4369488
  -OEChem-10051720413D

 47 47  0     1  0  0  0  0  0999 V2000
    1.5234    3.5377    0.4314 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -3.6515    1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -3.8990    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -1.6585    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.7668    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    0.1009   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.8221    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    2.3897   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.5220   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    4.2027    1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.3964   -0.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    1.6744   -0.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -2.5153   -0.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0545   -2.0136    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.6501    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -3.2770   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.0922   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    0.1656    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -3.4165    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.4706   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.3857    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -0.6035    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.1117   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    0.4031    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.1763   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -0.1401    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.8858    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -1.5152    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -1.7682   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.2556    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.0123    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -3.7392   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -4.0893   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.6292   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.6306   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.2110   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    1.4036   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    2.8591   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.1995   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -4.2306    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -0.4184    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    0.6050    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881   -1.0184   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.1825    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.4101   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    2.5804   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    5.1483   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 40  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
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  7 22  2  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 13  1  0  0  0  0
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 17 35  1  0  0  0  0
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 21 24  1  0  0  0  0
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 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1

> <INCHI_KEY>
CNIVMJHNGQZEAY-AWEZNQCLSA-N

> <FORMULA>
C14H21N2O9P

> <MOLECULAR_WEIGHT>
392.2983

> <EXACT_MASS>
392.098466792

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9736954006508087

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46434000302316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-4.286036986796542

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9182139223954244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.00419481101941

> <JCHEM_PKA_STRONGEST_BASIC>
9.916439945732675

> <JCHEM_POLAR_SURFACE_AREA>
186.51

> <JCHEM_REFRACTIVITY>
87.49249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$