Mrv2304 09072316532D          

 31 33  0  0  1  0            999 V2000
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  -11.9643    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2969    3.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895    3.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2375    2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4170    2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    5.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185    4.4571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3178    6.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    5.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    5.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4599    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7454    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8781    1.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 23  2  0  0  0  0
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  6 27  2  0  0  0  0
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  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18023

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C=C(CCCC3=CC=C(S3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1

> <INCHI_KEY>
WMBYSCVMFMNUQV-LBPRGKRZSA-N

> <FORMULA>
C19H21N5O6S

> <MOLECULAR_WEIGHT>
447.47

> <EXACT_MASS>
447.12125459

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5801204461448057

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13709264639861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[5-(3-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-6-yl}propyl)thiophen-2-yl]formamido}pentanedioic acid

> <JCHEM_LOGP>
0.919403488767616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.114808992000504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4247737482007015

> <JCHEM_PKA_STRONGEST_BASIC>
3.5550559882189985

> <JCHEM_POLAR_SURFACE_AREA>
186.96999999999997

> <JCHEM_REFRACTIVITY>
111.34349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[5-(3-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-6-yl}propyl)thiophen-2-yl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18023

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AGF-94

> <SYNONYMS>
(5-(3-(2-amino-4-oxo-4,7-dihydro-3 h-pyrrolo(2,3-d)pyrimidin-6-yl)propyl)thiophene-2-carbonyl)-l-glutamic acid

$$$$