896
  Mrv0541 02241213192D          

 27 28  0  0  0  0            999 V2000
    2.3038    1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4472   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -2.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07279

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(COC1=CC(=CC(C)=C1)C(=O)N(CC)C(C)C)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

> <INCHI_KEY>
JMPSZYHYDMQFEO-KRWDZBQOSA-N

> <FORMULA>
C21H29N3O2

> <MOLECULAR_WEIGHT>
355.4739

> <EXACT_MASS>
355.225977187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9840686602456958

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80174790599882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.2305808970000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.790772823435162

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
106.89489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

$$$$