Mrv0541 02231217522D          

 40 44  0  0  1  0            999 V2000
    2.8806   -4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -4.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -5.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -5.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -5.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3057   -5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -6.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -7.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -7.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -8.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -8.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -7.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -2.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.7433   -2.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3883   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -3.8208    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
  5 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04724

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CNC3=CC=CC=C3C2)[C@@H](CC(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O3/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/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

> <INCHI_KEY>
InChIKey=CMHVLIQQGTVPBK-KYJUHHDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.06322677591499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
538.294391102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.829584257333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
538.6798

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.918690962378673

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.718664541202592

> <JCHEM_PKA_STRONGEST_BASIC>
0.48468185759595644

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
158.68480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

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

$$$$