PC-Compounds ::= {
{
id {
id cid 11836772
},
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,
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
12,
24,
13,
15,
16,
7,
21,
24,
8,
14,
35,
8,
11,
12,
10,
11,
22,
12,
23,
17,
18,
19,
20,
27,
36,
37,
28,
38,
39,
19,
40,
20,
41,
42,
43,
29,
30,
25,
44,
26,
45,
31,
26,
46,
47,
48,
49,
50,
51,
52,
53,
32,
54,
33,
55,
56,
57,
58,
34,
59,
34,
60,
61
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
60,
61
},
conformers {
{
x {
{ 53597, 10, -4 },
{ 53597, 10, -4 },
{ 23008, 10, -4 },
{ 36276, 10, -4 },
{ 36276, 10, -4 },
{ 36276, 10, -4 },
{ 44937, 10, -4 },
{ 44937, 10, -4 },
{ 62257, 10, -4 },
{ 62257, 10, -4 },
{ 53597, 10, -4 },
{ 53597, 10, -4 },
{ 36276, 10, -4 },
{ 36276, 10, -4 },
{ 27616, 10, -4 },
{ 44937, 10, -4 },
{ 27616, 10, -4 },
{ 44937, 10, -4 },
{ 27616, 10, -4 },
{ 44937, 10, -4 },
{ 36276, 10, -4 },
{ 71196, 10, -4 },
{ 71196, 10, -4 },
{ 26428, 10, -4 },
{ 80257, 10, -4 },
{ 80257, 10, -4 },
{ 27616, 10, -4 },
{ 44937, 10, -4 },
{ 44937, 10, -4 },
{ 27616, 10, -4 },
{ 2, 10, 0 },
{ 44937, 10, -4 },
{ 27616, 10, -4 },
{ 36276, 10, -4 },
{ 3017, 10, -3 },
{ 2151, 10, -3 },
{ 25496, 10, -4 },
{ 47057, 10, -4 },
{ 51042, 10, -4 },
{ 22247, 10, -4 },
{ 50306, 10, -4 },
{ 22247, 10, -4 },
{ 50306, 10, -4 },
{ 71125, 10, -4 },
{ 71125, 10, -4 },
{ 85614, 10, -4 },
{ 85614, 10, -4 },
{ 33816, 10, -4 },
{ 27616, 10, -4 },
{ 21416, 10, -4 },
{ 51137, 10, -4 },
{ 44937, 10, -4 },
{ 38737, 10, -4 },
{ 50306, 10, -4 },
{ 22247, 10, -4 },
{ 15251, 10, -4 },
{ 16014, 10, -4 },
{ 24749, 10, -4 },
{ 50306, 10, -4 },
{ 22247, 10, -4 },
{ 36276, 10, -4 }
},
y {
{ -325, 10, -2 },
{ 75, 10, -2 },
{ -11367, 10, -4 },
{ 375, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -22847, 10, -4 },
{ -2153, 10, -4 },
{ -20764, 10, -4 },
{ -17708, 10, -4 },
{ -7292, 10, -4 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -28423, 10, -4 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -525, 10, -2 },
{ -3576, 10, -4 },
{ 43577, 10, -4 },
{ 36674, 10, -4 },
{ 36674, 10, -4 },
{ 43577, 10, -4 },
{ 256, 10, -2 },
{ 256, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -29046, 10, -4 },
{ 4046, 10, -4 },
{ -20829, 10, -4 },
{ -4171, 10, -4 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ -344, 10, -2 },
{ -344, 10, -2 },
{ -24437, 10, -4 },
{ -33172, 10, -4 },
{ -32409, 10, -4 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ -587, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
13,
13,
14,
14,
17,
18,
21,
21,
22,
23,
25,
29,
30,
32,
33
},
aid2 {
10,
22,
23,
17,
18,
19,
20,
19,
20,
29,
30,
25,
26,
26,
32,
33,
34,
34
}
}
}
}
}
},
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 { 789, 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 1
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0CC1980432C083C000008802A55250008200002502
000888018864C8082032C095B1842108609400C8C9C71989808E80008000001000000001000000
200000000000000000'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-[4-(diethylamino)anilino]-1,4-dioxo-2-naphthyl]-N-phe
nyl-acetamide"
},
{
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-[4-(diethylamino)anilino]-1,4-dioxo-2-naphthalenyl]-N
-phenylacetamide"
},
{
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-[4-(diethylamino)anilino]-1,4-dioxonaphthalen-
2-yl]-N-phenylacetamide"
},
{
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-[4-(diethylamino)anilino]-1,4-dioxonaphthalen-2-yl]-N
-phenylacetamide"
},
{
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-[[4-(diethylamino)phenyl]amino]-1,4-bis(oxidanylidene
)naphthalen-2-yl]-N-phenyl-ethanamide"
},
{
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-[4-(diethylamino)anilino]-1,4-diketo-2-naphthyl]-N-ph
enyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H27N3O3/c1-4-30(5-2)21-17-15-20(16-18-21)29-25
-26(31(19(3)32)22-11-7-6-8-12-22)28(34)24-14-10-9-13-23(24)27(25)33/h6-18,29H,
4-5H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PCVGNMSGWJDBME-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 { 52, 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 "453.20524173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H27N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N(C4=CC=CC=
C4)C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N(C4=CC=CC=
C4)C(=O)C"
},
{
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 { 697, 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 "453.20524173"
}
},
count {
heavy-atom 34,
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 3
}
}
}