Mrv1718012211714312D          

 35 38  0  0  1  0            999 V2000
   -4.4201    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -0.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500   -1.2531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6901   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690   -1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8249   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5312   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -2.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -0.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4496   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -1.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    0.6596    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
 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
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 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
 26 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13074

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1

> <INCHI_KEY>
UJVDJAPJQWZRFR-DHIUTWEWSA-N

> <FORMULA>
C26H30N6O3

> <MOLECULAR_WEIGHT>
474.565

> <EXACT_MASS>
474.23793885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05044410326989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-amino-2-methylpropanamido)-3-(1H-indol-3-yl)-N-[(1R)-2-(1H-indol-3-yl)-1-formamidoethyl]propanamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.671594392666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.839877778413875

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403942706641235

> <JCHEM_PKA_STRONGEST_BASIC>
8.34177611918684

> <JCHEM_POLAR_SURFACE_AREA>
144.9

> <JCHEM_REFRACTIVITY>
133.13760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
macimorelin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13074

> <SECONDARY_ACCESSION_NUMBERS>
DB06066; DB05917

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Macimorelin

> <SYNONYMS>
Macimorelin

> <PRODUCTS>
Macimorelin Aeterna Zentaris; Macrilen

> <SALTS>
Macimorelin acetate

$$$$