Mrv1652306242120413D          

 56 57  0  0  0  0            999 V2000
   -6.6385   -0.5714    3.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -1.0405    3.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5362   -0.0912    2.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1105   -0.4592    1.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4701    0.5131    0.8798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1954    0.4791   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.1294   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.2608   -1.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5544    0.6968   -2.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1689    0.5431   -3.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.9243   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.1438   -2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.2205   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -1.8901   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -1.3543   -1.7649 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0331   -1.3736   -0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2665   -0.5351    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9398   -0.4990    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -1.1143    2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    0.2150    2.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.2586    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    2.3395   -3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    2.7837   -3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    3.1075   -2.6446 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1393    4.5271   -1.6022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    2.9361   -3.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.0815   -2.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6262    0.2621    4.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207   -0.1379    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2703   -1.3970    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -1.0322    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576   -2.0318    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    0.9125    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.0555    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.5025    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.4345    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.5414    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.3937    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.7694   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.1164   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.2734   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.2807   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    0.0246   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.6405   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.7394   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -2.9532   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.3780   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -2.0596   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.3919   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -0.8788   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.5177    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.8948    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    0.2287    4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863   -0.6384    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.1980    4.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.2060   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  9  1  0  0  0  0
 27 24  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 10 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 27 56  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0021147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(\C(=C(\[H])/C(/[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C(=O)[C@@]2(Cl)O[C@@]12[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-13-/t19-,20-,21+/m0/s1

> <INCHI_KEY>
VQTGQBDTRZNQSB-ZKVKOFCJSA-N

> <FORMULA>
C21H29ClO5

> <MOLECULAR_WEIGHT>
396.91

> <EXACT_MASS>
396.1703517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11668172570771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (5Z)-7-[(1R,3E,4S,5S)-1-chloro-4-hydroxy-4-[(2Z)-oct-2-en-1-yl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]hept-5-enoate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.129732703666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.813924265019885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.754989526480302

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
107.76979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-epoxy-chlorovulone I

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0021147

> <GENERIC_NAME>
10,11-epoxychlorovulone

$$$$