Mrv1652301121721412D          

 41 43  0  0  1  0            999 V2000
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   -2.5117   -2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2064   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -3.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    1.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5585    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    3.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    4.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 24 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002031

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)N(C)C(=O)[C@@]1(CC2=CC=CC=C2)CCCN(C1)C(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)C(C)(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O3.ClH/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22;/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39);1H/t26-,31-;/m1./s1

> <INCHI_KEY>
VFYAEUWJFGTGGO-GHTUPXNNSA-N

> <FORMULA>
C31H43ClN6O3

> <MOLECULAR_WEIGHT>
583.17

> <EXACT_MASS>
582.308517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.09683089917644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(N,N',N'-trimethylhydrazinecarbonyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide hydrochloride

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.3624664059999976

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.14981423306129

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703821266301063

> <JCHEM_PKA_STRONGEST_BASIC>
8.341814547281967

> <JCHEM_POLAR_SURFACE_AREA>
114.77

> <JCHEM_REFRACTIVITY>
157.0663

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(N,N',N'-trimethylhydrazinecarbonyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002031

> <NAME>
Anamorelin Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06645

> <DRUG_NAME>
Anamorelin

> <CAS_NUMBER>
861998-00-7

> <UNII>
55F75LJQ0V

$$$$