PC-Compounds ::= {
{
id {
id cid 4868274
},
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,
27,
28,
29,
30
},
element {
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14
},
aid2 {
2,
3,
4,
5,
3,
4,
5,
4,
6,
6,
7,
15,
8,
16,
8,
9,
17,
10,
18,
11,
19,
20,
12,
21,
22,
12,
13,
23,
14,
24,
25,
26,
27,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 10,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 13,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 11,
bottom 14,
below 24,
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,
27,
28,
29,
30
},
conformers {
{
x {
{ 2, 10, 0 },
{ 27071, 10, -4 },
{ 34142, 10, -4 },
{ 27071, 10, -4 },
{ 39713, 10, -4 },
{ 39713, 10, -4 },
{ 52527, 10, -4 },
{ 52527, 10, -4 },
{ 61849, 10, -4 },
{ 61849, 10, -4 },
{ 69918, 10, -4 },
{ 69918, 10, -4 },
{ 788, 10, -2 },
{ 788, 10, -2 },
{ 39642, 10, -4 },
{ 39642, 10, -4 },
{ 53075, 10, -4 },
{ 53075, 10, -4 },
{ 58639, 10, -4 },
{ 66387, 10, -4 },
{ 66387, 10, -4 },
{ 58639, 10, -4 },
{ 70347, 10, -4 },
{ 70347, 10, -4 },
{ 7595, 10, -3 },
{ 84306, 10, -4 },
{ 81649, 10, -4 },
{ 81649, 10, -4 },
{ 84306, 10, -4 },
{ 7595, 10, -3 }
},
y {
{ 0, 10, 0 },
{ -7071, 10, -4 },
{ 0, 10, 0 },
{ 7071, 10, -4 },
{ -14632, 10, -4 },
{ 14632, 10, -4 },
{ -7365, 10, -4 },
{ 7365, 10, -4 },
{ -10653, 10, -4 },
{ 10653, 10, -4 },
{ -4942, 10, -4 },
{ 4942, 10, -4 },
{ -9538, 10, -4 },
{ 9538, 10, -4 },
{ -20832, 10, -4 },
{ 20832, 10, -4 },
{ -13541, 10, -4 },
{ 13541, 10, -4 },
{ -15957, 10, -4 },
{ -14877, 10, -4 },
{ 14877, 10, -4 },
{ 15957, 10, -4 },
{ -11128, 10, -4 },
{ 11128, 10, -4 },
{ -15044, 10, -4 },
{ -12387, 10, -4 },
{ -4031, 10, -4 },
{ 4031, 10, -4 },
{ 12387, 10, -4 },
{ 15044, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
7,
8,
11,
12
},
aid2 {
9,
10,
13,
14
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 392, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E070000000000000000000000000183060C0000000003060
C1800000000000C00000001800000000000F008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200001000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]do
decane"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]do
decane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]dodecane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]do
decane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]do
decane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "10,11-dimethylheptacyclo[6.4.0.02,4.03,5.03,6.04,6.05,7]do
decane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16/c1-5-3-7-8(4-6(5)2)10-13-11-9(7)12(11,13)1
4(10,11)13/h5-10H,3-4H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VADHSZGWXFVXSY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "184.125200510"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "184.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C(CC1C)C3C45C36C47C56C72"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C(CC1C)C3C45C36C47C56C72"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "184.125200510"
}
},
count {
heavy-atom 14,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}