64766
  -OEChem-10231916173D

 55 57  0     1  0  0  0  0  0999 V2000
    2.2290    1.1934   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.8912   -2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -1.9454   -1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.3596   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    3.4289   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.3496    1.3454 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6836   -0.1284   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    1.5357    0.7529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.1210   -0.8074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4893    2.0672    0.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4910   -1.7729    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.4543    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.9306    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    2.6702    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -2.4602    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.8100    2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.0034   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    1.1701   -0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4590   -2.0063   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    0.6032    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.1554   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    2.4334   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.4722   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -1.8423    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    0.3320    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -2.4226    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4664   -0.2485    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -1.6257    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -0.5801   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    2.9162   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -1.9148    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -2.2778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.5849    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.0347    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -2.7569   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -1.2708    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    3.6166    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.9243    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -3.5385    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -2.3345    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.6652    3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    2.3681    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.7265    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.3997   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.2565    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.3478    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.5573   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    1.0094   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.4805   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    3.1847   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -2.4707   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.4057    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -3.4947    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195    0.3720    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056   -2.0775    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
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 15 40  1  0  0  0  0
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 16 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UVAUYSRYXACKSC-ULQDDVLXSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
UVAUYSRYXACKSC-ULQDDVLXSA-N

> <FORMULA>
C20H27N3O5

> <MOLECULAR_WEIGHT>
389.4455

> <EXACT_MASS>
389.195070989

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55419398574154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S)-9-{[(1S)-1-carboxy-3-phenylpropyl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.346213988759116

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9716722794098995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1650298674044395

> <JCHEM_PKA_STRONGEST_BASIC>
7.656084970910301

> <JCHEM_POLAR_SURFACE_AREA>
110.17999999999998

> <JCHEM_REFRACTIVITY>
101.04600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilazaprilat

> <JCHEM_VEBER_RULE>
0

$$$$