Mrv2304 09232301182D          

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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1468   -6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12247

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=CC(CCC2=CC(NC(=O)C3=CC=C(C=C3)N3C[C@H](C)N[C@H](C)C3)=NN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+

> <INCHI_KEY>
VRQMAABPASPXMW-HDICACEKSA-N

> <FORMULA>
C26H33N5O3

> <MOLECULAR_WEIGHT>
463.582

> <EXACT_MASS>
463.258339943

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0062352205946508

> <JCHEM_AVERAGE_POLARIZABILITY>
53.71970188912474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

> <JCHEM_LOGP>
4.3541515176666685

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.403429812884676

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.160802701134696

> <JCHEM_PKA_STRONGEST_BASIC>
8.965795691829475

> <JCHEM_POLAR_SURFACE_AREA>
91.51

> <JCHEM_REFRACTIVITY>
136.9101

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12247

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-4547

$$$$