Mrv0541 05041405322D          

 58 64  0  0  1  0            999 V2000
   17.9785   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8557   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9384   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1759   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3509   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1759   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3238   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3509   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   -2.7474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5884   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9384   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134   -1.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7009   -2.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8759   -2.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9965   -2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1399   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103   -1.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1033   -1.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6564   -1.9269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8972   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183   -1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -2.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4634   -1.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1435   -2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -0.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509   -3.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4134   -1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5234   -1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677   -1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0433   -1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -3.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6133   -3.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -1.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5576   -3.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9334   -3.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930   -2.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352   -1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8862   -2.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415   -1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22  8  1  6  0  0  0
 22 17  1  0  0  0  0
 23 11  2  0  0  0  0
 23 16  1  0  0  0  0
 24 13  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  1  0  0  0
 29  9  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 22  1  0  0  0  0
 34 30  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37  1  1  6  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 19  2  0  0  0  0
 39 34  1  0  0  0  0
 40 19  1  0  0  0  0
 40 35  2  0  0  0  0
 41 20  2  0  0  0  0
 41 30  1  0  0  0  0
 42 20  1  0  0  0  0
 42 35  1  0  0  0  0
 36 42  1  1  0  0  0
 43 23  1  0  0  0  0
 44 29  2  0  0  0  0
 31 45  1  6  0  0  0
 32 46  1  6  0  0  0
 33 47  1  6  0  0  0
 48 18  1  0  0  0  0
 48 29  1  0  0  0  0
 49 28  1  0  0  0  0
 49 36  1  0  0  0  0
 22 50  1  1  0  0  0
 25 51  1  1  0  0  0
 26 52  1  6  0  0  0
 27 53  1  1  0  0  0
 28 54  1  6  0  0  0
 31 55  1  1  0  0  0
 32 56  1  1  0  0  0
 33 57  1  1  0  0  0
 36 58  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02323

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCCCCCCC(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1

> <INCHI_KEY>
CKSDYJASHNGOOS-KTXOUVACSA-N

> <FORMULA>
C37H51N5O7

> <MOLECULAR_WEIGHT>
677.8301

> <EXACT_MASS>
677.378849011

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007754366611489182

> <JCHEM_AVERAGE_POLARIZABILITY>
76.8764042479822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,2S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]nonanoate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.920288962666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459861086081261

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323850237119037

> <JCHEM_PKA_STRONGEST_BASIC>
3.938779381889931

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
182.55310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02323

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
EM-1745

$$$$