PC-Compounds ::= {
{
id {
id cid 11194301
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
},
element {
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8
},
aid2 {
2,
3,
4,
9,
3,
5,
10,
6,
11,
5,
7,
12,
8,
13,
7,
8,
14,
8,
15,
16
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 4,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 3,
bottom 5,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 8,
bottom 6,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 6,
below 16,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 38193, 10, -4 },
{ 28863, 10, -4 },
{ -8933, 10, -4 },
{ 48773, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 }
},
y {
{ 0, 10, 0 },
{ -235, 10, -2 },
{ -18, 10, -1 },
{ -215, 10, -2 },
{ -435, 10, -2 },
{ -4, 10, 0 },
{ -38, 10, -1 },
{ -635, 10, -2 },
{ -2, 10, 0 },
{ -415, 10, -2 },
{ -13202, 10, -4 },
{ -19289, 10, -4 },
{ -45215, 10, -4 },
{ -42718, 10, -4 },
{ -615, 10, -2 },
{ -835, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
1,
1,
2,
7,
8,
8
},
aid2 {
2,
9,
10,
15,
7,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 176, 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 '00000371C070000000000000000000000000183060C1830000000000
00000000000000000000001800000000000D008000000000000000000000000000000000000000
000000000000000000020000000000000000000000010080C00E80000000000000008000040000
200001000008000000'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 "(2S,4S,6S,8S)-pentacyclo[3.3.0.02,4.03,7.06,8]octane"
},
{
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 "(2S,4S,6S,8S)-pentacyclo[3.3.0.02,4.03,7.06,8]octane"
},
{
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 "(2S,4S,6S,8S)-pentacyclo[3.3.0
.02,4.03,7.06,8]octane"
},
{
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 "(2S,4S,6S,8S)-pentacyclo[3.3.0.02,4.03,7.06,8]octane"
},
{
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 "(2S,4S,6S,8S)-pentacyclo[3.3.0.02,4.03,7.06,8]octane"
},
{
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 "(2S,4S,6S,8S)-pentacyclo[3.3.0.02,4.03,7.06,8]octane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H8/c1-2-5(1)6-3-4(6)8(2)7(1)3/h1-8H/t1-,2-,3-,4
-,5?,6?,7?,8?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YIJMEXRVJPVGIY-FLFADRTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "104.062600255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "104.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C12C3C4C3C5C4C1C25"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[C@H]12[C@H]3C1C4[C@@H]5[C@@H]4C3C25"
},
{
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 "104.062600255"
}
},
count {
heavy-atom 8,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}