Mrv0541 07041312042D          

 36 38  0  0  1  0            999 V2000
   -2.9119   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -2.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3196    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7926    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1731   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -1.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2605   -1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2893   -2.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5897   -3.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8612   -2.8336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8324   -2.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -4.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -3.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 25 33  1  6  0  0  0
 24 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00986

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1

> <INCHI_KEY>
DCYRDAKXQLERQS-FQCHSDBKSA-N

> <FORMULA>
C23H36N2O11

> <MOLECULAR_WEIGHT>
516.5387

> <EXACT_MASS>
516.231910004

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0057147379722173

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94678194111456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-2.484147411497485

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3932642845609857

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7901995050266053

> <JCHEM_PKA_STRONGEST_BASIC>
7.779301118431726

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
118.80399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00986

> <NAME>
Perindoprilat glucuronide

$$$$