65399
  -OEChem-12181917013D

 39 42  0     1  0  0  0  0  0999 V2000
    2.5986    0.4503    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -2.1870   -1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.7708    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    2.9163    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.1851    0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -2.3497    0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.2935   -0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    1.6502   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -2.0293    0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    3.3537   -0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.5968    0.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5501   -0.8744   -0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9997   -0.6386   -0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8988    0.5426    0.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6401   -1.0203    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.8890   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.1256    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2089    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.1144   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.6910    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    2.0631   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -2.7576    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -0.0892   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.4671    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.1654   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.4644   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.4846    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    2.0318   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    1.9989   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.9330   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -2.8077   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -2.5011   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    2.8056    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -3.8233    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.7810   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -0.5512    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750   -0.7989   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    3.6219   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    4.1009   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(N)C2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C3=C2C1=NC=N3

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

> <INCHI_KEY>
HOGVTUZUJGHKPL-HTVVRFAVSA-N

> <FORMULA>
C13H16N6O4

> <MOLECULAR_WEIGHT>
320.309

> <EXACT_MASS>
320.123303019

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953240339864249

> <JCHEM_AVERAGE_POLARIZABILITY>
31.217090773163434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.464260068666667

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891820955765072

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455680319541395

> <JCHEM_PKA_STRONGEST_BASIC>
8.328725826951588

> <JCHEM_POLAR_SURFACE_AREA>
144.47

> <JCHEM_REFRACTIVITY>
90.55529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$