Mrv2304 09202317372D          

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M  END
> <DATABASE_ID>
DB18365

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)N(C(=O)C1=C2CCCCN2C(=C1)C1=CC2=C(OCO2)C=C1C(=O)N1CC2=CC=CC=C2C[C@H]1CN1CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m1/s1

> <INCHI_KEY>
VYXJULKGMXJVGI-XIFFEERXSA-N

> <FORMULA>
C43H42N4O6

> <MOLECULAR_WEIGHT>
710.831

> <EXACT_MASS>
710.310435088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8287488425038023

> <JCHEM_AVERAGE_POLARIZABILITY>
77.33199930018236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-hydroxyphenyl)-3-{6-[(3S)-3-[(morpholin-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-2H-1,3-benzodioxol-5-yl}-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

> <JCHEM_LOGP>
6.3929946389999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.619020958229918

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.25198656294265

> <JCHEM_PKA_STRONGEST_BASIC>
7.092883962301328

> <JCHEM_POLAR_SURFACE_AREA>
96.70999999999998

> <JCHEM_REFRACTIVITY>
203.0028999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-hydroxyphenyl)-3-{6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-1,3-benzodioxol-5-yl}-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18365

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
S-55746

> <SYNONYMS>
(S)-N-(4-hydroxyphenyl)-3-(6-(3-(morpholinomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo(d)(1,3)dioxol-5-yl)-n-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

$$$$