PC-Compounds ::= {
{
id {
id cid 56642935
},
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
},
element {
f,
o,
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,
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,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
30,
16,
31,
18,
32,
20,
21,
10,
20,
36,
8,
12,
21,
44,
11,
12,
13,
11,
15,
33,
23,
17,
34,
16,
19,
21,
17,
35,
18,
37,
24,
25,
38,
22,
26,
27,
39,
40,
41,
25,
42,
43,
28,
45,
29,
46,
30,
47,
30,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 8,
right 12,
rtop 9,
rbottom 23,
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,
53,
54
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 }
},
y {
{ 6, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 45, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ -6, 10, 0 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 269, 10, -2 },
{ 281, 10, -2 },
{ -319, 10, -2 },
{ -10369, 10, -4 },
{ -81, 10, -2 },
{ 369, 10, -4 },
{ -562, 10, -2 },
{ -481, 10, -2 },
{ -181, 10, -2 },
{ 581, 10, -2 },
{ 338, 10, -2 },
{ 662, 10, -2 },
{ 419, 10, -2 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
13,
14,
14,
15,
16,
18,
19,
22,
22,
24,
26,
27,
28,
29
},
aid2 {
11,
13,
11,
15,
17,
16,
19,
17,
18,
24,
25,
26,
27,
25,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 666, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B39000000000000000000000000000000000000003060
C0000000000000015000001F00180000000C0C81980A32C682E20400A803257250009208002522
001A880136ECD80D26B6C4B59B84316A66FC11CAE987BAC8B08E00000140000840000000028000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino
]-2,3-dimethoxy-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[[(4-fluorophenyl)-oxomethyl]amino]phenyl]ethy
lideneamino]-2,3-dimethoxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]e
thylideneamino]-2,3-dimethoxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino
]-2,3-dimethoxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[(4-fluorophenyl)carbonylamino]phenyl]ethylide
neamino]-2,3-dimethoxy-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino
]-2,3-dimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H22FN3O4/c1-15(27-28-24(30)20-8-5-9-21(31-2)22
(20)32-3)17-6-4-7-19(14-17)26-23(29)16-10-12-18(25)13-11-16/h4-14H,1-3H3,(H,26
,29)(H,28,30)/b27-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JPBYUZXHZAXCDW-JFLMPSFJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "435.15943435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H22FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NNC(=O)C1=C(C(=CC=C1)OC)OC)C2=CC(=CC=C2)NC(=O)C3=CC=C(
C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N\NC(=O)C1=C(C(=CC=C1)OC)OC)/C2=CC(=CC=C2)NC(=O)C3=CC
=C(C=C3)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 89, 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 "435.15943435"
}
},
count {
heavy-atom 32,
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
}
}
}