447377
  -OEChem-12181917103D

 48 50  0     1  0  0  0  0  0999 V2000
    3.4066   -1.2758   -1.1558 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    1.6754    2.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -1.3416    0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -2.9511   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -4.1172    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -1.6284   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -0.4843   -2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -2.5046   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.7941   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.0272    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    1.8805   -1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    0.2164    0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -0.2716   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    2.3170    0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    3.8836   -1.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019    2.6485   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.4982   -0.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0455   -3.5144    0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7981   -1.3246    0.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1464   -2.6394    0.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1351   -2.4608   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    0.6258    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.7679   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.8047   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    2.6663   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    1.1312    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    1.1554   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.8099    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7436    2.6628    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.2349   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -4.3138   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -1.4256    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -3.0076    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.9833   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -3.4313   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -3.2313    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -4.7265    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.4887   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681   -0.7434    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381    0.8836    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    1.0483    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    4.1461   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582    4.4923   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    3.1194    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    3.4712    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    3.4044   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    3.1027    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.4138    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2 29  1  0  0  0  0
  2 48  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  9 27  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 39  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 25  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 28  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CS)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

> <INCHI_KEY>
FTSDEWPMACCNGN-YTMOPEAISA-N

> <FORMULA>
C13H19N7O7S2

> <MOLECULAR_WEIGHT>
449.463

> <EXACT_MASS>
449.078737377

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7666388468263582

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75906051617562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-sulfanylpropan-1-one

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.8444805830184063

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.992164637892147

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.70087718308616

> <JCHEM_PKA_STRONGEST_BASIC>
6.467558778952404

> <JCHEM_POLAR_SURFACE_AREA>
217.8

> <JCHEM_REFRACTIVITY>
99.86859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$