Mrv0541 02231217082D          

 43 46  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -4.2208    0.0000 O   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  4  1  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 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  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03712

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(CC(O)=O)C(=C1)C(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1

> <INCHI_KEY>
InChIKey=CEKLBQMULVLLTD-WDYNHAJCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.61233389620708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.247500489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H35N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.160940029999999

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
585.6469

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.111566908884847

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4134921676175307

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4290820663551314

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
159.17909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU85053

$$$$