1161
  Mrv0541 02231215172D          

 18 18  0  0  0  0            999 V2000
    1.6500   -0.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01161

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

> <INCHI_KEY>
VDANGULDQQJODZ-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN2O2

> <MOLECULAR_WEIGHT>
270.755

> <EXACT_MASS>
270.113505569

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892021487560965

> <JCHEM_AVERAGE_POLARIZABILITY>
28.735757219205205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4841019340000003

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96155163061007

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
75.10480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01161

> <SECONDARY_ACCESSION_NUMBERS>
APRD00404

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Chloroprocaine

> <SYNONYMS>
2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate; 2-chloroprocaine; 4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester; Chloroprocain; Chloroprocaine; Chloroprocainum; Chlorprocaine; Cloroprocaina

> <PRODUCTS>
(chloroprocaine Hci; Chloroprocaine Hci; Chloroprocaine Hydrochloride; Clorotekal; Iheezo; Nesacaine; Nesacaine Ce 2% Inj 20mg/ml; Nesacaine Ce 3% Inj 30mg/ml; Nesacaine MPF

> <INTERNATIONAL_BRANDS>
Iheezo; Nesacaine-CE; Piocaine

> <SALTS>
Chloroprocaine hydrochloride

$$$$