3382778
  -OEChem-10051720153D

 39 40  0     1  0  0  0  0  0999 V2000
    0.5894    2.1055    1.7494 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.7235    0.0436 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.5367   -0.2587   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -1.3143   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -2.6051   -1.1097 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.1934    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.4508   -0.3693 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5186   -0.3878    0.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -2.1703   -0.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    1.8740    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    1.5099   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    1.8656    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    1.0953   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    2.0482    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.7293    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.1227   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.2073   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.7587    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    0.4920   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -1.2356   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -1.6837    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -2.6868    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.6394   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    2.0171   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    2.8304    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.4011   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    1.7524    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.1564   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    1.8455   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.3791   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    0.4032    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.9639    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.6328   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    2.1026    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.5030   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -2.2924    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -3.6019    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -2.9381    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   -0.9062    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  4 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB03416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

> <INCHI_KEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-N

> <FORMULA>
C12H17N4O4PS

> <MOLECULAR_WEIGHT>
344.327

> <EXACT_MASS>
344.070812254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.43711690375564016

> <JCHEM_AVERAGE_POLARIZABILITY>
31.956487685608256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-5.892503836996641

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.9171041710449925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6596080651146323

> <JCHEM_PKA_STRONGEST_BASIC>
5.303049060977356

> <JCHEM_POLAR_SURFACE_AREA>
125.27000000000001

> <JCHEM_REFRACTIVITY>
83.15090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$