71481187
  -OEChem-05201911263D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.3597    0.6250   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    0.2646    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -1.7132    0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.1465   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.8411    0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    3.0385   -0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -0.2571   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.2217   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.0298   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.6619    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.0865   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.0755   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075   -0.5193    0.5462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2533   -0.5849    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    2.4384   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.9437    1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.0489    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -0.0469    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.8487   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3826    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.9101   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.4440    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -0.7078   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -0.2102   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.2167   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -2.1965   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    0.7759   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -1.2165   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    3.0269   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.2037    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -1.9126    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.0342    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.1630    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    0.7693    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -0.1317    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.9730    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -1.0059   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -0.1602    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -1.1146   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.2829    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -0.7546   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
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 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15411

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$