PC-Compounds ::= {
{
id {
id cid 5284458
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
element {
cl,
cl,
cl,
cl,
cl,
cl,
cl,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
14,
15,
15,
15,
16,
16,
16,
17,
17
},
aid2 {
8,
10,
11,
12,
12,
13,
13,
9,
11,
12,
14,
15,
16,
11,
13,
14,
18,
13,
17,
19,
20,
21,
22,
23,
24,
25,
26
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 8,
bottom 10,
below 18,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
conformers {
{
x {
{ 44375, 10, -4 },
{ 5214, 10, -3 },
{ 37186, 10, -4 },
{ 2449, 10, -3 },
{ 35145, 10, -4 },
{ 24968, 10, -4 },
{ 2, 10, 0 },
{ 46964, 10, -4 },
{ 60953, 10, -4 },
{ 49552, 10, -4 },
{ 42186, 10, -4 },
{ 33236, 10, -4 },
{ 29816, 10, -4 },
{ 63541, 10, -4 },
{ 70088, 10, -4 },
{ 59908, 10, -4 },
{ 72201, 10, -4 },
{ 4736, 10, -3 },
{ 67567, 10, -4 },
{ 75752, 10, -4 },
{ 7261, 10, -3 },
{ 53742, 10, -4 },
{ 5926, 10, -3 },
{ 66074, 10, -4 },
{ 77571, 10, -4 },
{ 72201, 10, -4 }
},
y {
{ -15864, 10, -4 },
{ 13114, 10, -4 },
{ 21941, 10, -4 },
{ -16973, 10, -4 },
{ -21941, 10, -4 },
{ 6018, 10, -4 },
{ -4636, 10, -4 },
{ -6205, 10, -4 },
{ -11293, 10, -4 },
{ 3455, 10, -4 },
{ 13281, 10, -4 },
{ -12125, 10, -4 },
{ -2728, 10, -4 },
{ -1634, 10, -4 },
{ -1536, 10, -3 },
{ -21238, 10, -4 },
{ 3366, 10, -4 },
{ 16696, 10, -4 },
{ -21024, 10, -4 },
{ -17882, 10, -4 },
{ -9696, 10, -4 },
{ -2059, 10, -3 },
{ -27404, 10, -4 },
{ -21886, 10, -4 },
{ 266, 10, -4 },
{ 9566, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
8,
10,
11
},
aid2 {
1,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 413, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07000000700000000000000000000000001830000003000
00000000000000000000001802000000000E038000C00200000000008002004200000000002000
000000400002080000020100000000000080000000010080C00F80000000000000000800244001
220009100048800200'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylene
-norbornane"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylene
bicyclo[2.2.1]heptane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptachloro-5,5-dimeth
yl-6-methylidenebicyclo[2.2.1]heptane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylide
nebicyclo[2.2.1]heptane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptakis(chloranyl)-5,5-dimethyl-6-m
ethylidene-bicyclo[2.2.1]heptane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4S)-1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylene
-norbornane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8
,16)17/h5H,1H2,2-3H3/t5?,7-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HBQPGVWPSQGTJK-AKHXFSBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.849444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H9Cl7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(=C)[C@@]2(C([C@@]1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.852394"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}