PC-Compounds ::= {
{
id {
id cid 4184
},
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,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
element {
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
3,
5,
8,
4,
7,
12,
4,
6,
21,
22,
23,
7,
24,
25,
9,
13,
26,
27,
11,
14,
10,
15,
11,
28,
29,
16,
30,
31,
32,
17,
33,
19,
34,
18,
35,
20,
36,
18,
37,
38,
20,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 4,
bottom 6,
below 21,
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,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 45438, 10, -4 },
{ 2843, 10, -3 },
{ 36428, 10, -4 },
{ 27732, 10, -4 },
{ 46376, 10, -4 },
{ 34203, 10, -4 },
{ 37815, 10, -4 },
{ 54447, 10, -4 },
{ 40438, 10, -4 },
{ 50438, 10, -4 },
{ 56673, 10, -4 },
{ 20146, 10, -4 },
{ 2388, 10, -3 },
{ 61973, 10, -4 },
{ 36782, 10, -4 },
{ 66578, 10, -4 },
{ 2, 10, 0 },
{ 26494, 10, -4 },
{ 7195, 10, -3 },
{ 74268, 10, -4 },
{ 30674, 10, -4 },
{ 25255, 10, -4 },
{ 21708, 10, -4 },
{ 48984, 10, -4 },
{ 52364, 10, -4 },
{ 34209, 10, -4 },
{ 42167, 10, -4 },
{ 56024, 10, -4 },
{ 49058, 10, -4 },
{ 16674, 10, -4 },
{ 1501, 10, -3 },
{ 23619, 10, -4 },
{ 20071, 10, -4 },
{ 60524, 10, -4 },
{ 40704, 10, -4 },
{ 67887, 10, -4 },
{ 13866, 10, -4 },
{ 24252, 10, -4 },
{ 76478, 10, -4 },
{ 80185, 10, -4 }
},
y {
{ -7951, 10, -4 },
{ -1974, 10, -3 },
{ -3612, 10, -4 },
{ -9347, 10, -4 },
{ -18325, 10, -4 },
{ 6137, 10, -4 },
{ -24259, 10, -4 },
{ -3612, 10, -4 },
{ 13955, 10, -4 },
{ 13955, 10, -4 },
{ 6137, 10, -4 },
{ -25341, 10, -4 },
{ 753, 10, -3 },
{ -10814, 10, -4 },
{ 23709, 10, -4 },
{ 936, 10, -3 },
{ 17197, 10, -4 },
{ 25341, 10, -4 },
{ -7821, 10, -4 },
{ 2334, 10, -4 },
{ -1303, 10, -4 },
{ -3663, 10, -4 },
{ -10815, 10, -4 },
{ -2395, 10, -3 },
{ -16718, 10, -4 },
{ -29302, 10, -4 },
{ -28675, 10, -4 },
{ 16645, 10, -4 },
{ 2, 10, 0 },
{ -20205, 10, -4 },
{ -28814, 10, -4 },
{ -30477, 10, -4 },
{ 2639, 10, -4 },
{ -16842, 10, -4 },
{ 28511, 10, -4 },
{ 1542, 10, -3 },
{ 18098, 10, -4 },
{ 31121, 10, -4 },
{ -12055, 10, -4 },
{ 4185, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
6,
6,
8,
8,
9,
11,
13,
14,
15,
16,
17,
19
},
aid2 {
4,
9,
13,
11,
14,
15,
16,
17,
19,
18,
20,
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 { 342, 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 2
},
{
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 '00000371E07B00000000000000000000000000000000000000003C60
80000580000000014000001C00000000000C28C1180432C0830000008002244240008200002102
00088800086488086022C09191942008608000C8C8071080C00E80000000001200000000000000
240000000000000000'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-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(
19),8,10,12,15,17-hexaene"
},
{
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-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(
19),8,10,12,15,17-hexaene"
},
{
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-methyl-2,5-diazatetracyclo[13.4.0.02,7.0
8,13]nonadeca-1(19),8,10,12,15,17-hexaene"
},
{
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-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(
19),8,10,12,15,17-hexaene"
},
{
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-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(
19),8,10,12,15,17-hexaene"
},
{
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-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(
19),8,10,12,15,17-hexaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-
2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UEQUQVLFIPOEMF-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 { 34, 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 "264.162648646"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H20N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "264.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42"
},
{
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 { 65, 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 "264.162648646"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}