Mrv0541 02241221432D          

 35 36  0  0  0  0            999 V2000
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    4.6858   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    1.9249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.7485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    4.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    4.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    3.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    0.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370    2.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    4.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    5.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    5.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023150

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)

> <INCHI_KEY>
RNCGDQLZIATDOU-UHFFFAOYSA-N

> <FORMULA>
C23H39N5O5S2

> <MOLECULAR_WEIGHT>
529.716

> <EXACT_MASS>
529.239260763

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75946943309722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(butan-2-yl)-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.5756127460000005

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.88822110866661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.433240460036858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979472993724264

> <JCHEM_POLAR_SURFACE_AREA>
145.5

> <JCHEM_REFRACTIVITY>
136.63

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-isopropyl-7-(2-methylpropyl)-4-(sec-butyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Malformin

> <CAS>
53571-13-4

$$$$