722
  Mrv1652305271900192D          

 29 30  0  0  1  0            999 V2000
    5.6655    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    2.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3634    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
 13  7  1  1  0  0  0
 16  7  1  1  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022753

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O5/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)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
RLAWWYSOJDYHDC-BZSNNMDCSA-N

> <FORMULA>
C21H31N3O5

> <MOLECULAR_WEIGHT>
405.4879

> <EXACT_MASS>
405.226371117

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63788919658357

> <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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-3.102603245726448

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.850622320338458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1725657699887164

> <JCHEM_PKA_STRONGEST_BASIC>
10.208230835264743

> <JCHEM_POLAR_SURFACE_AREA>
132.95999999999998

> <JCHEM_REFRACTIVITY>
107.3691

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisinopril

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022753

> <GENERIC_NAME>
Lisinopril

$$$$