PC-Compounds ::= {
{
id {
id cid 25237170
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
28,
28,
30,
30,
31,
31,
32,
34,
34,
34
},
aid2 {
12,
18,
13,
34,
29,
33,
9,
9,
8,
29,
51,
24,
21,
33,
55,
56,
12,
13,
14,
35,
36,
16,
15,
37,
17,
24,
17,
38,
39,
23,
27,
21,
22,
28,
22,
25,
29,
26,
40,
30,
33,
41,
26,
42,
43,
31,
44,
45,
46,
47,
32,
48,
32,
49,
50,
52,
53,
54
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 7,
right 24,
rtop 41,
rbottom 15,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 40611, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 49272, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 85991, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -35, 10, -1 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ -6, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, 0 },
{ 45, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ -6, 10, 0 },
{ -3, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 131, 10, -2 },
{ -31, 10, -2 },
{ -112, 10, -2 },
{ -481, 10, -2 },
{ -19, 10, -2 },
{ -238, 10, -2 },
{ -319, 10, -2 },
{ 419, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ -169, 10, -2 },
{ 15369, 10, -4 },
{ 69, 10, -2 },
{ 4631, 10, -4 },
{ 419, 10, -2 },
{ 512, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
14,
15,
16,
18,
18,
19,
19,
20,
20,
21,
23,
25,
27,
30,
31
},
aid2 {
13,
14,
16,
15,
17,
17,
23,
27,
21,
22,
22,
25,
26,
30,
26,
31,
32,
32
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 742, 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 7
},
{
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 8
},
{
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 '00000371E07BB8000000000000000000000000000000000000003060
C0000000000000015000001E001C0000000C0CE1980632C680724400A902357353009208002422
003A8801266CDA0C27B684B59B823960E7E81108E98798C9609E28000200000A00005000040000
140000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxy-phenyl]me
thyleneamino]-3-methyl-4-nitro-benzamide"
},
{
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 "N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]met
hylideneamino]-3-methyl-4-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-met
hoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]met
hylideneamino]-3-methyl-4-nitrobenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-[3-[(2-aminocarbonylphenoxy)methyl]-4-methoxy-pheny
l]methylideneamino]-3-methyl-4-nitro-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxy-benzylide
ne]amino]-3-methyl-4-nitro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H22N4O6/c1-15-11-17(8-9-20(15)28(31)32)24(30)2
7-26-13-16-7-10-21(33-2)18(12-16)14-34-22-6-4-3-5-19(22)23(25)29/h3-13H,14H2,1
-2H3,(H2,25,29)(H,27,30)/b26-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WFXXEAULVULCQX-ZMFRSBBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "462.15393443"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H22N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=CC(=C1)C(=O)NN=CC2=CC(=C(C=C2)OC)COC3=CC=CC=C3C(=O
)N)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=CC(=C1)C(=O)N/N=C\C2=CC(=C(C=C2)OC)COC3=CC=CC=C3C(
=O)N)[N+](=O)[O-]"
},
{
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 { 149, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.15393443"
}
},
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
}
}
}