PC-Compounds ::= {
{
id {
id cid 7946312
},
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
},
element {
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
18,
44,
18,
26,
27,
24,
28,
11,
14,
7,
8,
30,
31,
9,
32,
33,
11,
12,
10,
34,
35,
11,
15,
13,
18,
14,
17,
19,
16,
36,
22,
23,
20,
37,
21,
38,
21,
39,
40,
24,
41,
25,
42,
26,
26,
43,
29,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 9,
lbottom 11,
right 15,
rtop 16,
rbottom 36,
parity same,
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 98552, 10, -4 },
{ 98783, 10, -4 },
{ 4666, 10, -3 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 55321, 10, -4 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 64144, 10, -4 },
{ 72746, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81464, 10, -4 },
{ 72631, 10, -4 },
{ 90066, 10, -4 },
{ 81232, 10, -4 },
{ 8995, 10, -3 },
{ 98436, 10, -4 },
{ 107385, 10, -4 },
{ 107038, 10, -4 },
{ 60214, 10, -4 },
{ 68196, 10, -4 },
{ 75411, 10, -4 },
{ 79429, 10, -4 },
{ 79429, 10, -4 },
{ 75411, 10, -4 },
{ 5874, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 81535, 10, -4 },
{ 67226, 10, -4 },
{ 81161, 10, -4 },
{ 38, 10, -1 },
{ 96248, 10, -4 },
{ 92343, 10, -4 },
{ 110547, 10, -4 },
{ 112718, 10, -4 },
{ 104223, 10, -4 },
{ 1102, 10, -2 },
{ 112371, 10, -4 },
{ 103876, 10, -4 }
},
y {
{ -37322, 10, -4 },
{ -37322, 10, -4 },
{ 28423, 10, -4 },
{ 8424, 10, -4 },
{ -2322, 10, -4 },
{ -22669, 10, -4 },
{ -1753, 10, -3 },
{ -17322, 10, -4 },
{ -7114, 10, -4 },
{ -1976, 10, -4 },
{ -7322, 10, -4 },
{ -22322, 10, -4 },
{ -17322, 10, -4 },
{ -7322, 10, -4 },
{ 8024, 10, -4 },
{ 13124, 10, -4 },
{ -22669, 10, -4 },
{ -32322, 10, -4 },
{ -1976, 10, -4 },
{ -1753, 10, -3 },
{ -7114, 10, -4 },
{ 8224, 10, -4 },
{ 23123, 10, -4 },
{ 13324, 10, -4 },
{ 28223, 10, -4 },
{ 23323, 10, -4 },
{ 38422, 10, -4 },
{ 13524, 10, -4 },
{ 43522, 10, -4 },
{ -27367, 10, -4 },
{ -27459, 10, -4 },
{ -23367, 10, -4 },
{ -16469, 10, -4 },
{ -8175, 10, -4 },
{ -1277, 10, -4 },
{ 11062, 10, -4 },
{ -28868, 10, -4 },
{ 4224, 10, -4 },
{ -20651, 10, -4 },
{ -3993, 10, -4 },
{ 2024, 10, -4 },
{ 26161, 10, -4 },
{ 34422, 10, -4 },
{ -43522, 10, -4 },
{ 44224, 10, -4 },
{ 37275, 10, -4 },
{ 8191, 10, -4 },
{ 16686, 10, -4 },
{ 18857, 10, -4 },
{ 38189, 10, -4 },
{ 46684, 10, -4 },
{ 48855, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
12,
13,
13,
14,
16,
16,
17,
19,
20,
22,
23,
24,
25
},
aid2 {
11,
14,
11,
12,
13,
14,
17,
19,
22,
23,
20,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 606, 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 5
},
{
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 1
},
{
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 5
},
{
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 '00000371E07A38000000000000000000000000000000000000003C60
C1000000000000B1F400001E00000800000C0CA19E0232CEF2081600A80324F24C008288202522
2008982136ECD80D26F2C4B59B86792AE4C011CAF907BCC8F08EA0000100000240004000020000
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-4-[(4-ethoxy-3-methoxy-phenyl)methylene]-2,3-dihydro-
1H-acridine-9-carboxylic acid"
},
{
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 "(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-dihydro
-1H-acridine-9-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-
dihydro-1H-acridine-9-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,3-dihydro
-1H-acridine-9-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-4-[(4-ethoxy-3-methoxy-phenyl)methylidene]-2,3-dihydr
o-1H-acridine-9-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4E)-4-(4-ethoxy-3-methoxy-benzylidene)-2,3-dihydro-1H-acr
idine-9-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H23NO4/c1-3-29-20-12-11-15(14-21(20)28-2)13-16
-7-6-9-18-22(24(26)27)17-8-4-5-10-19(17)25-23(16)18/h4-5,8,10-14H,3,6-7,9H2,1-
2H3,(H,26,27)/b16-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MWNLUHNKCBMKKU-DTQAZKPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "389.16270821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H23NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=C(C=C(C=C1)C=C2CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=C(C=C(C=C1)/C=C/2\CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)OC"
},
{
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 { 686, 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 "389.16270821"
}
},
count {
heavy-atom 29,
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
}
}
}