Mrv1909 05201915002D          

 42 44  0  0  1  0            999 V2000
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    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7251   -6.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455   -6.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15215

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC\C=C\C=C\C(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC2=C3N=CNC3=NC=N2)O[C@H]1[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1

> <INCHI_KEY>
LQIPDFIUPOYMPR-BKYURJJWSA-N

> <FORMULA>
C28H43N7O7

> <MOLECULAR_WEIGHT>
589.694

> <EXACT_MASS>
589.322396753

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.65758517374496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)tetradeca-2,4-dienamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.5597688216666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.446969404217878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74787461277949

> <JCHEM_PKA_STRONGEST_BASIC>
3.7792841255292

> <JCHEM_POLAR_SURFACE_AREA>
214.83999999999995

> <JCHEM_REFRACTIVITY>
157.0699

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-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

> <DRUGBANK_ID>
DB15215

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KRN-5500

> <SYNONYMS>
6-[4-Deoxy-4-[(2E,4E)-tetradecadienoylglycyl]amino-L-glycero-B-L-manno-heptopyranosyl]amino-9H-purine

$$$$