2162
  -OEChem-08081814083D

 53 54  0     1  0  0  0  0  0999 V2000
   -2.9012   -2.3251    1.3735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.1360   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -1.3638    0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    1.1916    1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.3126    2.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.6957   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    2.4185   -0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    0.9953   -1.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.1049    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3030    0.2284    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    1.4139    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.3492    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    2.4836   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -0.9886   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    1.5578    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -0.9028    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    3.7940   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    1.4569   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -2.1207   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.8515   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -3.1154   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -1.8463   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.9782   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    1.3126   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -2.4738    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    0.8180   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.1965    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.8743    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.0979    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    3.2363   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    2.6178    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0048    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    3.9260   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    3.8830   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    4.6253   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.0172   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -4.0035   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -1.7399   -3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -3.7527   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    0.7445    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    2.3754    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -3.3147    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -2.1864    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    1.3640   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.2383   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    2.1829    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    0.4245    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    0.9736    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -3.1362   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -2.0405    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -3.7288    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1094    0.4597   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    0.6118   -1.9978 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
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 17 33  1  0  0  0  0
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 19 21  2  0  0  0  0
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 20 36  1  0  0  0  0
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 25 28  1  0  0  0  0
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 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
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 27 47  1  0  0  0  0
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 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00381

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=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

> <INCHI_KEY>
HTIQEAQVCYTUBX-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O5

> <MOLECULAR_WEIGHT>
408.876

> <EXACT_MASS>
408.145199627

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.31141604801554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 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>
108.63810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine

> <JCHEM_VEBER_RULE>
0

$$$$