Mrv1909 05201915132D          

 42 45  0  0  1  0            999 V2000
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    3.8571   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -1.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8571   -1.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -3.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -3.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -4.5211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -3.9943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -4.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -4.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -3.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -0.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7446    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8071    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    0.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4571    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2821    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6946    1.8117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8071   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696   -1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15319

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N1C=C(COC2=CC3=C(C=C2)N=C(S3)S(N)(=O)=O)N=N1)C(=O)N[C@@H](CC1=CC=C(OCCF)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/t21-,23-/m0/s1

> <INCHI_KEY>
QGYZPMXIVNIGKA-GMAHTHKFSA-N

> <FORMULA>
C26H29FN6O7S2

> <MOLECULAR_WEIGHT>
620.67

> <EXACT_MASS>
620.152317809

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.97546284414432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[4-(2-fluoroethoxy)phenyl]-2-[(2S)-3-methyl-2-(4-{[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)butanamido]propanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1963791369999996

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5102268726931305

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4194059880774863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0825444746584997

> <JCHEM_POLAR_SURFACE_AREA>
188.61999999999998

> <JCHEM_REFRACTIVITY>
159.12779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-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>
DB15319

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VM4-037

$$$$