> <MOLECULAR_WEIGHT>
356.466

> <EXACT_MASS>
356.20999277

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
31.522627459830392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-methylpiperazine; 2-hydroxypropanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.546002349333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.197667615229737

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.93360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclizine; lactic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001182

> <NAME>
Cyclizine lactate

> <DRUG_DRUGBANK_ID>
DB01176

> <DRUG_NAME>
Cyclizine

> <CAS_NUMBER>
5897-19-8

> <UNII>
861R00J986

$$$$