270
  Mrv0541 02231214332D          

 27 29  0  0  1  0            999 V2000
    3.0791    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00270

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3

> <INCHI_KEY>
HMJIYCCIJYRONP-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O5

> <MOLECULAR_WEIGHT>
371.3871

> <EXACT_MASS>
371.148120797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.296988331601215e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33629285144498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.9989157586666682

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.951315752930697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3464623863478926

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.08420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00270

> <SECONDARY_ACCESSION_NUMBERS>
APRD00298

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Isradipine

> <SYNONYMS>
Isradipine; Isradipino; Isradipinum

> <PRODUCTS>
DynaCirc; Dynacirc CR; Isradipine

> <INTERNATIONAL_BRANDS>
Clivoten; Esradin; Lomir; Prescal

$$$$