Mrv1652310201622382D          

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    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11670

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N(CCCCNCCCN1C(=O)NC2=CC=CC=C2C1=O)CCCN1C(=O)NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)

> <INCHI_KEY>
SJZBPVOSFYUHFV-UHFFFAOYSA-N

> <FORMULA>
C28H34N6O5

> <MOLECULAR_WEIGHT>
534.617

> <EXACT_MASS>
534.259068219

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41879030090827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propyl]-N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propyl]amino}butyl)acetamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.3296047036628664

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.742153296355948

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.162347790648687

> <JCHEM_PKA_STRONGEST_BASIC>
10.133768476466958

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
149.63209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]-N-(4-{[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino}butyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11670

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SP-8203

$$$$