PC-Compounds ::= {
{
id {
id cid 69993342
},
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
},
element {
f,
f,
f,
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
36,
36,
36,
16,
19,
29,
11,
13,
39,
12,
19,
47,
16,
22,
48,
23,
29,
62,
12,
14,
37,
16,
38,
15,
40,
41,
42,
43,
44,
17,
45,
46,
18,
20,
21,
26,
23,
25,
49,
24,
50,
27,
53,
54,
51,
52,
25,
28,
55,
56,
57,
58,
59,
60,
61,
63,
64,
65,
30,
31,
32,
33,
66,
34,
67,
35,
36,
35,
68,
69
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 12,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 16,
bottom 11,
below 38,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 96602, 10, -4 },
{ 106603, 10, -4 },
{ 116603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 68671, 10, -4 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 94651, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ -15, 10, -1 },
{ -45, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ 0, 10, 0 },
{ -6, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -6, 10, 0 },
{ -65, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -65, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ -231, 10, -2 },
{ -119, 10, -2 },
{ -331, 10, -2 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -9631, 10, -4 },
{ -119, 10, -2 },
{ -20369, 10, -4 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ -19, 10, -2 },
{ -331, 10, -2 },
{ -631, 10, -2 },
{ -469, 10, -2 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ -36077, 10, -4 },
{ -29174, 10, -4 },
{ -712, 10, -2 },
{ -35, 10, -1 },
{ -288, 10, -2 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 119, 10, -2 },
{ -59631, 10, -4 },
{ -681, 10, -2 },
{ -70369, 10, -4 },
{ 431, 10, -2 },
{ 188, 10, -2 },
{ 269, 10, -2 },
{ 431, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
17,
17,
18,
20,
21,
24,
30,
30,
31,
32,
33,
34
},
aid2 {
7,
8,
18,
20,
21,
25,
24,
25,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 734, 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 7
},
{
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 4
},
{
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 11
},
{
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 '00000371F07BB1800000000000000000000000000000000000003060
00000000000000014000001F00100000000C28C19814320082C000008802215210008200002400
000888818804C808603A80D5319421086096008889871888C08EC0000200001000008000040000
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-[2-[[(1R,2R)-2-[2-(2,4-dimethylphenyl)ethylamino]-1-(eth
ylcarbamoyl)propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide"
},
{
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-[2-[[(2R,3R)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-(eth
ylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[[(2R,3R)-3-[2-(2,4-dimethylphen
yl)ethylamino]-1-(ethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluorom
ethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[[(2R,3R)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-(eth
ylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[[(2R,3R)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-(eth
ylamino)-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoro
methyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[[(1R,2R)-2-[2-(2,4-dimethylphenyl)ethylamino]-1-(eth
ylcarbamoyl)propyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H33F3N4O3/c1-5-30-25(36)23(18(4)31-12-11-19-10
-9-16(2)13-17(19)3)33-22(34)15-32-24(35)20-7-6-8-21(14-20)26(27,28)29/h6-10,13
-14,18,23,31H,5,11-12,15H2,1-4H3,(H,30,36)(H,32,35)(H,33,34)/t18-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NKQSAFINQRVFPM-WZONZLPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "506.25047541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H33F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNC(=O)C(C(C)NCCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)C2=CC(=CC=
C2)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNC(=O)[C@@H]([C@@H](C)NCCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)
C2=CC(=CC=C2)C(F)(F)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 { 993, 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 "506.25047541"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}