Mrv1909 05201915262D          

 23 25  0  0  1  0            999 V2000
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    0.9514   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0329   -3.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4218   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2798   -3.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -4.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7307   -3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7149   -4.9047    0.0000 C   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
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 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15411

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1(CC1)OC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1

> <INCHI_KEY>
DRAFVCKNYNQOKR-GFCCVEGCSA-N

> <FORMULA>
C17H18N2O4

> <MOLECULAR_WEIGHT>
314.341

> <EXACT_MASS>
314.126657068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.798000470733104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methoxycarbonyl)cyclopropyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.460567138333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.235312168433782

> <JCHEM_POLAR_SURFACE_AREA>
70.42000000000002

> <JCHEM_REFRACTIVITY>
82.94840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15411

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABP-700

$$$$