3360
  -OEChem-10181918523D

 46 48  0     1  0  0  0  0  0999 V2000
    6.6609   -1.9966   -0.3864 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.1641   -0.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.0234    1.4691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2122    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.5725    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -3.0226   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.6863    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    0.6361   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.8953    0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.2645   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.6995    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -0.1261    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.0840   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.6273   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.3433   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.3730   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.7531    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -2.1566   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.2868   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -1.6199   -0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6789   -1.4694    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.9866    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.8903   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.8045    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.3710   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.0694    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    3.8884   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -2.9501    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.6287   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.3105   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.4753   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.5086    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -2.9009   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -3.1178   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -1.4966   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -1.4960    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -2.2781    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    3.1173   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    2.6012    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    2.2069   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -3.0373    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -3.7910   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    4.8661   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    4.4067   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -0.6530    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052   -3.8802    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 28  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 29  1  0  0  0  0
 25 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)COC(=O)C1=CC=CC=C1NC1=CC=NC2=C(C=CC=C12)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

> <INCHI_KEY>
APQPGQGAWABJLN-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O4

> <MOLECULAR_WEIGHT>
406.3552

> <EXACT_MASS>
406.114041657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.758280305482124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.4317147383333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521476510352766

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61817495283358

> <JCHEM_PKA_STRONGEST_BASIC>
5.844358018359863

> <JCHEM_POLAR_SURFACE_AREA>
91.67999999999999

> <JCHEM_REFRACTIVITY>
98.71930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manidipine hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$