Mrv1533004251509062D          

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M  END
> <DATABASE_ID>
CHEM026886

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)

> <INCHI_KEY>
DHPZPVONGOOZPQ-UHFFFAOYSA-N

> <FORMULA>
C35H49N9O9

> <MOLECULAR_WEIGHT>
739.831

> <EXACT_MASS>
739.365324194

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94952967419728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-3.1216225946666682

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.816285894791575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.428352513140634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373017987828263

> <JCHEM_POLAR_SURFACE_AREA>
274.02

> <JCHEM_REFRACTIVITY>
187.47620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[18-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Annomuricatin B

$$$$