54325748
  -OEChem-10051720033D

 58 60  0     1  0  0  0  0  0999 V2000
   -1.9322   -1.9196   -1.1403 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.7620   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -4.3749   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -2.5647    1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.0298   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.1264    0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.3198   -0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    2.6439    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931    4.3577    0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229    5.3242   -0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6243   -2.8028    0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.5343    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3211   -2.2898    0.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5496   -2.9602   -0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -1.4511   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7515   -2.5792    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7593   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.8944   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.0564    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -1.6293   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -0.2439    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    0.7569   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    2.1260    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    3.0170    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -2.6100    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    3.0707   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    1.3377   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -2.5567    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    4.4584    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -4.1268    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.7803    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.6510   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.6979   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.8136    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -3.4591    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -5.1426   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -3.1882    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.5753   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.1656    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -0.3145    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.3414   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.8853   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.5655    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570    2.0049    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -3.5686   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    2.6218   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.1704   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.0747   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -3.3151    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.5899    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    4.9276    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    4.3654    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    4.6387    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.0370    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    5.4404   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    6.2532   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478   -2.7272    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   -3.7645   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
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  7 27  1  0  0  0  0
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  9 54  1  0  0  0  0
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 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CSC(CCCCCN)=CCN)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1

> <INCHI_KEY>
SUUGLGYBZXSJAA-SCFUHWHPSA-N

> <FORMULA>
C18H29N7O3S

> <MOLECULAR_WEIGHT>
423.533

> <EXACT_MASS>
423.205258519

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.004592243305089

> <JCHEM_AVERAGE_POLARIZABILITY>
45.726011149695864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(1,8-diaminooct-2-en-3-yl)sulfanyl]methyl}oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0311628239999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.012600700922516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474525701572299

> <JCHEM_PKA_STRONGEST_BASIC>
10.303504083019826

> <JCHEM_POLAR_SURFACE_AREA>
171.34999999999997

> <JCHEM_REFRACTIVITY>
114.70699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$