51701
  -OEChem-10051722063D

 48 50  0     0  0  0  0  0  0999 V2000
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    3.0612   -1.3357   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.8217    2.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    0.5660    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.5509    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -2.3501    1.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.5663    1.8332 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    3.8308    1.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6337   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.0739    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.0773    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.8581   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.9095    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.9211    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.7767    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.4200   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.4937   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.5020   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -2.4358    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.4592    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    3.2162    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.8216   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    3.7705   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -0.9005   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -0.9100   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -1.9303   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.9351   -2.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1240   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.9811    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.7700   -2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -2.1264    3.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -3.5303    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -2.0783    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -2.1555    3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -2.1066    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -3.5536    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    3.1783   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    4.8360   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0590   -0.7955   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.8172   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    0.0616   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -2.9068   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.6323   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -2.0595   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -2.0521   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -2.9164   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -1.6406   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
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 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

> <INCHI_KEY>
QERUYFVNIOLCHV-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O5

> <MOLECULAR_WEIGHT>
371.393

> <EXACT_MASS>
371.148120788

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67097098194746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
1.9391486886666682

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.451317172493134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346462412347282

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.41400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darodipine

> <JCHEM_VEBER_RULE>
0

$$$$