Mrv1652306131722022D          

 40 43  0  0  1  0            999 V2000
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   -3.1165   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2054    0.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    4.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5986    5.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3916    5.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.6810    0.0000 N   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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
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 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
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 27 28  2  0  0  0  0
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 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
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  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06645

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t26-,31-/m1/s1

> <INCHI_KEY>
VQPFSIRUEPQQPP-MXBOTTGLSA-N

> <FORMULA>
C31H42N6O3

> <MOLECULAR_WEIGHT>
546.716

> <EXACT_MASS>
546.331839236

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.09761314798794

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06645

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anamorelin

> <SYNONYMS>
Anamorelin

> <SALTS>
Anamorelin Hydrochloride

$$$$