NN4
  Mrv0541 02241213592D          

 32 35  0  0  0  0            999 V2000
    3.1349    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8705    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    0.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0109   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5844    1.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3200    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.8645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1175    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  6  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6 30  1  1  0  0  0
  7 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 15  1  6  0  0  0
 16 31  1  1  0  0  0
  1  2  1  0  0  0  0
 17 32  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08280

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-

> <INCHI_KEY>
MNVKIDPRYUGTTG-YINOZDTMSA-N

> <FORMULA>
C22H30N2O4

> <MOLECULAR_WEIGHT>
386.4846

> <EXACT_MASS>
386.220557458

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0876350410848087e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
42.329693446108834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.414749850333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.06326353783853

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843046611162244

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4425748744515222

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
104.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE

$$$$