Mrv1652310031620212D          

 36 39  0  0  1  0            999 V2000
   -0.9754    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2450    2.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    3.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    3.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  1  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
  7 19  1  6  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 16 22  1  6  0  0  0
 23  5  1  0  0  0  0
  8 24  1  1  0  0  0
 11 25  1  1  0  0  0
 12 26  1  6  0  0  0
 13 27  1  6  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 16  1  0  0  0  0
  7 30  1  1  0  0  0
  8 31  1  6  0  0  0
  9 32  1  6  0  0  0
 11 33  1  6  0  0  0
 12 34  1  1  0  0  0
 13 35  1  1  0  0  0
 16 36  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0011596

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(O)C=C[C@]([H])(NCC2=CN(C3=C2C(O)=NC(=N)N3)[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16-/m0/s1

> <INCHI_KEY>
QQXQGKSPIMGUIZ-OUWIPKMASA-N

> <FORMULA>
C17H23N5O7

> <MOLECULAR_WEIGHT>
409.399

> <EXACT_MASS>
409.159748101

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05995219211213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.1324971233672456

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.391232200336308

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956593406830971

> <JCHEM_PKA_STRONGEST_BASIC>
7.699111002921882

> <JCHEM_POLAR_SURFACE_AREA>
195.80999999999997

> <JCHEM_REFRACTIVITY>
110.571

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-4-hydroxy-2-imino-1H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011596

> <GENERIC_NAME>
Queuosine

$$$$