Mrv1572004221604512D          

 34 33  0  0  1  0            999 V2000
    4.3331   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -0.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7607   -0.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4689    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6682    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -0.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  1  0  0  0
 22 13  1  0  0  0  0
 16 23  1  6  0  0  0
 17 23  1  1  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002494

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[H][C@@](CCC1=CC=CC=C1)(N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1

> <INCHI_KEY>
CZRQXSDBMCMPNJ-ZUIPZQNBSA-N

> <FORMULA>
C21H35N3O7

> <MOLECULAR_WEIGHT>
441.525

> <EXACT_MASS>
441.247500479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59277604144337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-3.1026032457264474

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8506223203384593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1725657699887186

> <JCHEM_PKA_STRONGEST_BASIC>
10.208230835264743

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
107.36909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisinopril dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002494

> <NAME>
Lisinopril dihydrate

> <DRUG_DRUGBANK_ID>
DB00722

> <DRUG_NAME>
Lisinopril

> <CAS_NUMBER>
83915-83-7

> <UNII>
E7199S1YWR

$$$$