PC-Compounds ::= {
{
id {
id cid 11465183
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
26,
30,
5,
18,
19,
42,
16,
19,
12,
29,
33,
34,
31,
32,
55,
9,
11,
13,
10,
35,
36,
12,
37,
38,
12,
15,
14,
39,
16,
17,
17,
40,
18,
41,
20,
21,
22,
23,
24,
25,
31,
43,
32,
44,
27,
45,
28,
46,
27,
28,
47,
48,
30,
49,
50,
51,
52,
53,
54,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 13,
lbottom 17,
right 16,
rtop 18,
rbottom 4,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 48025, 10, -4 },
{ 151967, 10, -4 },
{ 92806, 10, -4 },
{ 94497, 10, -4 },
{ 142182, 10, -4 },
{ 29945, 10, -4 },
{ 124882, 10, -4 },
{ 129614, 10, -4 },
{ 139076, 10, -4 },
{ 144912, 10, -4 },
{ 129614, 10, -4 },
{ 139076, 10, -4 },
{ 120953, 10, -4 },
{ 112293, 10, -4 },
{ 120953, 10, -4 },
{ 103633, 10, -4 },
{ 112293, 10, -4 },
{ 102588, 10, -4 },
{ 87806, 10, -4 },
{ 110019, 10, -4 },
{ 77861, 10, -4 },
{ 11953, 10, -3 },
{ 10794, 10, -3 },
{ 71983, 10, -4 },
{ 73794, 10, -4 },
{ 5797, 10, -3 },
{ 62038, 10, -4 },
{ 63848, 10, -4 },
{ 34013, 10, -4 },
{ 43958, 10, -4 },
{ 126961, 10, -4 },
{ 115371, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 136565, 10, -4 },
{ 14445, 10, -3 },
{ 149521, 10, -4 },
{ 149521, 10, -4 },
{ 120953, 10, -4 },
{ 120953, 10, -4 },
{ 106924, 10, -4 },
{ 90284, 10, -4 },
{ 120819, 10, -4 },
{ 102043, 10, -4 },
{ 74505, 10, -4 },
{ 77438, 10, -4 },
{ 58393, 10, -4 },
{ 61326, 10, -4 },
{ 27997, 10, -4 },
{ 34445, 10, -4 },
{ 49974, 10, -4 },
{ 43525, 10, -4 },
{ 132858, 10, -4 },
{ 114082, 10, -4 },
{ 129489, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 40839, 10, -4 },
{ 39467, 10, -4 },
{ 30807, 10, -4 }
},
y {
{ 3094, 10, -4 },
{ 31891, 10, -4 },
{ -9748, 10, -4 },
{ 6344, 10, -4 },
{ 29829, 10, -4 },
{ 2241, 10, -3 },
{ -27743, 10, -4 },
{ 7277, 10, -4 },
{ 4229, 10, -4 },
{ 12276, 10, -4 },
{ 17276, 10, -4 },
{ 20324, 10, -4 },
{ 2277, 10, -4 },
{ 7277, 10, -4 },
{ 22276, 10, -4 },
{ 2277, 10, -4 },
{ 17276, 10, -4 },
{ -7669, 10, -4 },
{ -1088, 10, -4 },
{ -1436, 10, -3 },
{ -42, 10, -4 },
{ -1127, 10, -3 },
{ -24141, 10, -4 },
{ -8132, 10, -4 },
{ 9093, 10, -4 },
{ 2048, 10, -4 },
{ -7087, 10, -4 },
{ 10138, 10, -4 },
{ 13274, 10, -4 },
{ 12229, 10, -4 },
{ -17961, 10, -4 },
{ -30833, 10, -4 },
{ 23455, 10, -4 },
{ 305, 10, -2 },
{ -144, 10, -3 },
{ 1137, 10, -4 },
{ 8129, 10, -4 },
{ 16424, 10, -4 },
{ -3923, 10, -4 },
{ 28476, 10, -4 },
{ 20377, 10, -4 },
{ -15412, 10, -4 },
{ -5205, 10, -4 },
{ -26057, 10, -4 },
{ -13796, 10, -4 },
{ 14109, 10, -4 },
{ -12103, 10, -4 },
{ 15802, 10, -4 },
{ 11774, 10, -4 },
{ 7089, 10, -4 },
{ 13729, 10, -4 },
{ 18414, 10, -4 },
{ -16045, 10, -4 },
{ -36897, 10, -4 },
{ -31891, 10, -4 },
{ 29621, 10, -4 },
{ 24103, 10, -4 },
{ 17289, 10, -4 },
{ 26856, 10, -4 },
{ 35516, 10, -4 },
{ 34144, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
8,
8,
11,
13,
14,
15,
16,
21,
21,
24,
25,
26,
26
},
aid2 {
18,
19,
16,
19,
11,
13,
15,
14,
17,
17,
18,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 108, 10, 1 }
},
{
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 6
},
{
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 2
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000001020000003040
80000000000040010000001E00140000000C0CE19806330683D00400A102266666008208012022
000988802E0C980E66A284B91B973828E4C01198A80790D0020E20000000000000004000000000
000000000000000000'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 "N,N-dimethyl-2-[4-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-yl
idene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine"
},
{
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 "N,N-dimethyl-2-[4-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-yl
idene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine"
},
{
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 "N,N-dimethyl-2-[4-[(4E)-4-(1-nitroso-
2,3-dihydroinden-5-ylidene)-5-(1H-pyridin-4-ylidene)-1H-imidazol
-2-yl]phenoxy]ethanamine"
},
{
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 "N,N-dimethyl-2-[4-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-yl
idene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine"
},
{
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 "N,N-dimethyl-2-[4-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-yl
idene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine"
},
{
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 "dimethyl-[2-[4-[(4E)-4-(1-nitroso-2,3-dihydroinden-5-ylide
ne)-5-(1H-pyridin-4-ylidene)-2-imidazolin-2-yl]phenoxy]ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-2
9-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-
9,11-14,17,28H,6,10,15-16H2,1-2H3,(H,29,30)/b26-21+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DPCXEUSDRQOOGZ-YYADALCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "453.21647512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H27N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCOC1=CC=C(C=C1)C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=C
NC=C5)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\C=CC4=C(CCC4=C3)N=O)/C(=C
5C=CNC=C5)N2"
},
{
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 { 783, 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 "453.21647512"
}
},
count {
heavy-atom 34,
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
}
}
}