PC-Compounds ::= {
{
id {
id cid 68331323
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
f,
f,
f,
f,
o,
o,
o,
o,
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,
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,
1,
1,
1,
2,
3,
4,
5,
6,
6,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
43,
43,
43
},
aid2 {
7,
8,
11,
21,
42,
42,
42,
44,
18,
58,
25,
14,
16,
19,
15,
17,
19,
26,
24,
25,
31,
15,
18,
45,
46,
47,
17,
48,
49,
50,
51,
52,
53,
20,
23,
54,
55,
56,
57,
25,
27,
29,
30,
24,
28,
26,
59,
32,
33,
34,
35,
60,
61,
62,
63,
64,
65,
66,
67,
68,
36,
69,
37,
70,
39,
40,
41,
71,
38,
42,
38,
43,
72,
44,
73,
74,
75,
76,
44,
77,
78,
79,
80
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 15,
bottom 18,
below 45,
parity any,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 137583, 10, -4 },
{ 127583, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 141244, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 101233, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 103312, 10, -4 },
{ 138144, 10, -4 },
{ 146613, 10, -4 },
{ 144344, 10, -4 },
{ 92573, 10, -4 },
{ 75252, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 6501, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 75252, 10, -4 },
{ 23291, 10, -4 },
{ 103312, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75252, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -3095, 10, -3 },
{ 4405, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ 4405, 10, -3 },
{ -4095, 10, -3 },
{ -2229, 10, -3 },
{ -3961, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -3095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ -3595, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 905, 10, -3 },
{ 1405, 10, -3 },
{ -461, 10, -3 },
{ 1271, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ 405, 10, -3 },
{ 3405, 10, -3 },
{ -2285, 10, -3 },
{ -357, 10, -2 },
{ -357, 10, -2 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ -17027, 10, -4 },
{ -10124, 10, -4 },
{ -25124, 10, -4 },
{ -32027, 10, -4 },
{ 215, 10, -3 },
{ -41319, 10, -4 },
{ -3905, 10, -3 },
{ -30581, 10, -4 },
{ -4405, 10, -3 },
{ -1405, 10, -3 },
{ -151, 10, -3 },
{ -998, 10, -3 },
{ -771, 10, -3 },
{ 961, 10, -3 },
{ 1808, 10, -3 },
{ 1581, 10, -3 },
{ 1405, 10, -3 },
{ 2025, 10, -3 },
{ 1405, 10, -3 },
{ 2215, 10, -3 },
{ -215, 10, -3 },
{ 1595, 10, -3 },
{ 2215, 10, -3 },
{ 3215, 10, -3 },
{ 8681, 10, -4 },
{ 1095, 10, -3 },
{ 19419, 10, -4 },
{ 3215, 10, -3 },
{ 9419, 10, -4 },
{ 95, 10, -3 },
{ -1319, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
19,
20,
23,
24,
27,
27,
28,
28,
32,
33,
34,
35,
36,
37,
39,
41
},
aid2 {
19,
26,
18,
20,
23,
24,
26,
32,
33,
34,
35,
36,
37,
39,
41,
38,
38,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 11, 10, 2 }
},
{
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 11
},
{
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 7
},
{
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 '00000371F07BB9C04000000000000000000000000000000000003C78
8100000000000001D000001F04004800000E28E19A1EBFF093081202A802377774708280293112
2009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(4-fluoro-2-methyl-phenyl)-6-[2-(hydroxymethyl)-4-met
hylsulfonyl-piperazin-1-yl]-3-pyridyl]-N,2-dimethyl-2-[3-methyl-5-(trifluorome
thyl)phenyl]propanamide"
},
{
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 "N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-meth
ylsulfonyl-1-piperazinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-methyl-5-(trifluorome
thyl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)
-4-methylsulfonylpiperazin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-methyl-
5-(trifluoromethyl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-meth
ylsulfonylpiperazin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-methyl-5-(trifluorome
thyl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[2-(hydroxymethyl)-4-
methylsulfonyl-piperazin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-methyl-5-(triflu
oromethyl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(4-fluoro-2-methyl-phenyl)-6-(4-mesyl-2-methylol-pipe
razino)-3-pyridyl]-N,2-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenyl]propiona
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H36F4N4O4S/c1-19-11-21(14-22(12-19)31(33,34)35
)30(3,4)29(41)37(5)27-16-36-28(15-26(27)25-8-7-23(32)13-20(25)2)39-10-9-38(44(
6,42)43)17-24(39)18-40/h7-8,11-16,24,40H,9-10,17-18H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HHYVCCIWATZQCU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "636.23933946"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H36F4N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "636.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=CC(=C1)C(F)(F)F)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C
=C(C=C3)F)C)N4CCN(CC4CO)S(=O)(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=CC(=C1)C(F)(F)F)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C
=C(C=C3)F)C)N4CCN(CC4CO)S(=O)(=O)C"
},
{
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 { 102, 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 "636.23933946"
}
},
count {
heavy-atom 44,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}