Mrv1652310201623222D          

 33 35  0  0  1  0            999 V2000
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    3.1521   -6.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2955   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -6.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -5.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -5.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -6.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245   -8.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5824   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1195  -10.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12113

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H](O)CN1C(=O)C=NN(C1=O)C1=CC=C(Cl)C(=C1)C(=O)NCC1(O)CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1

> <INCHI_KEY>
FUCKCIVGBCBZNP-MRXNPFEDSA-N

> <FORMULA>
C22H29ClN4O6

> <MOLECULAR_WEIGHT>
480.95

> <EXACT_MASS>
480.1775624

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.046712748996484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}-N-[(1-hydroxycycloheptyl)methyl]benzamide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.7518126569999997

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.94243390082406

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.016454466371087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2673837768586225

> <JCHEM_POLAR_SURFACE_AREA>
131.77

> <JCHEM_REFRACTIVITY>
121.17589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-{4-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl}-N-[(1-hydroxycycloheptyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12113

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CE-224535

$$$$