60855
  -OEChem-10051719183D

 43 43  0     1  0  0  0  0  0999 V2000
    1.1679    1.1445    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -1.1725    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3744   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.8665   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -2.7314    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5853    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    4.3746    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.9947   -0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.0973    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    0.1829    0.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.8273   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.1670   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -0.6742    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -1.0625    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5692    0.3167   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4215   -0.5319   -0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1264    1.7369   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.0488    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.4563    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -2.9105    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    3.4607    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.3621   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1953   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.1059   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.7232    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.0670   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.1276   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.4497    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -2.2296   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.5106   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.4264   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.6061    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.2843    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.4534   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -4.9692    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.0361   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -4.5336   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -1.4749    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -0.1561    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    0.3842    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    0.9901   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.0579   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    4.5206    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
ARAIBEBZBOPLMB-UFGQHTETSA-N

> <FORMULA>
C12H20N4O7

> <MOLECULAR_WEIGHT>
332.3098

> <EXACT_MASS>
332.133199014

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002828943424081702

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2396189964507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-5.8277106326940356

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792990691810868

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0615720624096743

> <JCHEM_PKA_STRONGEST_BASIC>
11.933899630374624

> <JCHEM_POLAR_SURFACE_AREA>
200.72000000000003

> <JCHEM_REFRACTIVITY>
76.19000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$