PC-Compounds ::= {
{
id {
id cid 14008926
},
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,
31
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19
},
aid2 {
2,
3,
5,
4,
6,
8,
9,
7,
14,
10,
12,
11,
15,
10,
20,
21,
11,
16,
13,
17,
22,
23,
13,
24,
25,
18,
26,
18,
27,
19,
28,
19,
29,
30,
31
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
31
},
conformers {
{
x {
{ 46153, 10, -4 },
{ 54814, 10, -4 },
{ 37493, 10, -4 },
{ 63408, 10, -4 },
{ 46314, 10, -4 },
{ 54814, 10, -4 },
{ 63543, 10, -4 },
{ 37493, 10, -4 },
{ 28393, 10, -4 },
{ 55085, 10, -4 },
{ 46153, 10, -4 },
{ 37334, 10, -4 },
{ 28313, 10, -4 },
{ 72233, 10, -4 },
{ 63522, 10, -4 },
{ 28911, 10, -4 },
{ 2, 10, 0 },
{ 7229, 10, -3 },
{ 20256, 10, -4 },
{ 65789, 10, -4 },
{ 69628, 10, -4 },
{ 55284, 10, -4 },
{ 46153, 10, -4 },
{ 37358, 10, -4 },
{ 22932, 10, -4 },
{ 77572, 10, -4 },
{ 63485, 10, -4 },
{ 28957, 10, -4 },
{ 14534, 10, -4 },
{ 77665, 10, -4 },
{ 14949, 10, -4 }
},
y {
{ -2225, 10, -4 },
{ 2775, 10, -4 },
{ 2775, 10, -4 },
{ -2172, 10, -4 },
{ -1264, 10, -3 },
{ 12776, 10, -4 },
{ -12088, 10, -4 },
{ 12776, 10, -4 },
{ -2293, 10, -4 },
{ -17267, 10, -4 },
{ 17776, 10, -4 },
{ -17917, 10, -4 },
{ -12709, 10, -4 },
{ 2767, 10, -4 },
{ 17917, 10, -4 },
{ 17745, 10, -4 },
{ 2989, 10, -4 },
{ 12879, 10, -4 },
{ 12903, 10, -4 },
{ -17867, 10, -4 },
{ -10904, 10, -4 },
{ -23464, 10, -4 },
{ 23976, 10, -4 },
{ -24117, 10, -4 },
{ -15788, 10, -4 },
{ -384, 10, -4 },
{ 24117, 10, -4 },
{ 23945, 10, -4 },
{ 63, 10, -4 },
{ 1597, 10, -3 },
{ 16108, 10, -4 }
},
style {
annotation {
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,
5,
6,
6,
8,
8,
9,
9,
12,
14,
15,
16,
17
},
aid2 {
2,
3,
5,
4,
6,
8,
9,
14,
12,
11,
15,
11,
16,
13,
17,
13,
18,
18,
19,
19
}
}
}
}
}
},
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 { 443, 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 '00000371C07800000000000000000000000000000000000000003060
C1020000000000C15400001800000000000C008018003000C00000008002204200000200002000
000888000000880820228011108020002080000888070080C00EC0000200001000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,
8,11,13,15(19),16-nonaene"
},
{
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 "pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,
8,11,13,15(19),16-nonaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "pentacyclo[13.3.1.05,18.08,17.0
11,16]nonadeca-1,3,5(18),6,8,11,13,15(19),16-nonaene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,
8,11,13,15(19),16-nonaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,
8,11,13,15(19),16-nonaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,
8,11,13,15(19),16-nonaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H12/c1-3-12-7-9-14-10-8-13-4-2-6-16-11-15(5-1)
17(12)19(14)18(13)16/h1-7,9-11H,8H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QFPJPOONTXRLHG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 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 "240.093900383"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C=C2C=CC3=C4C2=C5C1=CC=CC5=CC4=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C=C2C=CC3=C4C2=C5C1=CC=CC5=CC4=CC=C3"
},
{
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 "240.093900383"
}
},
count {
heavy-atom 19,
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
}
}
}