Mrv1909 09302015092D          

 40 41  0  0  0  0            999 V2000
    3.8158   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9579   -2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.4594    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2435    0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    0.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -0.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0885    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0489    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    2.3202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    2.9333    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  CHG  2  33  -1  40   1
M  END
> <DATABASE_ID>
DBSALT000193

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCC(=O)O[C@@H](O[P@@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C([O-])=O)C1CCCCC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30+,39+;/m1./s1

> <INCHI_KEY>
TVTJZMHAIQQZTL-LVCDZQEYSA-M

> <FORMULA>
C30H45NNaO7P

> <MOLECULAR_WEIGHT>
585.654

> <EXACT_MASS>
585.28313407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996741512377151

> <JCHEM_AVERAGE_POLARIZABILITY>
61.66632087148723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S,4S)-4-cyclohexyl-1-{2-[(S)-[(1S)-2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.624851468333333

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.381608178475936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.870142961809244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.42899974084534

> <JCHEM_POLAR_SURFACE_AREA>
113.03999999999999

> <JCHEM_REFRACTIVITY>
159.95669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000193

> <NAME>
Fosinopril sodium

> <DRUG_DRUGBANK_ID>
DB00492

> <DRUG_NAME>
Fosinopril

> <CAS_NUMBER>
88889-14-9

> <UNII>
NW2RTH6T2N

$$$$