Mrv1652310201622432D          

 34 37  0  0  1  0            999 V2000
    6.2342    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    4.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    5.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    6.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    6.4977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4691    6.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    5.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    7.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    7.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972    7.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11734

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)[C@@H]1CCCN1C(=O)NCC1=CC=C(C=C1C)C(=O)N1CCCCC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1

> <INCHI_KEY>
RUOLFWZIFNQQGH-DEOSSOPVSA-N

> <FORMULA>
C27H34N4O3

> <MOLECULAR_WEIGHT>
462.594

> <EXACT_MASS>
462.263090971

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.201970533683934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N2,N2-dimethyl-N1-{[2-methyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.166212133000001

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.53570588289266

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.788219481529936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8301991528825408

> <JCHEM_POLAR_SURFACE_AREA>
72.96

> <JCHEM_REFRACTIVITY>
133.63399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N2,N2-dimethyl-N1-{[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11734

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fedovapagon

> <SYNONYMS>
Fedovapagon

$$$$