PC-Compounds ::= {
{
id {
id cid 1000056
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
25,
26,
27,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
15,
17,
26,
32,
27,
33,
24,
28,
7,
24,
49,
28,
50,
9,
10,
34,
35,
11,
36,
37,
12,
38,
39,
12,
13,
14,
15,
40,
16,
41,
16,
42,
18,
43,
44,
19,
20,
21,
45,
22,
46,
23,
24,
23,
47,
48,
26,
27,
28,
29,
30,
31,
51,
31,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 156542, 10, -4 },
{ 150706, 10, -4 },
{ 150706, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 161151, 10, -4 },
{ 161151, 10, -4 },
{ 15608, 10, -3 },
{ 148195, 10, -4 },
{ 148195, 10, -4 },
{ 15608, 10, -3 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 118554, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 5547, 10, -4 },
{ -10547, 10, -4 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -6647, 10, -4 },
{ 1647, 10, -4 },
{ 864, 10, -3 },
{ 11216, 10, -4 },
{ -16216, 10, -4 },
{ -1364, 10, -3 },
{ 137, 10, -2 },
{ -187, 10, -2 },
{ -106, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -37, 10, -2 },
{ 206, 10, -2 },
{ 287, 10, -2 },
{ 206, 10, -2 },
{ 137, 10, -2 },
{ -37, 10, -2 },
{ 56, 10, -2 },
{ -187, 10, -2 },
{ -106, 10, -2 },
{ 27869, 10, -4 },
{ 256, 10, -2 },
{ 17131, 10, -4 },
{ -225, 10, -2 },
{ -287, 10, -2 },
{ -225, 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,
12,
13,
14,
15,
18,
18,
19,
20,
21,
22,
25,
25,
26,
27,
29,
30
},
aid2 {
12,
13,
14,
15,
16,
16,
19,
20,
21,
22,
23,
23,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 647, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 '00000371E07B38000000000000000000000000000001800000003060
C0000000000060015000001E00180000000C04A198023206806204008802215210008208002420
021AA801060CC80C273684B51B823960E7E01508A98798FCFC8EA0000308001800004000061000
300000000008000000'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 "N
'-[3-(indan-5-yloxymethyl)benzoyl]-2,6-dimethoxy-benzohydrazide"
},
{
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 "N
'-[[3-(2,3-dihydro-1H-inden-5-yloxymethyl)phenyl]-oxomethyl]-2,6-dimethoxybenz
ohydrazide"
},
{
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 "N'-[3-(2,3-dihydro-1H-inden-5-yloxymeth
yl)benzoyl]-2,6-dimethoxybenzohydrazide"
},
{
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 "N
'-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoyl]-2,6-dimethoxybenzohydrazide"
},
{
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 "N
'-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)phenyl]carbonyl-2,6-dimethoxy-benzohy
drazide"
},
{
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 "N
'-[3-(indan-5-yloxymethyl)benzoyl]-2,6-dimethoxy-benzohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H26N2O5/c1-31-22-10-5-11-23(32-2)24(22)26(30)2
8-27-25(29)20-9-3-6-17(14-20)16-33-21-13-12-18-7-4-8-19(18)15-21/h3,5-6,9-15H,
4,7-8,16H2,1-2H3,(H,27,29)(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IBLBYMOMDRCDFN-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 { 46, 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 "446.18417193"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H26N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "446.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC(=C2)COC3=CC4=C(CCC
4)C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC(=C2)COC3=CC4=C(CCC
4)C=C3"
},
{
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 { 859, 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 "446.18417193"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}