9822750
  -OEChem-10051722063D

 53 54  0     1  0  0  0  0  0999 V2000
    2.8885   -2.3401    1.3647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    1.1304   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.3498    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    1.1727    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -1.2915    2.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    1.6789   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    2.4265   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.9852   -1.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.1024    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2980    0.2384    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    1.4076    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    1.3587    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.4831   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -0.9918   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.5720    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.8874    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.7911   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    1.4420   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -2.1295   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8499   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -3.1253   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.8457   -2.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.9832   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    1.3102   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.4541    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.8359   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    1.1704    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -2.8571    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -0.1044    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    3.2470   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    1.0338    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.6351    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    4.6240   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    3.8738   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    3.9259   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    0.0232   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -4.0181   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -1.7355   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -3.7585   -3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.3712    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    0.7307    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -2.1591    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -3.2963    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802   -0.2139   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    1.4031   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    0.3970    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289    2.1551    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.9451    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -2.0220    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -3.1273   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407   -3.7070    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947    1.9669   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275    0.7108   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=CC=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1

> <INCHI_KEY>
HTIQEAQVCYTUBX-KRWDZBQOSA-N

> <FORMULA>
C20H25ClN2O5

> <MOLECULAR_WEIGHT>
408.88

> <EXACT_MASS>
408.1451996

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10738389225915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.12333262212675

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646936621939

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine besylate

> <JCHEM_VEBER_RULE>
0

$$$$