Mrv1718010311711542D          

 29 30  0  0  0  0            999 V2000
   -1.4561   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7416   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0272   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6872    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -0.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  6  0  0  0
 17  3  1  1  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  2  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 27  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03883

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N([H])C2=C(N=C(CCC(O)=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1

> <INCHI_KEY>
PTYCEIBBGGLADD-PJKMHFRUSA-N

> <FORMULA>
C14H18N4O9

> <MOLECULAR_WEIGHT>
386.3141

> <EXACT_MASS>
386.107378194

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.388458269624664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,7,8-hexahydropteridin-6-yl}propanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.035367579666667

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.65202092064604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7276305998093604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178810426092

> <JCHEM_POLAR_SURFACE_AREA>
209.09

> <JCHEM_REFRACTIVITY>
94.3248

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropteridin-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03883

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxyethyllumazine

$$$$