17754117
  -OEChem-10051719393D

 38 39  0     1  0  0  0  0  0999 V2000
    3.9850   -1.7782    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -4.0307    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    3.1839    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    4.1304    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.1550   -1.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.9810   -0.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -1.0421   -1.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.8100   -1.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5781   -0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3781    0.6906    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    1.9569   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6644   -0.7706   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -1.7668    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.8600   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -2.9391    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -2.9527    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    3.1914    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.1262   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -0.2453    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.6541    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    1.6668   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.6316    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.5187   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.6587    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.7402    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    1.9098   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.0426   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.7663    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.3564   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    2.9620   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -2.8433   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.9551   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -4.6972    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    4.0031    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173   -1.0024    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    0.5937    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    2.4098   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    2.3431    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(C[C@]1([H])C=C(NNC2=CC=CC=N2)C(O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1

> <INCHI_KEY>
AZUQIXJQZOMXAS-BDAKNGLRSA-N

> <FORMULA>
C14H16N4O4

> <MOLECULAR_WEIGHT>
304.3012

> <EXACT_MASS>
304.11715502

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04058044673354788

> <JCHEM_AVERAGE_POLARIZABILITY>
29.881537465480783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1R)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-6.137503574328771

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7175947459059322

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.27296626618476

> <JCHEM_PKA_STRONGEST_BASIC>
12.049826727469616

> <JCHEM_POLAR_SURFACE_AREA>
137.57

> <JCHEM_REFRACTIVITY>
92.82099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$