Mrv0541 02231216282D          

 52 55  0  0  1  0            999 V2000
   -3.7086    4.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6745    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6828    3.1005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7457    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    4.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    5.1025    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    5.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    5.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    2.5661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1131    2.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4300    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -3.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -3.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597   -4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -6.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -4.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6001    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  2  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02794

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(O)=C2C=C(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]3O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24-,27-,30-/m1/s1

> <INCHI_KEY>
InChIKey=QZUCAWXKEZPFBV-RCQHZQLASA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.70998742898911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
752.205451056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N6O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-3.3477758924962053

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
752.6197

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.835367690626883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0964665064570607

> <JCHEM_PKA_STRONGEST_BASIC>
8.155531665462453

> <JCHEM_POLAR_SURFACE_AREA>
353.5399999999999

> <JCHEM_REFRACTIVITY>
174.92900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide

$$$$