Mrv1909 12031914582D          

 40 44  0  0  0  0            999 V2000
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   -1.9019    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    0.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -0.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7951   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -0.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5981    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04724

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CC3=CC=CC=C3N=C2)[C@@H](CC(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

> <INCHI_KEY>
COVPLULNDBDXTN-KYJUHHDHSA-N

> <FORMULA>
C33H36N4O3

> <MOLECULAR_WEIGHT>
536.6639

> <EXACT_MASS>
536.278741038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.169924608485395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(quinolin-3-yl)methyl]-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.288084686666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.918270811952794

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.644333008027443

> <JCHEM_PKA_STRONGEST_BASIC>
4.178733372299539

> <JCHEM_POLAR_SURFACE_AREA>
82.61

> <JCHEM_REFRACTIVITY>
155.16779999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide

$$$$