178
  Mrv0541 02231214292D          

 32 34  0  0  1  0            999 V2000
    2.8221   -1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    2.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -3.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6688   -2.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8841   -3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9310   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9882   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2854    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
 17  7  1  1  0  0  0
 19  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  6  0  0  0
  9 12  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009079

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
HDACQVRGBOVJII-JBDAPHQKSA-N

> <FORMULA>
C23H32N2O5

> <MOLECULAR_WEIGHT>
416.5106

> <EXACT_MASS>
416.231122144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77822453247945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.4738114378387788

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7489298896886947

> <JCHEM_PKA_STRONGEST_BASIC>
5.203591906368742

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
111.18680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ramipril

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009079

> <GENERIC_NAME>
Caramel

$$$$