PC-Compounds ::= {
{
id {
id cid 67526634
},
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,
62,
63,
64,
65
},
element {
f,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
35,
23,
29,
22,
28,
30,
11,
12,
14,
10,
13,
43,
19,
21,
22,
19,
20,
26,
28,
11,
15,
36,
37,
38,
13,
39,
40,
41,
42,
16,
44,
45,
46,
47,
48,
17,
18,
19,
49,
20,
50,
51,
23,
52,
53,
24,
54,
55,
25,
26,
27,
56,
57,
28,
58,
59,
60,
61,
31,
32,
33,
62,
34,
63,
35,
64,
35,
65
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 15,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
}
},
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,
62,
63,
64,
65
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 3732, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ -656, 10, -2 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -456, 10, -2 },
{ 394, 10, -2 },
{ 594, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 544, 10, -2 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ 544, 10, -2 },
{ 294, 10, -2 },
{ 594, 10, -2 },
{ 244, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ -306, 10, -2 },
{ -356, 10, -2 },
{ -6, 10, -2 },
{ -506, 10, -2 },
{ -456, 10, -2 },
{ -606, 10, -2 },
{ -506, 10, -2 },
{ -656, 10, -2 },
{ -606, 10, -2 },
{ 606, 10, -2 },
{ 38574, 10, -4 },
{ 45477, 10, -4 },
{ 45477, 10, -4 },
{ 38574, 10, -4 },
{ 60226, 10, -4 },
{ 53323, 10, -4 },
{ 656, 10, -2 },
{ 30477, 10, -4 },
{ 23574, 10, -4 },
{ 54031, 10, -4 },
{ 625, 10, -2 },
{ 64769, 10, -4 },
{ 113, 10, -2 },
{ 356, 10, -2 },
{ 275, 10, -2 },
{ -1035, 10, -3 },
{ -1035, 10, -3 },
{ 4149, 10, -4 },
{ 4149, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -337, 10, -2 },
{ 4769, 10, -4 },
{ 25, 10, -2 },
{ -5969, 10, -4 },
{ -394, 10, -2 },
{ -637, 10, -2 },
{ -475, 10, -2 },
{ -718, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
16,
16,
17,
18,
24,
24,
25,
27,
30,
30,
31,
32,
33,
34
},
aid2 {
19,
20,
26,
28,
15,
17,
18,
19,
20,
25,
26,
27,
28,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 651, 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 8
},
{
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 9
},
{
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 '00000371E07BB1000000000000000000000000000000000000003C58
B100000000000001F000001F00100000000C2CE19A0E3FB693C81400A802337774008288293522
2009D8A13E6CD88E66FAC4FD9B9F39A8ECD713D8E9E79855020E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(4-fluorophenoxy)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methy
lpiperazin-1-yl]methyl]-2-pyridyl]pyridine-3-carboxamide"
},
{
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 "6-(4-fluorophenoxy)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methy
l-1-piperazinyl]methyl]-2-pyridinyl]-3-pyridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(4-fluorophenoxy)-N-(2-methoxyethyl)-N-[4-
[[(3S)-3-methylpiperazin-1-yl]methyl]pyridin-2-yl]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(4-fluorophenoxy)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methy
lpiperazin-1-yl]methyl]pyridin-2-yl]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(4-fluoranylphenoxy)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-me
thylpiperazin-1-yl]methyl]pyridin-2-yl]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(4-fluorophenoxy)-N-(2-methoxyethyl)-N-[4-[[(3S)-3-methy
lpiperazino]methyl]-2-pyridyl]nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H30FN5O3/c1-19-17-31(12-11-28-19)18-20-9-10-29
-24(15-20)32(13-14-34-2)26(33)21-3-8-25(30-16-21)35-23-6-4-22(27)5-7-23/h3-10,
15-16,19,28H,11-14,17-18H2,1-2H3/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HBVVYHHTVDJHKB-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "479.23326800"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(CCN1)CC2=CC(=NC=C2)N(CCOC)C(=O)C3=CN=C(C=C3)OC4=CC=C
(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1CN(CCN1)CC2=CC(=NC=C2)N(CCOC)C(=O)C3=CN=C(C=C3)OC4=
CC=C(C=C4)F"
},
{
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 "479.23326800"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}