Mrv0541 06151311062D          

 38 40  0  0  1  0            999 V2000
    1.7629    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7629   -1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0484   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -2.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8084   -2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -4.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -3.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0785   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -2.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -3.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -3.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -4.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -2.6576    0.0000 C   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  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00984

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1

> <INCHI_KEY>
VEYBPHDESXGJIN-VEYQHAJCSA-N

> <FORMULA>
C25H40N2O11

> <MOLECULAR_WEIGHT>
544.5919

> <EXACT_MASS>
544.263210132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9712136593612721

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48856443167589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-1.7186609194011448

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212636088943528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.132417344979474

> <JCHEM_PKA_STRONGEST_BASIC>
5.471868355654636

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
127.9914

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00984

> <NAME>
Perindopril Acyl-beta-D-glucuronide

$$$$