Mrv1909 12181922012D          

 23 26  0  0  0  0            999 V2000
   -1.0462    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -0.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    1.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.0139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0462    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3568    0.5607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4644   -0.2571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5695   -1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
 11  5  1  6  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  6  0  0  0
 18 19  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12405

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12405

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Triciribine

> <SYNONYMS>
Pentaazacentopthylene; TCN; Triciribina; Triciribine; Triciribinum

> <SALTS>
Triciribine phosphate

$$$$