Mrv0541 05061304442D          

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    1.5753    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0246    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023064

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC(C)C(\O)=N\C(C(C)C)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)/C(CC3=CC=CC=C3)\N=C(O)/C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13+

> <INCHI_KEY>
ZAVCUVYFGQXSRX-FYWRMAATSA-N

> <FORMULA>
C32H41N5O6

> <MOLECULAR_WEIGHT>
591.6978

> <EXACT_MASS>
591.305684069

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
61.948475238542905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.276713069610154

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.402051954116446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.754751714962049

> <JCHEM_PKA_STRONGEST_BASIC>
8.54679656594544

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
162.19550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nummularine B

> <CAS>
53947-96-9

$$$$