Mrv0541 02231218122D          

 41 45  0  0  0  0            999 V2000
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    6.6316   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0223   -5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    5.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    0.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3889    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05465

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

> <INCHI_KEY>
UXXQOJXBIDBUAC-UHFFFAOYSA-N

> <FORMULA>
C31H42N6O4

> <MOLECULAR_WEIGHT>
562.703

> <EXACT_MASS>
562.326753862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0343344937782062

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09926661704189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.338616396666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009981531372445

> <JCHEM_PKA_STRONGEST_BASIC>
9.026267268127771

> <JCHEM_POLAR_SURFACE_AREA>
92.29

> <JCHEM_REFRACTIVITY>
162.57919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05465

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tandutinib

> <SYNONYMS>
Tandutinib

$$$$