444861
  -OEChem-10051720203D

 44 44  0     1  0  0  0  0  0999 V2000
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   -2.8306   -1.0765    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    2.8343    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -1.8469    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.3332    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -2.6252   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -3.4637   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -3.0502    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.2647   -0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    3.1806   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.3198    0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3258   -1.7521   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.0765    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.1641    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.6274   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.8337   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    2.4899    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -0.8197    1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -1.1227   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.5770   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    3.4555   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    1.8733   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    4.9031    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -2.1941    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -2.5566   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -2.1812   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.8095    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.4212    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.5787   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.2313   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    0.2019   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.2255   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -0.6118   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -1.9322   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.3088   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -1.4934   -3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    1.6871   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    5.1251    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    5.1927   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    5.5282   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.7967    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -1.5466    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -3.4285   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -4.4419   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
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  3 17  1  0  0  0  0
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 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1

> <INCHI_KEY>
YYAMSLLSQINIQO-NSHDSACASA-N

> <FORMULA>
C13H21N2O7P

> <MOLECULAR_WEIGHT>
348.2888

> <EXACT_MASS>
348.108637548

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.971076616747213

> <JCHEM_AVERAGE_POLARIZABILITY>
33.02541891496913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-3.178653462164872

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9772144746297664

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1425528238919944

> <JCHEM_PKA_STRONGEST_BASIC>
9.791304878000032

> <JCHEM_POLAR_SURFACE_AREA>
149.20999999999998

> <JCHEM_REFRACTIVITY>
81.1138

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$