Mrv0541 02231216412D          

 42 45  0  0  1  0            999 V2000
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    0.4416   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2729   -6.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -6.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -7.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7018   -5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    4.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03104

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m1/s1

> <INCHI_KEY>
InChIKey=NKMPOVPTYDXGEC-HMIUAYQISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.77236816476361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
567.236935803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.118492081333332

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
567.6316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.460695062989902

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7129237554765933

> <JCHEM_PKA_STRONGEST_BASIC>
0.7037239263171391

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
160.07539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1Z)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}eth-1-en-1-yl]-2-formylphenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82129

$$$$