17753791
  -OEChem-10051719503D

 43 45  0     1  0  0  0  0  0999 V2000
    4.3066    0.4718   -0.7439 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.9958    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -3.1736   -0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -4.0262    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -0.3822    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    1.2470   -1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -0.4514   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.1120    0.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.9243   -0.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.6478    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652    1.5752    0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    1.1773    0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    3.2038   -0.8251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -2.3610   -0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6330   -3.1267   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7413   -1.3261    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5005   -2.0214    0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4469   -1.3988   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.1483    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.9842   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.4151   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    1.9272   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.0455    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    2.3302    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    3.6642    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.8801   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -3.7114   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.7245    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.3608    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -2.1563   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.9461   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.8801   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661   -4.4651    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.0452   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923    1.2468    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -0.6181    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    2.5083    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.7447    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    3.7655   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595    3.5540   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    3.5251    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    4.2613    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    4.2337    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 35  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COS(=O)(=O)NCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

> <INCHI_KEY>
ONCSLXAPOGUODU-WOUKDFQISA-N

> <FORMULA>
C12H18N6O6S

> <MOLECULAR_WEIGHT>
374.373

> <EXACT_MASS>
374.100853028

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008210566052876152

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19761677869438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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 N-ethylsulfamate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.0303700303333327

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554539950970348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.744459303665343

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387629815199974

> <JCHEM_POLAR_SURFACE_AREA>
174.70999999999998

> <JCHEM_REFRACTIVITY>
84.36809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$