Mrv1652310211601332D          

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    2.8579    0.0000    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12669

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C)C=C1NC(=O)NC1=NC2=CC=C(NC3=NC=NC4=CC(OCCCN5CCN(C)CC5)=C(OC)C=C34)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N8O4S/c1-21-6-9-27(43-3)26(16-21)37-32(42)39-33-38-24-8-7-22(17-30(24)46-33)36-31-23-18-28(44-4)29(19-25(23)34-20-35-31)45-15-5-10-41-13-11-40(2)12-14-41/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,39,42)

> <INCHI_KEY>
MAFACRSJGNJHCF-UHFFFAOYSA-N

> <FORMULA>
C33H38N8O4S

> <MOLECULAR_WEIGHT>
642.78

> <EXACT_MASS>
642.27367291

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
72.55475546092507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methoxy-5-methylphenyl)-3-[6-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl}amino)-1,3-benzothiazol-2-yl]urea

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.395462575666666

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.34350477381454

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.999251529401311

> <JCHEM_PKA_STRONGEST_BASIC>
8.018023177421071

> <JCHEM_POLAR_SURFACE_AREA>
126.0

> <JCHEM_REFRACTIVITY>
181.50439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-methoxy-5-methylphenyl)-3-[6-({6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl}amino)-1,3-benzothiazol-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12669

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
4SC-203

$$$$