Mrv1652306061723002D          

 39 41  0  0  0  0            999 V2000
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   -5.1980    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0230    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0586   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.0280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1818    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 30 35  2  0  0  0  0
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 37 38  2  0  0  0  0
  6 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002428

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.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.C2H4O2/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;1-2(3)4/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34);1H3,(H,3,4)/t22-,23-;/m1./s1

> <INCHI_KEY>
WVDSKQXKCDZXLH-OHIDFYLOSA-N

> <FORMULA>
C28H34N6O5

> <MOLECULAR_WEIGHT>
534.617

> <EXACT_MASS>
534.259068219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05287437204403

> <JCHEM_BIOAVAILABILITY>
0

> <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; acetic acid

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002428

> <NAME>
Macimorelin acetate

> <DRUG_DRUGBANK_ID>
DB13074

> <DRUG_NAME>
Macimorelin

> <CAS_NUMBER>
945212-59-9

> <UNII>
AQZ1003RMG

$$$$