622
  Mrv0541 02231214492D          

 35 37  0  0  1  0            999 V2000
    6.6515   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9818    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
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    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
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  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
 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 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 22 23  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB00622

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

> <INCHI_KEY>
ZBBHBTPTTSWHBA-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O6

> <MOLECULAR_WEIGHT>
479.525

> <EXACT_MASS>
479.205635675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9256354734602528

> <JCHEM_AVERAGE_POLARIZABILITY>
50.06958415346097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.558611921333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.968226959910965

> <JCHEM_PKA_STRONGEST_BASIC>
8.095074172739217

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
133.7922

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00622

> <SECONDARY_ACCESSION_NUMBERS>
APRD00088

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nicardipine

> <SYNONYMS>
Nicardipine; Nicardipino; Nicardipinum

> <PRODUCTS>
Cardene; Cardene 20mg Capsules; Cardene 30mg Capsules; Cardene Cap 30mg; Cardene I.V.; Cardene IV; Cardene SR; Nicardipine HCl; Nicardipine Hydrochloride

> <SALTS>
Nicardipine Hydrochloride

$$$$