PC-Compounds ::= {
{
id {
id cid 6445562
},
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
},
element {
cl,
f,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
12,
13,
13,
14,
15,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
28,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33
},
aid2 {
28,
31,
15,
21,
20,
12,
19,
36,
13,
20,
37,
11,
18,
22,
32,
33,
27,
11,
12,
14,
16,
17,
14,
15,
34,
16,
35,
18,
27,
38,
23,
24,
25,
30,
39,
40,
26,
41,
42,
28,
43,
29,
44,
26,
45,
46,
31,
31,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 20,
lbottom 45,
right 26,
rtop 46,
rbottom 22,
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,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 141405, 10, -4 },
{ 141174, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106766, 10, -4 },
{ 71962, 10, -4 },
{ 106882, 10, -4 },
{ 2866, 10, -3 },
{ 133224, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106882, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 115368, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 124085, 10, -4 },
{ 115252, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 124583, 10, -4 },
{ 132687, 10, -4 },
{ 123854, 10, -4 },
{ 63301, 10, -4 },
{ 132572, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 101361, 10, -4 },
{ 71962, 10, -4 },
{ 1213, 10, -2 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 124157, 10, -4 },
{ 109847, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 123782, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 12874, 10, -4 },
{ 32873, 10, -4 },
{ -17873, 10, -4 },
{ -12873, 10, -4 },
{ 12473, 10, -4 },
{ 2127, 10, -4 },
{ -18219, 10, -4 },
{ -2873, 10, -4 },
{ 7402, 10, -4 },
{ -2873, 10, -4 },
{ -12873, 10, -4 },
{ 2474, 10, -4 },
{ -2873, 10, -4 },
{ 2127, 10, -4 },
{ -12873, 10, -4 },
{ -17873, 10, -4 },
{ -2664, 10, -4 },
{ -13081, 10, -4 },
{ 17573, 10, -4 },
{ -2873, 10, -4 },
{ -27873, 10, -4 },
{ 2127, 10, -4 },
{ 12674, 10, -4 },
{ 27572, 10, -4 },
{ 2127, 10, -4 },
{ -2873, 10, -4 },
{ 2369, 10, -4 },
{ 17773, 10, -4 },
{ 32672, 10, -4 },
{ -32873, 10, -4 },
{ 27773, 10, -4 },
{ 2127, 10, -4 },
{ -12873, 10, -4 },
{ 8327, 10, -4 },
{ -24073, 10, -4 },
{ 15511, 10, -4 },
{ 8327, 10, -4 },
{ -16201, 10, -4 },
{ -33699, 10, -4 },
{ -26796, 10, -4 },
{ 6877, 10, -4 },
{ 6877, 10, -4 },
{ 6474, 10, -4 },
{ 3061, 10, -3 },
{ 8327, 10, -4 },
{ -9073, 10, -4 },
{ 38872, 10, -4 },
{ -27503, 10, -4 },
{ -35973, 10, -4 },
{ -38242, 10, -4 },
{ 7497, 10, -4 },
{ 5227, 10, -4 },
{ -3242, 10, -4 },
{ -12873, 10, -4 },
{ -19073, 10, -4 },
{ -12873, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
10,
11,
12,
13,
13,
15,
17,
19,
19,
23,
24,
28,
29
},
aid2 {
11,
18,
11,
12,
14,
16,
17,
14,
15,
16,
18,
23,
24,
28,
29,
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 { 729, 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 7
},
{
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 8
},
{
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 '00000371E07BB1000400000000000000000000000000000000003C60
80000000000000B1F400001F02100000000C0EE19E2E3EC6F3C81400B80735775400A288203127
2008D8203F6ED80EA6E2C5F3DB873C28E6D419D8E98F90D0E30E20008042020210004001008404
042000000000000000'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 "(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-qu
inolyl]-4-(dimethylamino)but-2-enamide"
},
{
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 "(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-qui
nolinyl]-4-(dimethylamino)-2-butenamide"
},
{
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 "(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-
7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide"
},
{
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 "(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinol
in-6-yl]-4-(dimethylamino)but-2-enamide"
},
{
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 "(E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7
-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide"
},
{
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 "(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-qu
inolyl]-4-(dimethylamino)but-2-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(
32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14
H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVUNYSQLFKLYNI-AATRIKPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "467.1524308"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H23ClFN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=
CCN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C
=C/CN(C)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 { 903, 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 "467.1524308"
}
},
count {
heavy-atom 33,
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
}
}
}