PC-Compounds ::= {
{
id {
id cid 5389004
},
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,
41,
42,
43,
44,
45,
46
},
element {
o,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
17,
7,
10,
11,
8,
10,
12,
9,
11,
13,
6,
14,
39,
7,
8,
9,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
13,
35,
36,
37,
38,
15,
40,
16,
17,
18,
20,
19,
21,
22,
21,
41,
23,
42,
43,
24,
44,
24,
45,
46
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 14,
ltop 5,
lbottom 40,
right 15,
rtop 17,
rbottom 16,
parity opposite,
type planar
}
},
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,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 55161, 10, -4 },
{ 89802, 10, -4 },
{ 103462, 10, -4 },
{ 81142, 10, -4 },
{ 63821, 10, -4 },
{ 72482, 10, -4 },
{ 81142, 10, -4 },
{ 91445, 10, -4 },
{ 72482, 10, -4 },
{ 99593, 10, -4 },
{ 89802, 10, -4 },
{ 9839, 10, -3 },
{ 88335, 10, -4 },
{ 55161, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 38001, 10, -4 },
{ 2918, 10, -3 },
{ 2008, 10, -3 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 85127, 10, -4 },
{ 77156, 10, -4 },
{ 96879, 10, -4 },
{ 89449, 10, -4 },
{ 66376, 10, -4 },
{ 70361, 10, -4 },
{ 105701, 10, -4 },
{ 99878, 10, -4 },
{ 91923, 10, -4 },
{ 95908, 10, -4 },
{ 97855, 10, -4 },
{ 104304, 10, -4 },
{ 83113, 10, -4 },
{ 90466, 10, -4 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 37841, 10, -4 },
{ 43406, 10, -4 },
{ 23811, 10, -4 },
{ 14747, 10, -4 },
{ 29045, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 21076, 10, -4 },
{ 1076, 10, -4 },
{ -10954, 10, -4 },
{ -13924, 10, -4 },
{ 6076, 10, -4 },
{ 1076, 10, -4 },
{ 6076, 10, -4 },
{ 4005, 10, -4 },
{ -8924, 10, -4 },
{ -1576, 10, -4 },
{ -8924, 10, -4 },
{ -19738, 10, -4 },
{ -21076, 10, -4 },
{ 1076, 10, -4 },
{ 6076, 10, -4 },
{ 1076, 10, -4 },
{ 16076, 10, -4 },
{ 6076, 10, -4 },
{ 21076, 10, -4 },
{ -9339, 10, -4 },
{ 16076, 10, -4 },
{ 1008, 10, -4 },
{ -14616, 10, -4 },
{ -9408, 10, -4 },
{ 10826, 10, -4 },
{ 10826, 10, -4 },
{ 699, 10, -3 },
{ 9875, 10, -4 },
{ -7847, 10, -4 },
{ -1475, 10, -3 },
{ -511, 10, -4 },
{ 4617, 10, -4 },
{ -1475, 10, -3 },
{ -7847, 10, -4 },
{ -25915, 10, -4 },
{ -216, 10, -2 },
{ -2442, 10, -3 },
{ -26899, 10, -4 },
{ 12276, 10, -4 },
{ -5124, 10, -4 },
{ 27276, 10, -4 },
{ -12376, 10, -4 },
{ 19176, 10, -4 },
{ 417, 10, -3 },
{ -20816, 10, -4 },
{ -12487, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
18,
20,
22,
23
},
aid2 {
18,
20,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 582, 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 5
},
{
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 1
},
{
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 2
},
{
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 '00000371E07BA0000000000000000000000000000000000000003C58
8100058B000000810000001E00100000000C8CC19804310083C000008802A05640000200002000
000888810800C88860328055109420002890028889C70888808E80000000001000000000000000
200000000000000000'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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino
)methylene]naphthalen-2-one"
},
{
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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino
)methylidene]-2-naphthalenone"
},
{
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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8
]undecan-8-ylamino)methylidene]naphthalen-2-one"
},
{
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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino
)methylidene]naphthalen-2-one"
},
{
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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino
)methylidene]naphthalen-2-one"
},
{
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 "(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino
)methylene]naphthalen-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N4O/c24-18-6-5-15-3-1-2-4-16(15)17(18)9-20-
19-10-21-7-8-22(11-19)14-23(12-19)13-21/h1-6,9,20H,7-8,10-14H2/b17-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LADFDDFQGSYKBA-MFOYZWKCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "322.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CC3(CN1CN(C3)C2)NC=C4C(=O)C=CC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2CC3(CN1CN(C3)C2)N/C=C/4\C(=O)C=CC5=CC=CC=C54"
},
{
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 { 388, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.17936134"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}