Mrv1909 01012023502D          

 17 17  0  0  0  0            999 V2000
   -3.5797    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -1.2406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.8215    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  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
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4 16  1  0  0  0  0
  8 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13328

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNCC(=O)NC1=C(C)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)

> <INCHI_KEY>
VWYQKFLLGRBICZ-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN2O

> <MOLECULAR_WEIGHT>
254.76

> <EXACT_MASS>
254.1185909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.979958174938892

> <JCHEM_AVERAGE_POLARIZABILITY>
28.145365828853876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.160771814666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.295960507270328

> <JCHEM_PKA_STRONGEST_BASIC>
8.68938260787015

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
72.77489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butanilicaine

> <SYNONYMS>
2-(Butylamino)-6'-chloro-o-acetoluidide; 2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide; 2-Butylamino-6'-chloro-o-acetotoluidide; Butacetoluide; Butanilicaina; Butanilicaine; Butanilicainum

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