Mrv0541 02241215402D          

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M  END
> <DATABASE_ID>
FDB016319

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-

> <INCHI_KEY>
JMILOTKBOBTKBB-FCQUAONHSA-N

> <FORMULA>
C39H47N5O5

> <MOLECULAR_WEIGHT>
665.821

> <EXACT_MASS>
665.357719639

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.58984138830793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.511198698999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.36030141707105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91490449623986

> <JCHEM_PKA_STRONGEST_BASIC>
8.08976154804803

> <JCHEM_POLAR_SURFACE_AREA>
120.08

> <JCHEM_REFRACTIVITY>
188.57150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016319

> <GENERIC_NAME>
Jubanine C

$$$$