688563
  -OEChem-02242110473D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.7461    2.3402   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    1.6967    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -2.8367   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.7875    0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.7139    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.5203   -0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3138    1.0822   -1.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7902    0.3887   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    1.1968   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -1.2646    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697    0.1597   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.5301   -1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    2.3895    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    0.3297    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.2854    2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -2.6518    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.5212    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.1027   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    2.5512    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -2.0823   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -1.9211   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.2641    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.4550   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.3836   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    0.0944   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.4658   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.4186    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.5587   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -0.5621   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.1752   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    3.2058    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.7514    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.0165    2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.6128    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.3623    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -3.0422    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -2.6321    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    2.1627   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.2774   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    3.4855    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.5653    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -3.0184   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.5828    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1

> <INCHI_KEY>
FKNXQNWAXFXVNW-WBMJQRKESA-N

> <FORMULA>
C16H22N2O3

> <MOLECULAR_WEIGHT>
290.363

> <EXACT_MASS>
290.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9693277162804222

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24879944206686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1S,2R)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

> <JCHEM_LOGP>
0.8841294780789969

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.852141848382649

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.519182500786261

> <JCHEM_PKA_STRONGEST_BASIC>
9.88406214069453

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.58079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$