107994
  -OEChem-07041817003D

 56 58  0     1  0  0  0  0  0999 V2000
    0.2154    1.9080   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    3.3513   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    1.7619   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -2.8759    0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -2.8341   -2.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.6171   -0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.2005   -2.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    1.7474    0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2461    1.3818    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.6647   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    0.0901    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.8818    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.3039   -2.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8438    0.8468   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -0.7251   -0.8255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7316    2.2583   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -0.1429   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -0.1656    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -2.0876    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.2190   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.6025    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -1.3682    2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -2.3284    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.2364   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    0.0286    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    1.2210    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.5801    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    1.8046    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601    0.0036    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    1.1960    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.5620    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    2.1908    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.2553    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.7457   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -1.4789   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.2835   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.4611    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.6762   -2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -0.4068   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    0.9538   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    0.5740    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -2.8485   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.7273   -3.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -0.2776   -3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -1.0354   -4.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -1.6923    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3916    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953   -1.5561    3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -3.2660    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    3.6990   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.7058    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437   -1.5079   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -3.8510    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.7333    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538   -0.4699    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6347    1.6506    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 50  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
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 21 25  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
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 26 51  1  0  0  0  0
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 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

> <INCHI_KEY>
FLSLEGPOVLMJMN-YSSFQJQWSA-N

> <FORMULA>
C23H26N2O5

> <MOLECULAR_WEIGHT>
410.4629

> <EXACT_MASS>
410.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75947869809073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.2992457205145838

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9459627014064402

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.066926103007926

> <JCHEM_PKA_STRONGEST_BASIC>
7.79995056754859

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
110.43809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinaprilat

> <JCHEM_VEBER_RULE>
0

$$$$