PC-Compounds ::= {
{
id {
id cid 70674387
},
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,
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61,
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63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
element {
cl,
cl,
cl,
f,
f,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44,
44,
45,
45,
48,
48,
49,
50,
50,
51
},
aid2 {
93,
94,
95,
37,
47,
23,
24,
33,
46,
49,
89,
90,
91,
92,
22,
27,
28,
29,
30,
33,
31,
32,
34,
23,
35,
73,
24,
36,
74,
33,
41,
78,
41,
51,
20,
21,
23,
24,
21,
52,
53,
54,
55,
25,
26,
56,
29,
57,
58,
30,
59,
60,
31,
61,
62,
32,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
75,
76,
77,
37,
38,
39,
40,
42,
43,
79,
44,
80,
45,
81,
48,
46,
82,
46,
83,
47,
84,
47,
85,
49,
86,
50,
51,
87,
88
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 89045, 10, -4 },
{ 89045, 10, -4 },
{ 89045, 10, -4 },
{ 30739, 10, -4 },
{ 100021, 10, -4 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 9136, 10, -3 },
{ 48059, 10, -4 },
{ 5369, 10, -4 },
{ 182721, 10, -4 },
{ 126002, 10, -4 },
{ 100021, 10, -4 },
{ 143322, 10, -4 },
{ 48059, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 5172, 10, -3 },
{ 4672, 10, -3 },
{ 117341, 10, -4 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 117341, 10, -4 },
{ 108681, 10, -4 },
{ 126002, 10, -4 },
{ 134662, 10, -4 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 134662, 10, -4 },
{ 143322, 10, -4 },
{ 9136, 10, -3 },
{ 151982, 10, -4 },
{ 48059, 10, -4 },
{ 7404, 10, -3 },
{ 39399, 10, -4 },
{ 5672, 10, -3 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
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{ 39399, 10, -4 },
{ 5672, 10, -3 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 48059, 10, -4 },
{ 9136, 10, -3 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 56469, 10, -4 },
{ 4697, 10, -3 },
{ 40893, 10, -4 },
{ 45643, 10, -4 },
{ 122711, 10, -4 },
{ 119462, 10, -4 },
{ 123447, 10, -4 },
{ 112666, 10, -4 },
{ 104696, 10, -4 },
{ 123881, 10, -4 },
{ 119896, 10, -4 },
{ 130676, 10, -4 },
{ 138647, 10, -4 },
{ 104696, 10, -4 },
{ 112666, 10, -4 },
{ 979, 10, -2 },
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{ 149428, 10, -4 },
{ 4269, 10, -3 },
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{ 68671, 10, -4 },
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{ 3403, 10, -3 },
{ 62089, 10, -4 },
{ 827, 10, -2 },
{ 9673, 10, -3 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 18809, 10, -3 },
{ 177352, 10, -4 },
{ 99045, 10, -4 },
{ 99045, 10, -4 },
{ 99045, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 0, 10, 0 },
{ 1312, 10, -2 },
{ 1912, 10, -2 },
{ 1412, 10, -2 },
{ 1562, 10, -2 },
{ 862, 10, -2 },
{ 1012, 10, -2 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 1162, 10, -2 },
{ 1012, 10, -2 },
{ 1262, 10, -2 },
{ 1412, 10, -2 },
{ 1712, 10, -2 },
{ 1012, 10, -2 },
{ 862, 10, -2 },
{ 1562, 10, -2 },
{ 16486, 10, -3 },
{ 1562, 10, -2 },
{ 1112, 10, -2 },
{ 1462, 10, -2 },
{ 1612, 10, -2 },
{ 1012, 10, -2 },
{ 1162, 10, -2 },
{ 1262, 10, -2 },
{ 1112, 10, -2 },
{ 962, 10, -2 },
{ 1112, 10, -2 },
{ 1312, 10, -2 },
{ 1162, 10, -2 },
{ 962, 10, -2 },
{ 1312, 10, -2 },
{ 1312, 10, -2 },
{ 1762, 10, -2 },
{ 1262, 10, -2 },
{ 1262, 10, -2 },
{ 1862, 10, -2 },
{ 1712, 10, -2 },
{ 962, 10, -2 },
{ 1162, 10, -2 },
{ 1162, 10, -2 },
{ 1912, 10, -2 },
{ 1762, 10, -2 },
{ 1112, 10, -2 },
{ 1862, 10, -2 },
{ 1012, 10, -2 },
{ 962, 10, -2 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 168846, 10, -4 },
{ 168846, 10, -4 },
{ 158321, 10, -4 },
{ 150094, 10, -4 },
{ 1081, 10, -2 },
{ 95374, 10, -4 },
{ 102277, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 132026, 10, -4 },
{ 125123, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 9145, 10, -3 },
{ 9145, 10, -3 },
{ 117026, 10, -4 },
{ 110123, 10, -4 },
{ 135949, 10, -4 },
{ 135949, 10, -4 },
{ 110374, 10, -4 },
{ 117277, 10, -4 },
{ 1443, 10, -2 },
{ 1743, 10, -2 },
{ 125831, 10, -4 },
{ 1343, 10, -2 },
{ 136569, 10, -4 },
{ 1074, 10, -2 },
{ 1293, 10, -2 },
{ 1893, 10, -2 },
{ 165, 10, -1 },
{ 1131, 10, -2 },
{ 1131, 10, -2 },
{ 1974, 10, -2 },
{ 1731, 10, -2 },
{ 1074, 10, -2 },
{ 831, 10, -2 },
{ 75, 10, -1 },
{ 993, 10, -2 },
{ 993, 10, -2 },
{ 993, 10, -2 },
{ 993, 10, -2 },
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
48,
49,
50
},
aid2 {
41,
51,
37,
38,
39,
40,
42,
43,
44,
45,
48,
46,
46,
47,
47,
49,
50,
51
}
}
}
}
}
},
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 { 106, 10, 1 }
},
{
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 11
},
{
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 8
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB9800600000000000000000018000000000000003C78
B102000000000001D000001F00100800000E2CC1920C3FF693C81400A800377774008288293122
2009D8213E6C988C667ACCF19B963828EED71BC8E827B040000800400000000000000080000000
000000000000000000'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 "N1
'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-p
yridyl]oxy]phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate
;trihydrochloride"
},
{
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 "N1
'-[2-fluoro-4-[[2-[[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]-oxomethyl]amino
]-4-pyridinyl]oxy]phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;di
hydrate;trihydrochloride"
},
{
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 "1-N'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-y
l)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-fluorophen
yl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride"
},
{
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 "1-N
'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrid
in-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrat
e;trihydrochloride"
},
{
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 "N1
'-[2-fluoranyl-4-[2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonylamino]p
yridin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihy
drate;trihydrochloride"
},
{
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
'-[2-fluoro-4-[[2-[[4-(4-methylpiperazino)piperidine-1-carbonyl]amino]-4-pyrid
yl]oxy]phenyl]-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trih
ydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H37F2N7O4.3ClH.2H2O/c1-40-16-18-41(19-17-40)24
-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(
44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23;;;;;/h2-8,13,20-21,24H,9-12,14-19H
2,1H3,(H,37,43)(H,38,44)(H,36,39,45);3*1H;2*1H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BZVXCWCIEKXIJJ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "777.238672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H44Cl3F2N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "779.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(
=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F.O.O.Cl.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(
=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F.O.O.Cl.Cl.Cl"
},
{
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 { 121, 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 "777.238672"
}
},
count {
heavy-atom 51,
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 6,
tautomers -1
}
}
}