Mrv1909 11101919252D          

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   -0.4189   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7244    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8679   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4389    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7258   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02477

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=CN1CCCCC1=CC=C(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1

> <INCHI_KEY>
WHLPIOSHBKQGHA-KYJUHHDHSA-N

> <FORMULA>
C33H52N6O4

> <MOLECULAR_WEIGHT>
596.8038

> <EXACT_MASS>
596.405004182

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4825240057186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[(2S)-3-hydroxy-2-(2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.3873195366666646

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.83985978795855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20258651990285

> <JCHEM_PKA_STRONGEST_BASIC>
10.199311355961292

> <JCHEM_POLAR_SURFACE_AREA>
151.37

> <JCHEM_REFRACTIVITY>
168.81999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02477

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide

$$$$