Mrv2304 09092301212D          

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M  END
> <DATABASE_ID>
DB18077

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@H]([C@@]2([H])O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@]2([H])N(C)CC=C(N(C)C2=O)C(=O)NC2=CC=C(CCCC)C=C2)O[C@H](CN)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O11/c1-4-5-6-16-7-9-17(10-8-16)34-28(44)18-11-13-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(15-33)47-31)27-23(41)24(42)30(48-27)38-14-12-20(39)35-32(38)46/h7-12,14,19,21-27,30-31,40-43H,4-6,13,15,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21-,22-,23-,24-,25+,26+,27-,30-,31+/m1/s1

> <INCHI_KEY>
RQVDLVWYEOCAJE-KDHSHZOVSA-N

> <FORMULA>
C32H44N6O11

> <MOLECULAR_WEIGHT>
688.735

> <EXACT_MASS>
688.306806261

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0253126478789727

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79396490540222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxamide

> <JCHEM_LOGP>
-1.731941949586895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.121190912372661

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.529192491758616

> <JCHEM_PKA_STRONGEST_BASIC>
9.269202888780718

> <JCHEM_POLAR_SURFACE_AREA>
236.68999999999997

> <JCHEM_REFRACTIVITY>
173.11459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18077

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CPZEN-45

> <SYNONYMS>
5-{[(5-amino-3,3-dihydroxyoxolan-2-yl)oxy][5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-N-(4-butylphenyl)-4,7-dimethyl-6-oxocyclohept-1-ene-1-carboxamide; Uridine, 5'-o-(5-amino-5-deoxy-.beta.-d-ribofuranosyl)-5'-c-((2s)-5-(((4-butylphenyl)amino)carbonyl)-2,3,4,7-tetrahydro-1,4-dimethyl-3-oxo-1h-1,4-diazepin-2-yl)-, (5's)-

$$$$