PC-Compounds ::= {
{
id {
id cid 56642936
},
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
},
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,
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,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
28,
28,
28
},
aid2 {
23,
28,
16,
8,
10,
29,
12,
16,
6,
13,
39,
26,
27,
9,
11,
12,
13,
14,
15,
16,
27,
30,
31,
18,
32,
19,
33,
21,
22,
26,
20,
34,
20,
35,
36,
24,
37,
25,
38,
24,
25,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
triple,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 26,
rtop 17,
rbottom 42,
parity same,
type planar
},
planar {
left 9,
ltop 8,
lbottom 12,
right 13,
rtop 31,
rbottom 5,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 45981, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -425, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -475, 10, -2 },
{ 306, 10, -2 },
{ -6, 10, -2 },
{ 237, 10, -2 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 6, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
14,
15,
17,
17,
18,
19,
21,
22,
23,
23
},
aid2 {
14,
15,
18,
19,
21,
22,
20,
20,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 729, 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 6
},
{
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 2
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
80000000000000014000001E00180000000C0CC1980632C682E20400B80635775400B208002122
00088881266CD80CA6A2C4B19B84302864D811C8E94790C0000E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylene]hydr
azino]methylene]-2-oxo-pyridine-3-carbonitrile"
},
{
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 "(5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hy
drazinyl]methylidene]-2-oxo-3-pyridinecarbonitrile"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)
methylidene]hydrazinyl]methylidene]-2-oxopyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-4-anilino-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hy
drazinyl]methylidene]-2-oxopyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-5-[[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]m
ethylidene]-2-oxidanylidene-4-phenylazanyl-pyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-4-anilino-2-keto-5-[[(N'E)-N
'-p-anisylidenehydrazino]methylene]nicotinonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16
-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14,25-26H,1H3/b16-14+,
24-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KDJLFMCDWCIAMH-OYMRNENVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "371.13822480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H17N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)C=NNC=C2C=NC(=O)C(=C2NC3=CC=CC=C3)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)/C=N/N/C=C/2\C=NC(=O)C(=C2NC3=CC=CC=C3)C#N"
},
{
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 { 989, 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 "371.13822480"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}