Mrv1909 12181922102D          

 34 36  0  0  0  0            999 V2000
    1.0425    1.5641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    3.4992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    2.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -2.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -3.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    0.5231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8314    1.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0471    0.9334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3788    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    2.1949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0475    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -3.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -3.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.3491    0.0000 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
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  6  0  0  0
  6 21  1  0  0  0  0
  9 27  2  0  0  0  0
 19 10  1  1  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 30  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 31  1  0  0  0  0
 15 32  1  0  0  0  0
 28 16  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02684

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02684

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(L-Cysteinylsulfamoyl)adenosine

> <SYNONYMS>
5'-O-(N-(L-Cysteinyl)-sulfamoyl)adenosine

$$$$