65074
  -OEChem-10051720343D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.5386    0.2973    1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.0226   -1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503   -1.2816   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.5062    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.1298   -0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.2847    0.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    0.9473   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -1.3748    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -0.0643   -0.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    0.6867    0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9528    0.7966    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -0.3128   -0.2816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4188    2.1771    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.9748   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.1785    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -0.3592   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -1.4506    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -0.2194   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6779    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.3206   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.5445   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    2.8508    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    2.9839   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    0.6216   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -0.6705    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.8300   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    1.0336    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -0.6267   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -1.2758   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.8433   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -0.8552   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  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 30  1  0  0  0  0
  9 31  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
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1

> <INCHI_KEY>
YQIFAMYNGGOTFB-XINAWCOVSA-N

> <FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19173801119281747

> <JCHEM_AVERAGE_POLARIZABILITY>
24.059349296912195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.994410466

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.797224771371294

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624848215428546

> <JCHEM_PKA_STRONGEST_BASIC>
0.29682480936890865

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
69.85699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$