Mrv1909 05201914592D          

 37 40  0  0  1  0            999 V2000
   -2.1190   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  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
 25 26  2  0  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
 25 30  1  0  0  0  0
 21 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15205

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C2CCN(C[C@@]2(CC2=CC=CC=C2)C1=O)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1

> <INCHI_KEY>
KVLLHLWBPNCVNR-SKCUWOTOSA-N

> <FORMULA>
C28H35N5O4

> <MOLECULAR_WEIGHT>
505.619

> <EXACT_MASS>
505.268904627

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.58554415632173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-2H,3H,3aH,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(benzyloxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.000897813999999

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.151091913139137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189243088749237

> <JCHEM_PKA_STRONGEST_BASIC>
8.341674156902402

> <JCHEM_POLAR_SURFACE_AREA>
117.33

> <JCHEM_REFRACTIVITY>
140.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15205

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Capromorelin

> <SYNONYMS>
Capromorelin; CP-424,391

$$$$