185679
  -OEChem-10311711543D

 45 46  0     1  0  0  0  0  0999 V2000
    1.3430    2.0113    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.3305   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.5368   -0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    1.9336    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    1.7432   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.6858    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -4.3484    0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    3.3131    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    2.5805   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -0.2395   -0.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -2.3487   -0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.1584   -0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -4.0333    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.9109   -0.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4876    1.4220   -0.8161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3254    0.2127   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.1204    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1130   -1.5130   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.6072   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.0310   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.9136    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.2044    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    0.9016   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -3.2797    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.7265    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -3.6272    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    2.5619    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.1990    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.1280   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.5967   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.9453   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    3.0265    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.8609    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    0.3359    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    0.2517   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.5367   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.6449   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.0167   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.6869   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    3.1358   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.0713    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    2.3983    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -4.9670    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    2.2458    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    3.8598    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  1  0  0  0  0
  4 44  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
  8 45  1  0  0  0  0
  9 27  2  0  0  0  0
 10 16  1  0  0  0  0
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 17 22  1  0  0  0  0
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 22 33  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTYCEIBBGGLADD-PJKMHFRUSA-N/SDF?record_type=3d

> <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

$$$$