Mrv1572004221604542D          

 27 30  0  0  1  0            999 V2000
    3.3141    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -2.3759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7163   -1.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -1.1064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4473    0.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  1  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  4  2  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 13 19  1  1  0  0  0
 20  3  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  6  0  0  0
 23  6  1  0  0  0  0
 23 13  1  0  0  0  0
  6 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  1  0  0  0
 13 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018516

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C3C4=C(N=CN=C24)N(C)NC3=N)[C@]([H])(O)[C@]1([H])O

> <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>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.214458678673783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{5-imino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-2-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.2883588810000006

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.891821044788028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455681845623342

> <JCHEM_PKA_STRONGEST_BASIC>
8.347787996357004

> <JCHEM_POLAR_SURFACE_AREA>
139.75

> <JCHEM_REFRACTIVITY>
110.26440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{5-imino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,8(12),9-tetraen-2-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricirbine

> <CAS>
35943-35-2

$$$$