14178852
  -OEChem-04262410572D

 42 46  0     1  0  0  0  0  0999 V2000
    3.7771   -0.8308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    2.0670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -3.0782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    0.3725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    3.0782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    2.4904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -1.5360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8208   -2.1856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.2397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    1.0923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6623   -2.9281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -0.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -0.4569    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2330    0.4828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3560   -1.4075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7323   -0.3734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5183    0.1352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2595    1.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2198   -2.0788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8255   -0.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3274   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542   -1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -2.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -2.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    1.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    1.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467   -2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 18  2  1  6  0  0  0
 19  3  1  6  0  0  0
 20  4  1  6  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14178852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4AAAHgAAAAAAAAAAAAAAAAYMECAAgQAAAAAAYAAAAAAAAGAIAAAAADQKAAIAAAAAAAACAAABAAAAAAAAgAAAACEAAAggAAAIBAAAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAARAASIACAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,6<I>S</I>,9<I>R</I>,14<I>R</I>)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.1<SUP>6,9</SUP>.0<SUP>2,13</SUP>.0<SUP>5,10</SUP>]octadeca-7,15-diene

> <PUBCHEM_IUPAC_NAME>
(1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecakis(chloranyl)pentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5?,6?,7?,8?,13-,14-,15+,16+

> <PUBCHEM_IUPAC_INCHIKEY>
UGQQAJOWXNCOPY-MZZULMBRSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
653.711282

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12Cl12

> <PUBCHEM_MOLECULAR_WEIGHT>
653.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2C(CCC3C1[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]5(C(=C([C@]2(C5(Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
647.720133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
13  21  3
14  22  3
15  23  3
16  24  3
18  2  6
19  3  6
20  4  6

$$$$