Mrv0541 02231216392D          

 59 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB03063

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC[C@H]1CC[C@H]2OCO[C@H]2C1)C(=O)CCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
InChIKey=PJQGNNQTZMYXOB-SCOKUSKESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.10313801311497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
805.357444867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H51N3O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.086672745333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MASS>
805.9112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.661636363672557

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984084830551037

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27283605923639975

> <JCHEM_POLAR_SURFACE_AREA>
153.17000000000002

> <JCHEM_REFRACTIVITY>
219.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(3aS,5R,7aR)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}-N-[(2S,3S)-3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide

$$$$