Mrv1909 11061920432D          

 52 53  0  0  0  0            999 V2000
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    2.1427    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    0.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2971   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7294    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8646    2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02378

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1

> <INCHI_KEY>
QJAPFAZHNSZLJE-CWURXVSKSA-N

> <FORMULA>
C38H62N6O8

> <MOLECULAR_WEIGHT>
730.9343

> <EXACT_MASS>
730.46291299

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.70585499139133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.776168999333329

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.304401357937305

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.173997455178421

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7930555892959563

> <JCHEM_POLAR_SURFACE_AREA>
204.05999999999997

> <JCHEM_REFRACTIVITY>
195.86680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02378

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MMI-175

$$$$