998
  Mrv0541 02231216202D          

 36 38  0  0  0  0            999 V2000
    0.6950   -2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4400   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3979   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2626   -0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.8996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0876    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    2.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2 33  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 13 10  1  1  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 20 35  1  6  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 28 36  1  1  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02628

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

> <INCHI_KEY>
JUJIMRZGUBTJRV-NASSWSRMSA-N

> <FORMULA>
C25H38N4O3

> <MOLECULAR_WEIGHT>
442.5942

> <EXACT_MASS>
442.294391102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756405902118719

> <JCHEM_AVERAGE_POLARIZABILITY>
49.186889443852955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.4489922089999996

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.752220395987216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.525129310936554

> <JCHEM_PKA_STRONGEST_BASIC>
8.602681073770505

> <JCHEM_POLAR_SURFACE_AREA>
90.54

> <JCHEM_REFRACTIVITY>
124.46279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02628

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

$$$$