Mrv1718007041813582D          

 34 36  0  0  0  0            999 V2000
    1.1108   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4615   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    1.5657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3181   -0.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1578    0.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927    0.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8253   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    1.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  1  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
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 16 18  1  0  0  0  0
 19 13  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  1  0  0  0
 14 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 14 30  1  1  0  0  0
 16 31  1  1  0  0  0
 17 32  1  1  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14209

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@@]([H])(C[C@@]2([H])CCCC[C@]12[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
AHYHTSYNOHNUSH-HXFGRODQSA-N

> <FORMULA>
C22H30N2O5

> <MOLECULAR_WEIGHT>
402.484

> <EXACT_MASS>
402.21547208

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.905283585745835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.1896937804330505

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8759663896411847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1266220171021994

> <JCHEM_PKA_STRONGEST_BASIC>
8.037072990492819

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
106.27009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trandolaprilat

> <SYNONYMS>
Trandolapril diacid; Trandolaprilat; Trandolaprilate; Trandolaprilatum

$$$$