3784
  -OEChem-10051719113D

 48 50  0     1  0  0  0  0  0999 V2000
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   -1.0744    2.4888   -1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.8225   -1.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -3.0392   -2.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.7015    0.8132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5968    1.5991    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.9895    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.7427    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    2.4270   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.8304   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.3457   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.5576    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.5862    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    3.3182   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526    0.3450    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    2.1413   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.7549   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.9583    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -3.5939    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.4762    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.0785    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.5615   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -1.5863    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1966   -1.1905    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    4.3661   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    3.0633   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    3.2339   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5286    1.8723   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -3.5466    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -4.6418    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.4299    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.3345    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7617   -0.6913   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.2630   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.5299   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -2.5088    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -1.0173    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -1.8458    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00270

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3

> <INCHI_KEY>
HMJIYCCIJYRONP-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O5

> <MOLECULAR_WEIGHT>
371.3871

> <EXACT_MASS>
371.148120797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.296988331601215e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33629285144498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.9989157586666682

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.951315752930697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3464623863478926

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.08420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$