PC-Compounds ::= {
{
id {
id cid 67409728
},
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
},
element {
s,
f,
f,
f,
o,
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,
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,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
5,
6,
9,
20,
31,
31,
31,
18,
19,
14,
16,
15,
17,
19,
18,
22,
44,
21,
53,
54,
32,
35,
36,
15,
18,
37,
38,
39,
17,
40,
41,
42,
43,
21,
23,
24,
45,
46,
27,
47,
48,
25,
49,
26,
50,
28,
51,
28,
52,
29,
30,
31,
33,
55,
34,
56,
33,
34,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
double,
double,
single,
single,
single,
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 9,
top 18,
bottom 15,
below 37,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 107942, 10, -4 },
{ 87942, 10, -4 },
{ 107942, 10, -4 },
{ 87942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 71962, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 101233, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -405, 10, -3 },
{ -5405, 10, -3 },
{ -4405, 10, -3 },
{ -4405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 4095, 10, -3 },
{ 595, 10, -3 },
{ 2595, 10, -3 },
{ 1095, 10, -3 },
{ 5095, 10, -3 },
{ 2595, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 595, 10, -3 },
{ 3595, 10, -3 },
{ -1405, 10, -3 },
{ 4095, 10, -3 },
{ 595, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -2905, 10, -3 },
{ 1095, 10, -3 },
{ -3405, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ -4405, 10, -3 },
{ 2095, 10, -3 },
{ 1095, 10, -3 },
{ 2595, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ 475, 10, -3 },
{ 26776, 10, -4 },
{ 19873, 10, -4 },
{ 5124, 10, -4 },
{ 12027, 10, -4 },
{ 19873, 10, -4 },
{ 26776, 10, -4 },
{ 1715, 10, -3 },
{ 35124, 10, -4 },
{ 42027, 10, -4 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -3215, 10, -3 },
{ -3215, 10, -3 },
{ 5405, 10, -3 },
{ 5405, 10, -3 },
{ -25, 10, -3 },
{ 2405, 10, -3 },
{ 785, 10, -3 },
{ 3215, 10, -3 },
{ 26319, 10, -4 },
{ 1785, 10, -3 },
{ 15581, 10, -4 },
{ 3595, 10, -3 },
{ 4215, 10, -3 },
{ 3595, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
20,
20,
23,
24,
25,
26,
27,
27,
29,
30,
32,
32
},
aid2 {
18,
23,
24,
25,
26,
28,
28,
29,
30,
33,
34,
33,
34
}
}
}
}
}
},
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 { 864, 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 10
},
{
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 2
},
{
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 '00000371E07BB9804000000000000000000000000000000000003C60
80000000000000014000001F04104000000C28C1D81432C183C00002880225525070C200102102
0008889988648808602AC0D1B1942008609600C8C8071080000E18000000000000003000000000
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 "(2R)-4-(2-aminoacetyl)-N-[[4-(dimethylamino)phenyl]methyl]
-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-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 "(2R)-4-(2-amino-1-oxoethyl)-N-[[4-(dimethylamino)phenyl]me
thyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2-piperazinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-(2-aminoacetyl)-N-[[4-(dimethylamino)
phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-(2-aminoacetyl)-N-[[4-(dimethylamino)phenyl]methyl]
-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-4-(2-azanylethanoyl)-N-[[4-(dimethylamino)phenyl]meth
yl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-[4-(dimethylamino)benzyl]-4-glycyl-1-[4-(trifluorom
ethyl)phenyl]sulfonyl-piperazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H28F3N5O4S/c1-29(2)18-7-3-16(4-8-18)14-28-22(3
3)20-15-30(21(32)13-27)11-12-31(20)36(34,35)19-9-5-17(6-10-19)23(24,25)26/h3-1
0,20H,11-15,27H2,1-2H3,(H,28,33)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QXWGSXLJZGKKLK-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 13, 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 "527.18141005"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H28F3N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=CC=C(C=C1)CNC(=O)C2CN(CCN2S(=O)(=O)C3=CC=C(C=C3)C(
F)(F)F)C(=O)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=CC=C(C=C1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)C3=CC=C(C=C
3)C(F)(F)F)C(=O)CN"
},
{
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 { 124, 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 "527.18141005"
}
},
count {
heavy-atom 36,
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
}
}
}