Mrv1652306131721582D          

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    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0977   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05075

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N=C(NC3=CC=C(OCCN4CCCC4)C=C3)N=NC2=CC(=C1)C1=CC(OC(=O)C2=CC=CC=C2)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)

> <INCHI_KEY>
JMGXJHWTVBGOKG-UHFFFAOYSA-N

> <FORMULA>
C33H30ClN5O3

> <MOLECULAR_WEIGHT>
580.09

> <EXACT_MASS>
579.2037175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92925111202773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.642752273333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.326992840765126

> <JCHEM_PKA_STRONGEST_BASIC>
9.028298819729798

> <JCHEM_POLAR_SURFACE_AREA>
89.47

> <JCHEM_REFRACTIVITY>
165.53239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05075

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TG-100801

$$$$