Mrv1718007041813462D          

 31 33  0  0  0  0            999 V2000
    2.4804   -0.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1301   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -1.4567    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7145   -1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  3  9  1  1  0  0  0
 10  2  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
  8 13  1  6  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 20  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 24  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  2  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
  8 31  1  1  0  0  0
  8  7  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14207

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCC1=CC=CC=C1)C(O)=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1

> <INCHI_KEY>
WOIWWYDXDVSWAZ-RTWAWAEBSA-N

> <FORMULA>
C23H34NO5P

> <MOLECULAR_WEIGHT>
435.4935

> <EXACT_MASS>
435.217459715

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35106311159476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4-cyclohexyl-1-{2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.339500987

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.184118717298075

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.755504495875595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.720076424633399

> <JCHEM_POLAR_SURFACE_AREA>
94.91000000000001

> <JCHEM_REFRACTIVITY>
116.02960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosinoprilic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fosinoprilat

> <SYNONYMS>
Fosinopril diacid; Fosinoprilat; Fosinoprilatum; Fosinoprilic acid

$$$$