Mrv1909 03042004052D          

 22 22  0  0  0  0            999 V2000
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11502

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

> <INCHI_KEY>
HQFWVSGBVLEQGA-UHFFFAOYSA-N

> <FORMULA>
C18H30N2O2

> <MOLECULAR_WEIGHT>
306.45

> <EXACT_MASS>
306.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997599021822398

> <JCHEM_AVERAGE_POLARIZABILITY>
37.851655442086425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dibutylamino)propyl 4-aminobenzoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.8741991166666665

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.550242755300383

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
93.4154

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11502

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Butacaine

> <SYNONYMS>
Butacaina; Butacaine; Butacainum

> <PRODUCTS>
Welders Eye Ease

> <INTERNATIONAL_BRANDS>
Butyn

> <SALTS>
Butacaine sulfate

$$$$