Mrv1902 03181917262D          

 33 35  0  0  0  0            999 V2000
    0.1117   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    1.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -2.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  2  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  2  0  0  0  0
  9  8  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 23 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  26  27  28
M  SBL   1  1  27
M  SMT   1 COOH
M  SAP   1  1  27  25  1
M  END
> <DATABASE_ID>
DBMET02301

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1(CC1CNC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)

> <INCHI_KEY>
CJQUAXXSVBPRHH-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O9

> <MOLECULAR_WEIGHT>
466.487

> <EXACT_MASS>
466.195130554

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26194822897649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[({[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.23384324933333364

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209645072557379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2010208717937556

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3364461582347957

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
112.4064

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02301

> <NAME>
Milnacipran carbamoyl O-glucuronide

$$$$