444632
  -OEChem-10051719543D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.6070   -0.5376   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.1993    1.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -1.3900    1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.4837   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.4335   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    2.1089    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    1.1205    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.2117    0.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    0.2359    0.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.4727   -1.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4723    0.1106    0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0754    0.6563   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -1.1578    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -0.2175   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.9038   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.0279    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -1.3932   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.0106    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    1.4031   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869   -0.0293   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -1.0618    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -2.0312    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    2.7878   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -0.5770   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    2.0310    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    1.9845    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -0.6038    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.5114    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.1696    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NC=C(N=C2C(=O)N1)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1

> <INCHI_KEY>
BMQYVXCPAOLZOK-INEUFUBQSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001035506088425851

> <JCHEM_AVERAGE_POLARIZABILITY>
23.35123836686927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.752333907333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461214090294927

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985898630641074

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7232686427134809

> <JCHEM_POLAR_SURFACE_AREA>
153.95

> <JCHEM_REFRACTIVITY>
60.11019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$