3378336
  -OEChem-10051720183D

 42 42  0     1  0  0  0  0  0999 V2000
   -3.0085    2.8827   -0.3281 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    2.2188    0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    1.3119   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -2.9843   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    1.3576   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -0.7858   -1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    2.9892    1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    3.5979    0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.4233   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.0427    0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -2.9906    0.6140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.0045    0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5026   -0.1860   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.2735    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5679   -1.1683   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.7156    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -2.5206   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    0.0172    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    0.4084   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    0.7279    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -3.3863    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.6620    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -4.8562   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    1.9479   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.5735   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.7584   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.7111    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.4016    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.4035    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    0.2666    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.7547    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    1.2794    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.8250    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -1.3779    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    3.0221    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -5.3928    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -5.0801   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -5.2465    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -3.9495   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    0.9661   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    3.8416    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    4.5774    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  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
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)C(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)

> <INCHI_KEY>
IZWQBQLGLAKRMN-UHFFFAOYSA-N

> <FORMULA>
C12H19N2O8P

> <MOLECULAR_WEIGHT>
350.2616

> <EXACT_MASS>
350.087902106

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9726613429796964

> <JCHEM_AVERAGE_POLARIZABILITY>
31.460753457950858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-5.251219729596354

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9428053138744998

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0000194175773425

> <JCHEM_PKA_STRONGEST_BASIC>
9.245137351057618

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
77.9513

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$