PC-Compounds ::= {
{
id {
id cid 170361
},
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
},
element {
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16
},
aid2 {
9,
10,
25,
13,
15,
14,
16,
6,
7,
9,
17,
6,
8,
10,
18,
19,
20,
8,
11,
12,
21,
22,
23,
24,
13,
26,
14,
27,
14,
16,
28,
29
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 6,
top 7,
bottom 9,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 6,
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,
27,
28,
29
},
conformers {
{
x {
{ 92314, 10, -4 },
{ 3441, 10, -3 },
{ 27038, 10, -4 },
{ 71826, 10, -4 },
{ 74414, 10, -4 },
{ 67048, 10, -4 },
{ 58099, 10, -4 },
{ 54679, 10, -4 },
{ 84543, 10, -4 },
{ 8873, 10, -3 },
{ 51527, 10, -4 },
{ 4445, 10, -3 },
{ 41255, 10, -4 },
{ 37693, 10, -4 },
{ 23711, 10, -4 },
{ 2, 10, 0 },
{ 76849, 10, -4 },
{ 77561, 10, -4 },
{ 70226, 10, -4 },
{ 60916, 10, -4 },
{ 80697, 10, -4 },
{ 88952, 10, -4 },
{ 94809, 10, -4 },
{ 8854, 10, -3 },
{ 98303, 10, -4 },
{ 53715, 10, -4 },
{ 42397, 10, -4 },
{ 19744, 10, -4 },
{ 13898, 10, -4 }
},
y {
{ -1051, 10, -4 },
{ -20088, 10, -4 },
{ 167, 10, -4 },
{ 602, 10, -4 },
{ 10262, 10, -4 },
{ 20088, 10, -4 },
{ -5318, 10, -4 },
{ 4079, 10, -4 },
{ -7344, 10, -4 },
{ 8285, 10, -4 },
{ -13399, 10, -4 },
{ 6046, 10, -4 },
{ -1167, 10, -3 },
{ -1882, 10, -4 },
{ -18286, 10, -4 },
{ -8091, 10, -4 },
{ 4237, 10, -4 },
{ 15604, 10, -4 },
{ 25411, 10, -4 },
{ 21007, 10, -4 },
{ -12207, 10, -4 },
{ -11702, 10, -4 },
{ 9508, 10, -4 },
{ 14482, 10, -4 },
{ -2655, 10, -4 },
{ -19201, 10, -4 },
{ 11896, 10, -4 },
{ -23051, 10, -4 },
{ -699, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
5,
7,
7,
8,
11,
12,
13,
15
},
aid2 {
13,
15,
14,
16,
6,
6,
8,
11,
12,
13,
14,
14,
16
}
}
}
}
}
},
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 { 254, 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 3
},
{
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 1
},
{
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 '00000371C07300000000000000000000000000000001800000003C58
80000580000060B1F000001C00100000000D08C11E043CC0B2C81000A003346744008280243112
2008D8A03874980860E2C09191942008609000C8C8071080C00E88000040001000201000008000
200041000008000000'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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8
,10-pentaene"
},
{
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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8
,10-pentaene"
},
{
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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9<
/SUP>]hexadeca-2,4,6,8,10-pentaene"
},
{
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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8
,10-pentaene"
},
{
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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8
,10-pentaene"
},
{
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 "5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8
,10-pentaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-1
2(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JQSHBVHOMNKWFT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "211.110947427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H13N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "211.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CNCC1C3=CC4=NC=CN=C4C=C23"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CNCC1C3=CC4=NC=CN=C4C=C23"
},
{
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 { 378, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "211.110947427"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}