Mrv1909 11061920412D          

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   -0.4434   -0.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    0.4156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6512    0.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0784   -0.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7990   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8635    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02336

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1

> <INCHI_KEY>
WCMLXBUNHNAMNH-UIOOFZCWSA-N

> <FORMULA>
C30H35N3O9P2

> <MOLECULAR_WEIGHT>
643.5611

> <EXACT_MASS>
643.184852757

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.478229578186564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7720999999999993

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9965601147436987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2712941249032672

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9391848488215169

> <JCHEM_POLAR_SURFACE_AREA>
193.57

> <JCHEM_REFRACTIVITY>
162.99210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-03 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>
DB02336

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU83876

$$$$