Mrv1652306242104313D          

 35 36  0  0  0  0            999 V2000
    8.6166    2.2342    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    1.5915    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8287    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.1717    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.5969    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -1.2615   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.0377   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -1.4161   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.0603   -0.9026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6648    0.4099   -2.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.5880    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1758    0.3545    1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.3836    0.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2264   -0.0014    1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2303   -0.3433    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.8300    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4664   -0.3284   -0.8862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3904    0.8464   -0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0042    0.6570    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    1.4653    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -0.5867    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058    2.7998    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -3.1131   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -1.9464   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.4858   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.9507   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.6058   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -1.4488    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    1.0755    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.3481    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -1.8957    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.1459   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -0.0571   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    0.8525   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    1.7633   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 11  1  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  0  0  0  0
 11 27  1  1  0  0  0
 13 28  1  6  0  0  0
 14 29  1  1  0  0  0
 15 30  1  0  0  0  0
 16 31  1  6  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(\[H])C#CC#CC#C[H])[C@]1([H])O[C@@]1([H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-2-3-4-5-6-7-8-11(17)15-16(21-15)14(19)12-9-10-13(18)20-12/h1,7-8,11-12,14-17,19H,9-10H2/b8-7-/t11-,12+,14-,15+,16+/m1/s1

> <INCHI_KEY>
WXWUUBHVPFQANA-HVBFKWMQSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19970801531277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-[(R)-hydroxy[(2S,3S)-3-[(1R,2Z)-1-hydroxynon-2-en-4,6,8-triyn-1-yl]oxiran-2-yl]methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.5526688886666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799370368044876

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.005515538229925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3705870451020443

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
75.34379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(R)-hydroxy[(2S,3S)-3-[(1R,2Z)-1-hydroxynon-2-en-4,6,8-triyn-1-yl]oxiran-2-yl]methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0018157

> <GENERIC_NAME>
Collimonin A

$$$$