4485
  -OEChem-10051719303D

 43 44  0     0  0  0  0  0  0999 V2000
    3.0193    0.8174   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.3952    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.9520    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -2.0777   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.8926   -1.6966 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.3833   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.3912    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.2558   -1.2954 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.1935   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.1939   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5566   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.8569    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.2627    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.5684    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.5330    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.1412    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.9962   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -1.7154   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.3548    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.9245    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.5036    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.1119    2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    2.7931    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    1.8986   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5017    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.0103   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -3.1712    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.6165    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -2.1765    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.5443    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.4408    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -4.1162    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -4.7038    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -4.0267    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    3.0557    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    2.3317    3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    3.5473    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    2.8132   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.6367   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.0486   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.5504   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.9013   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.1217    0.9171 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
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB01115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

> <INCHI_KEY>
HYIMSNHJOBLJNT-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O6

> <MOLECULAR_WEIGHT>
346.3346

> <EXACT_MASS>
346.116486318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1421081187380793e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8944980266988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8154942816666662

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.9422927811993

> <JCHEM_PKA_STRONGEST_BASIC>
-6.639169738126008

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
91.16050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$