4324
  -OEChem-10051720033D

 39 40  0     0  0  0  0  0  0999 V2000
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   -3.2804   -1.4215    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.4819   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -1.9237   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.4136   -0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    1.9511    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    4.0267    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    3.9242   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.8527    0.6119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    1.3079    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -2.6680    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -3.9521   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -3.9680    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.8041   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.9908   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -0.1879   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    1.0692    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.6979   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    1.6649    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.0825   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    1.7706    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.4178   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -4.2433   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -4.2790   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -4.2714    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -4.3033    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.2894    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.6080   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.3161   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.8426    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.9174    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.3404    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    2.7577    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.5940   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    0.3188    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -1.3398    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.1394   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    2.1245    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    4.6223    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 20  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
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 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
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 16 17  1  0  0  0  0
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 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
ZMHRUAWWUAOOQN-UHFFFAOYSA-N

> <FORMULA>
C12H17N2O7P

> <MOLECULAR_WEIGHT>
332.2463

> <EXACT_MASS>
332.07733742

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9798901817213514

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0158386950547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-4.522359108393655

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9408496333317289

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9632339667857294

> <JCHEM_PKA_STRONGEST_BASIC>
9.278898141415961

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
74.74589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$