Mrv1909 07272214562D          

 31 35  0  0  0  0            999 V2000
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    0.3541    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3603    0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3582   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2117    0.2058    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  7 11  1  0  0  0  0
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  4 13  2  0  0  0  0
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 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16874

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=CC=C2N1C1=NC(NCC2=CC=CC=C2)=C2COCCC2=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

> <INCHI_KEY>
RDALZZCKQFLGJP-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O2

> <MOLECULAR_WEIGHT>
413.481

> <EXACT_MASS>
413.185175001

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007316659513323962

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92914651843701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(benzylamino)-5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.496317041666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20246039263864

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.863432616628996

> <JCHEM_PKA_STRONGEST_BASIC>
3.9065746382290047

> <JCHEM_POLAR_SURFACE_AREA>
95.06

> <JCHEM_REFRACTIVITY>
132.39530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-arabinose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16874

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CB-5083

> <SYNONYMS>
1-(4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide; 1-(7,8-Dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide

$$$$