Mrv1652306031607272D          

 25 26  0  0  0  0            999 V2000
   -0.4956    7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    4.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    1.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    2.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    5.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 16  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13353

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)N(CC(O)C1=CC=CN1CC1=CC=CC=C1Cl)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3

> <INCHI_KEY>
ZILPIBYANAFGMS-UHFFFAOYSA-N

> <FORMULA>
C21H31ClN2O

> <MOLECULAR_WEIGHT>
362.94

> <EXACT_MASS>
362.2124913

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62252095311578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(butan-2-yl)amino]-1-{1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}ethan-1-ol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.4281974853333335

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85509322801951

> <JCHEM_PKA_STRONGEST_BASIC>
10.140585067911939

> <JCHEM_POLAR_SURFACE_AREA>
28.4

> <JCHEM_REFRACTIVITY>
106.89639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viminol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Viminol

> <SYNONYMS>
Viminol

$$$$