PC-Compounds ::= {
{
id {
id cid 46501805
},
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
},
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,
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,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
14,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
13,
20,
26,
21,
8,
13,
30,
6,
17,
21,
43,
8,
9,
10,
11,
14,
27,
28,
15,
29,
16,
31,
13,
17,
32,
33,
34,
35,
36,
16,
37,
38,
19,
20,
21,
22,
39,
40,
41,
23,
24,
42,
25,
44,
25,
45,
46,
47,
48,
49
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 17,
rtop 19,
rbottom 12,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 120632, 10, -4 },
{ 89282, 10, -4 },
{ 92573, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 144, 10, -2 },
{ 63, 10, -2 },
{ 306, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ -144, 10, -2 },
{ -6, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
11,
15,
18,
18,
20,
22,
23,
24
},
aid2 {
8,
10,
11,
15,
16,
16,
20,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 507, 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 4
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
00000000000000014000001E00180000000C0C81980232C682E20400A803257250009208002522
001A8801366CC80C2636C4B59B84316866FC11C8E98798C8A08E00000000000A00000000000000
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-ethylanilino)-1-methyl-3-oxo-propylidene]amin
o]-2-methoxy-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)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-2-m
ethoxybenzamide"
},
{
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)-[4-(2-ethylanilino)-4-oxobutan-2-ylid
ene]amino]-2-methoxybenzamide"
},
{
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)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-2-m
ethoxybenzamide"
},
{
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)-[4-[(2-ethylphenyl)amino]-4-oxidanylidene-butan-2-y
lidene]amino]-2-methoxy-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-ethylanilino)-3-keto-1-methyl-propylidene]ami
no]-2-methoxy-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/C20H23N3O3/c1-4-15-9-5-7-11-17(15)21-19(24)13-14(
2)22-23-20(25)16-10-6-8-12-18(16)26-3/h5-12H,4,13H2,1-3H3,(H,21,24)(H,23,25)/b
22-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GYYJWFTTXYAQOB-HMAPJEAMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "353.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC=CC=C1NC(=O)CC(=NNC(=O)C2=CC=CC=C2OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC=CC=C1NC(=O)C/C(=N\NC(=O)C2=CC=CC=C2OC)/C"
},
{
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 { 798, 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 "353.17394160"
}
},
count {
heavy-atom 26,
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
}
}
}