6093202
  -OEChem-10051720113D

 38 39  0     1  0  0  0  0  0999 V2000
   -4.5213   -1.4570    0.4092 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    0.3835    0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.5956   -2.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    3.6194   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.9047    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -0.8637   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -0.5649    1.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -2.9411    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -2.8277   -0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.7208    0.6850 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.7727   -1.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.2328   -0.8044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3348    2.3086   -0.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4359    0.7635   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4589    1.3580    0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8869    0.4882   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.4117   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2901    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.0287   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    0.7171    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.4547    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -2.2510   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    2.8916   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.9967   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.1430   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.8632    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.8171   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    1.0154    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.5163   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    4.2025   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.7657   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.2035    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.1753    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.9025    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -1.1225   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338   -0.7726    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -2.3719   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -3.6294   -2.0174 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 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
DB03227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DAYLJWODMCOQEW-WYOJIJJFSA-O/SDF?record_type=3d

> <SMILES>
NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9+,11+/m0/s1

> <INCHI_KEY>
DAYLJWODMCOQEW-WYOJIJJFSA-O

> <FORMULA>
C11H16N2O8P

> <MOLECULAR_WEIGHT>
335.2271

> <EXACT_MASS>
335.06442701

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9202958881668997

> <JCHEM_AVERAGE_POLARIZABILITY>
29.196907021610627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.2388739460849365

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136809571556022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6270478204786503

> <JCHEM_POLAR_SURFACE_AREA>
163.42

> <JCHEM_REFRACTIVITY>
71.70740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$