51351911
  -OEChem-11082300233D

 56 59  0     1  0  0  0  0  0999 V2000
    3.7672    5.0895    0.2172 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -4.8591   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    3.8258   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    1.1970    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -1.0215   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -1.5793    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -2.7116    0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.9338    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -2.0873    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -3.2870    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -1.6348    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.3349    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -0.1285    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -2.5083   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -1.2165   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    0.7788    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.2342    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.4766   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -3.5889   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.0410   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    2.6257   -0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5019    2.2974   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -3.4146   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144   -2.1392   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    1.0313   -0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3319    1.9956   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.7753    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    0.6896   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    3.2978   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    3.0775    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    3.8388    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -0.7446   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.5345   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -1.7058    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.0123    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -4.0262    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -3.7127    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.0203    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.2148   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.0627   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.8184    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    3.1581   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    2.2054   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    0.1932   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -4.2678   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -2.0001   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.5888   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    1.1952    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672    1.3348   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    0.8336   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    3.8909   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.4991    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -5.4849   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3957   -1.9580   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
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  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
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  5 56  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03742

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H](C[C@H](O)\C=C\C1=C(C2=CC=C(F)C=C2)C2=CC=CC(O)=C2N=C1C1CC1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24FNO5/c26-16-8-6-14(7-9-16)23-19-2-1-3-21(30)25(19)27-24(15-4-5-15)20(23)11-10-17(28)12-18(29)13-22(31)32/h1-3,6-11,15,17-18,28-30H,4-5,12-13H2,(H,31,32)/b11-10+/t17-,18-/m1/s1

> <INCHI_KEY>
XWHCMMKZXJAJMB-NDZBKKTDSA-N

> <FORMULA>
C25H24FNO5

> <MOLECULAR_WEIGHT>
437.467

> <EXACT_MASS>
437.16385104

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0030756460192287

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76360813345737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-hydroxyquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_LOGP>
3.0053163970230057

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.807491888655342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.725606631473631

> <JCHEM_PKA_STRONGEST_BASIC>
4.580555256856056

> <JCHEM_POLAR_SURFACE_AREA>
110.88000000000002

> <JCHEM_REFRACTIVITY>
117.72009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-hydroxyquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$