PC-Compounds ::= {
{
id {
id cid 11831840
},
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,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
2,
3,
6,
4,
7,
5,
8,
5,
9,
10,
14,
19,
12,
20,
13,
15,
11,
17,
16,
18,
12,
21,
23,
14,
22,
24,
16,
25,
27,
18,
26,
28,
20,
29,
30
},
order {
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
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 {
{ 52158, 10, -4 },
{ 49068, 10, -4 },
{ 44068, 10, -4 },
{ 39068, 10, -4 },
{ 35978, 10, -4 },
{ 62206, 10, -4 },
{ 54414, 10, -4 },
{ 47487, 10, -4 },
{ 33721, 10, -4 },
{ 25929, 10, -4 },
{ 3886, 10, -3 },
{ 49276, 10, -4 },
{ 57096, 10, -4 },
{ 64141, 10, -4 },
{ 3104, 10, -3 },
{ 23994, 10, -4 },
{ 23791, 10, -4 },
{ 2, 10, 0 },
{ 68136, 10, -4 },
{ 64344, 10, -4 },
{ 35739, 10, -4 },
{ 58786, 10, -4 },
{ 52397, 10, -4 },
{ 70065, 10, -4 },
{ 29081, 10, -4 },
{ 19904, 10, -4 },
{ 18071, 10, -4 },
{ 13846, 10, -4 },
{ 7429, 10, -3 },
{ 68231, 10, -4 }
},
y {
{ -5118, 10, -4 },
{ 4393, 10, -4 },
{ -10996, 10, -4 },
{ 4393, 10, -4 },
{ -5118, 10, -4 },
{ -5855, 10, -4 },
{ 13332, 10, -4 },
{ -20231, 10, -4 },
{ 13332, 10, -4 },
{ -5855, 10, -4 },
{ 22393, 10, -4 },
{ 22393, 10, -4 },
{ -22393, 10, -4 },
{ -15512, 10, -4 },
{ -22393, 10, -4 },
{ -15512, 10, -4 },
{ 11626, 10, -4 },
{ 2291, 10, -4 },
{ 2291, 10, -4 },
{ 11626, 10, -4 },
{ 2775, 10, -3 },
{ -28358, 10, -4 },
{ 2775, 10, -3 },
{ -17342, 10, -4 },
{ -28275, 10, -4 },
{ 16457, 10, -4 },
{ -17342, 10, -4 },
{ 1539, 10, -4 },
{ 1539, 10, -4 },
{ 16457, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
15,
17,
19
},
aid2 {
2,
3,
6,
4,
7,
5,
8,
5,
9,
10,
14,
19,
12,
20,
13,
15,
11,
17,
16,
18,
12,
14,
16,
18,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 303, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07800000000000000000000000000000001800000003060
C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000
000888000000880820228011108020002080000888070080C00EC0000200001000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4
(17),5,7(16),8,10(15),11,13,19-decaene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.010,15.014,18]eicosa-1(18),2,
4(17),5,7(16),8,10(15),11,13,19-decaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.01
0,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-dec
aene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4
(17),5,7(16),8,10(15),11,13,19-decaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4
(17),5,7(16),8,10(15),11,13,19-decaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "hexacyclo[11.5.2.04,17.07,16.010,15.014,18]eicosa-1(18),2,
4(17),5,7(16),8,10(15),11,13,19-decaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-
17(12)19(14)20(15)18(13)16/h1-10H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VXRUJZQPKRBJKH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.078250319"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.078250319"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}