448281
  -OEChem-03232014163D

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    1.4133    0.7793   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6618    0.2180    0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171    1.7848    0.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0627   -1.0456    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5396   -1.3695    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -0.3161    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.7486    0.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7811    1.7475    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    2.3376    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -0.7506    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -0.0873   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -2.1372    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.4216   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.5841    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    3.4586   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    2.5793    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -0.2926    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.2635   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.1353    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -0.9489    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -2.0770   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -1.9197   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0520   -0.8814    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    0.0038    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -1.6978   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    0.6236   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.3250   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NTCCRGGIJNDEAB-IRXDYDNUSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

> <INCHI_KEY>
NTCCRGGIJNDEAB-IRXDYDNUSA-N

> <FORMULA>
C19H23Cl2N3O4

> <MOLECULAR_WEIGHT>
428.31

> <EXACT_MASS>
427.106561653

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9959805656994223

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39439340696953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
-1.2813947144250815

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.162265148297917

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4759194212169837

> <JCHEM_PKA_STRONGEST_BASIC>
10.15152963596809

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
106.20459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl}ethyl]amino}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$