2225
  -OEChem-10051722063D

 48 49  0     1  0  0  0  0  0999 V2000
    2.1687    1.0011    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.4609    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.6700    2.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.5614   -0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -2.3826    2.0680 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4847   -0.6755    2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.2307   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    2.5961   -0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -1.5999    1.5706 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.1916    0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0695    1.4524    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    0.4179   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.9239   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.5734   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.5735   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.7659    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.0988   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.3963    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.8476   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.6625    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.8770   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.7932   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.1261   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -2.9733   -1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    0.8972    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.4378    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.4504   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.2866   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.0294    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    3.4496   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.4470   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    4.6768    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.0897   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    3.7890   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153    2.7416   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741    1.0433   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    2.1093   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -3.4732   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.2615   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -3.7715   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.8778    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.1592    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.4414    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -2.4283    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -1.1675    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -0.0351   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    1.2418    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -0.4714    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 27  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB09229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3

> <INCHI_KEY>
NCUCGYYHUFIYNU-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O7

> <MOLECULAR_WEIGHT>
388.376

> <EXACT_MASS>
388.127050992

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31044166028752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.6231031126666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.504269576157807

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.80342575744537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.619107502784545

> <JCHEM_POLAR_SURFACE_AREA>
124.84

> <JCHEM_REFRACTIVITY>
100.7962

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aranidipine

> <JCHEM_VEBER_RULE>
0

$$$$