Mrv1909 07082222062D          

 35 37  0  0  0  0            999 V2000
   -1.7849   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4993   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4993    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    3.0936    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    3.0936    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    1.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 24 30  2  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13141

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.NC1=C(Br)C=C(Br)C=C1CN[C@H]1CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11-;

> <INCHI_KEY>
IPUHJDQWESJTGD-PFWPSKEQSA-N

> <FORMULA>
C22H28Br2N6O5

> <MOLECULAR_WEIGHT>
616.311

> <EXACT_MASS>
614.048794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9452137575353907

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78600603784372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol; 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

> <JCHEM_LOGP>
2.6527259470000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.893025842966654

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.256605117776948

> <JCHEM_PKA_STRONGEST_BASIC>
9.011035150439884

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
81.9357

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ambroxol acefyllinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13141

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Ambroxol acefyllinate

> <SYNONYMS>
Acebrophylline; Ambromucil; Ambroxol theophyllinacetate; Broncomnes; Surfolase

$$$$