381
  Mrv1652305271900022D          

 28 29  0  0  1  0            999 V2000
    6.7495    2.4615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    1.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   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
  8 26  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
 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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023590

> <DATABASE_NAME>
foodb

> <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

> <FOODB_ID>
FDB023590

> <GENERIC_NAME>
Amlodipine

$$$$