PC-Compounds ::= {
{
id {
id cid 9939609
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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19,
20,
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22,
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72,
73,
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82,
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84,
85
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element {
s,
f,
f,
f,
f,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
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h,
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h,
h,
h,
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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,
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
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30,
31,
31,
31,
32,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
19,
27,
46,
47,
47,
47,
18,
20,
12,
17,
19,
20,
21,
23,
18,
19,
22,
25,
26,
13,
16,
14,
48,
49,
15,
50,
51,
16,
52,
53,
18,
20,
54,
55,
22,
56,
57,
58,
59,
24,
60,
61,
28,
29,
30,
62,
63,
31,
64,
65,
35,
66,
67,
33,
68,
34,
69,
70,
71,
72,
73,
74,
75,
33,
34,
36,
76,
77,
37,
38,
39,
40,
41,
78,
42,
79,
43,
80,
44,
81,
46,
82,
46,
83,
45,
84,
45,
85,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 90622, 10, -4 },
{ 70622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 98744, 10, -4 },
{ 10458, 10, -3 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 104118, 10, -4 },
{ 96234, 10, -4 },
{ 109189, 10, -4 },
{ 109189, 10, -4 },
{ 96234, 10, -4 },
{ 104118, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
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{ 58626, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
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{ 66592, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
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{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 94651, 10, -4 },
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{ 66592, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 94651, 10, -4 },
{ 66592, 10, -4 }
},
y {
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{ -25, 10, -1 },
{ 7, 10, 0 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ -7, 10, 0 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ -15, 10, -1 },
{ -55, 10, -1 },
{ -1, 10, 0 },
{ -45, 10, -1 },
{ -41953, 10, -4 },
{ -5, 10, 0 },
{ -58047, 10, -4 },
{ -55, 10, -1 },
{ -3, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -45, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ -4, 10, 0 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ -3, 10, 0 },
{ 6, 10, 0 },
{ -3886, 10, -3 },
{ -36284, 10, -4 },
{ -54147, 10, -4 },
{ -45853, 10, -4 },
{ -63716, 10, -4 },
{ -6114, 10, -3 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -15826, 10, -4 },
{ -8923, 10, -4 },
{ -1077, 10, -4 },
{ 5826, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -4975, 10, -3 },
{ -4975, 10, -3 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 10369, 10, -4 },
{ 81, 10, -2 },
{ -369, 10, -4 },
{ -4631, 10, -4 },
{ -69, 10, -2 },
{ -15369, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ -512, 10, -2 },
{ -269, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ -431, 10, -2 },
{ -188, 10, -2 },
{ 481, 10, -2 },
{ 481, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
10,
12,
16,
24,
24,
28,
29,
32,
32,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
aid2 {
12,
19,
18,
19,
16,
18,
28,
29,
33,
34,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
46,
46,
45,
45
}
}
}
}
}
},
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 { 112, 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 "2021.10.14"
},
value ival 8
},
{
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 0
},
{
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 13
},
{
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 '00000371F07FB1C04000000000000000000000000001000000003060
C1000000000040015000001F04000000000C08C5D81CB30083000008A802255274008210016000
100988018804C8086032A099319420086086008889471888C00EC0000000000000008000000000
000000000000000000'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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulf
anyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromet
hyl)phenyl]phenyl]methyl]acetamide"
},
{
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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylthio
]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)
phenyl]phenyl]methyl]acetamide"
},
{
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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)met
hylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N
-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide"
},
{
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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulf
anyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromet
hyl)phenyl]phenyl]methyl]acetamide"
},
{
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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulf
anyl]-4-oxidanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(tr
ifluoromethyl)phenyl]phenyl]methyl]ethanamide"
},
{
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 "N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorobenzyl)thio]-4-ke
to-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[4-[4-(trifluoromethyl)phenyl
]benzyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(
13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-3
5(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WDPFJWLDPVQCAJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "666.26516029"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H38F4N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "666.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=
C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=
C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 815, 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 "666.26516029"
}
},
count {
heavy-atom 47,
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 1,
tautomers -1
}
}
}