Mrv0541 05031423512D          

 42 45  0  0  1  0            999 V2000
   -5.5853   -3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2527   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5223   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3473   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -3.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7598   -3.2184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.7598   -1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.8365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  1  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  2  0  0  0  0
 21 10  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23  6  1  0  0  0  0
 23 14  1  0  0  0  0
 16 23  1  1  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 32  3  1  0  0  0  0
 33  4  1  0  0  0  0
 34  8  1  0  0  0  0
 34 16  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  2  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38  9  1  0  0  0  0
 38 15  1  0  0  0  0
  8 39  1  6  0  0  0
 11 40  1  1  0  0  0
 12 41  1  1  0  0  0
 16 42  1  6  0  0  0
M  CHG  3  26  -1  28  -1  30  -1
M  END
> <DATABASE_ID>
DB04362

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCCC2=C(C)N=C(S2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1

> <INCHI_KEY>
VGXBGQACJQRWLV-LKGUXBDMSA-K

> <FORMULA>
C17H19N6O12P2S

> <MOLECULAR_WEIGHT>
593.378

> <EXACT_MASS>
593.025688816

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.991526806781719

> <JCHEM_AVERAGE_POLARIZABILITY>
50.206109007518776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-3.571963375557701

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8380916367566855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8284907217596638

> <JCHEM_PKA_STRONGEST_BASIC>
4.935493941813266

> <JCHEM_POLAR_SURFACE_AREA>
280.28000000000003

> <JCHEM_REFRACTIVITY>
133.81279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04362

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

$$$$