447145
  -OEChem-10051720343D

 49 51  0     1  0  0  0  0  0999 V2000
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    3.1537    0.4999   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    3.4070    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    3.2303   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -1.4784   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378   -2.3961    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -2.9550    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -4.0474   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    1.3499    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    0.5360    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -3.5471   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -1.8665   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.7501   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.8826    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    2.4718   -0.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -0.5076    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.6908   -0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    2.1258    0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2750    2.1708    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1807    1.4434   -0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4478    0.8381   -0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8838   -0.2873    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.2502   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.5335    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.2229   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.4770   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.3002    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0386    2.5994   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.6489    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.5495    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -2.3285   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    1.5206    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    2.3324    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    2.1508   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    0.9102   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.4499    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -0.0447    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    3.8286    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    3.2014   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.1662    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.3823    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    0.2414   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    3.5597   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -1.5029    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3689   -3.0795    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -3.7493    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    1.9082    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -3.9945   -1.8043 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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
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 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04418

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
OFBHPPMPBOJXRT-VWJPMABRSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.896221557728186

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41220188691169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-4.966493556760103

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.1273896407472517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2193565473234955

> <JCHEM_PKA_STRONGEST_BASIC>
4.500434259987717

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.17579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$