118414016
  -OEChem-05201910533D

 46 48  0     1  0  0  0  0  0999 V2000
    4.9575    0.4818   -1.3092 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    0.0122    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -2.4231   -2.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -2.3011    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -0.2161    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -1.7348   -0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    2.1998   -0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -0.7218   -1.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.4262    0.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1315   -0.7269    0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1192   -0.6451   -0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0215    0.9265    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    0.4541    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -1.7298   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    1.1103    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.9519    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.5919    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    1.6031   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.7175    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    1.2788   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    2.9017   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.0219    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.0259   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    3.1417   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -0.3256   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -2.6379    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -1.2146    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.1943    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -0.9655   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    1.7461    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.0112    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -2.3605   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.8679   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    1.2281    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    0.2997    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    2.0519    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    1.1508    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.5099    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    2.0503   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    3.7120   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    4.1350   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.5905    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -1.9732    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -3.6626    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -0.8095   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0492   -0.9368   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
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  6 10  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H]1[C@@H](COC2=C3C=C(OC)C(=CC3=CC=N2)C(N)=O)NC(=O)[C@H]1F

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1

> <INCHI_KEY>
JKDGKIBAOAFRPJ-ZBINZKHDSA-N

> <FORMULA>
C18H20FN3O4

> <MOLECULAR_WEIGHT>
361.373

> <EXACT_MASS>
361.143784299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.835883478884256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.0545623386666665

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18213373745159

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.593825984862749

> <JCHEM_PKA_STRONGEST_BASIC>
2.5179236867266996

> <JCHEM_POLAR_SURFACE_AREA>
103.53999999999999

> <JCHEM_REFRACTIVITY>
91.40259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$