4494
  -OEChem-10051720503D

 47 48  0     1  0  0  0  0  0999 V2000
   -1.4085   -2.4694    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.2269   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.7412   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    2.5962    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    3.0592    0.6380 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4323    2.6550   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.6504    0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    2.5427   -0.1013 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4055    0.5487    0.9249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.1391   -0.5604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6799   -1.6663   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    0.4633   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4919    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.3403    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.3042    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.3571   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743    1.2159   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.3470    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -3.8241    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.8883   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.8028    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -3.1256   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.9340    2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.6618    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.1652    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177   -3.2077    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -2.3671   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.5934   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0414   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -2.1864    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.3112   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.2151    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -4.2755   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -4.3346    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -4.0251    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -4.1504   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.8237    3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.1045    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -3.7304    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -3.7353    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -2.2062    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.6562   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -2.5718   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.2846   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    4.2580   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    3.7390   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    3.8214   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  9 25  3  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 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB06712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3

> <INCHI_KEY>
FAIIFDPAEUKBEP-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O6

> <MOLECULAR_WEIGHT>
385.3707

> <EXACT_MASS>
385.127385355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7885659715022797e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57433115664786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.239046583333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.747495035431008

> <JCHEM_PKA_STRONGEST_BASIC>
-6.675945554186366

> <JCHEM_POLAR_SURFACE_AREA>
131.56

> <JCHEM_REFRACTIVITY>
100.79340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$