Mrv0541 02231217492D          

 37 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249    4.6624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    4.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9980    3.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    2.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    3.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  6 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04651

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

> <INCHI_KEY>
KBOGUFFJCBPJEH-SQGSUPJISA-N

> <FORMULA>
C20H30N7O8PS

> <MOLECULAR_WEIGHT>
559.533

> <EXACT_MASS>
559.161418173

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917637764668557

> <JCHEM_AVERAGE_POLARIZABILITY>
53.97045535742362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.131012457540333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.430749304354098

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9121773432583258

> <JCHEM_PKA_STRONGEST_BASIC>
3.9428630483477454

> <JCHEM_POLAR_SURFACE_AREA>
216.2

> <JCHEM_REFRACTIVITY>
130.60369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIOTINOL-5-AMP

$$$$