PC-Compounds ::= {
{
id {
id cid 44246542
},
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
},
element {
cl,
cl,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
35,
35,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
34,
36,
44,
44,
44,
15,
21,
20,
23,
68,
37,
16,
18,
20,
17,
25,
26,
30,
37,
71,
37,
38,
73,
15,
16,
19,
45,
17,
46,
47,
48,
49,
50,
23,
24,
51,
52,
53,
54,
22,
22,
28,
27,
55,
56,
57,
58,
59,
29,
60,
61,
62,
63,
64,
30,
65,
31,
66,
32,
33,
31,
67,
34,
69,
35,
70,
36,
36,
72,
39,
40,
41,
74,
42,
75,
43,
76,
43,
77,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 19,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 17,
bottom 14,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 23,
bottom 24,
below 51,
parity clockwise,
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
},
conformers {
{
x {
{ 34142, 10, -4 },
{ 2, 10, 0 },
{ 40208, 10, -4 },
{ 54236, 10, -4 },
{ 42, 10, -1 },
{ 78612, 10, -4 },
{ 107987, 10, -4 },
{ 129743, 10, -4 },
{ 69161, 10, -4 },
{ 104743, 10, -4 },
{ 65708, 10, -4 },
{ 86325, 10, -4 },
{ 79758, 10, -4 },
{ 91677, 10, -4 },
{ 82438, 10, -4 },
{ 100916, 10, -4 },
{ 75367, 10, -4 },
{ 114743, 10, -4 },
{ 91677, 10, -4 },
{ 100916, 10, -4 },
{ 82438, 10, -4 },
{ 91677, 10, -4 },
{ 119743, 10, -4 },
{ 119743, 10, -4 },
{ 58637, 10, -4 },
{ 6312, 10, -3 },
{ 93196, 10, -4 },
{ 74078, 10, -4 },
{ 48978, 10, -4 },
{ 84981, 10, -4 },
{ 75358, 10, -4 },
{ 4639, 10, -3 },
{ 41907, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 29659, 10, -4 },
{ 78415, 10, -4 },
{ 71848, 10, -4 },
{ 62595, 10, -4 },
{ 73192, 10, -4 },
{ 54685, 10, -4 },
{ 65282, 10, -4 },
{ 56028, 10, -4 },
{ 48118, 10, -4 },
{ 96832, 10, -4 },
{ 76358, 10, -4 },
{ 107063, 10, -4 },
{ 101725, 10, -4 },
{ 80446, 10, -4 },
{ 72747, 10, -4 },
{ 111643, 10, -4 },
{ 97877, 10, -4 },
{ 91677, 10, -4 },
{ 85477, 10, -4 },
{ 120819, 10, -4 },
{ 113917, 10, -4 },
{ 114373, 10, -4 },
{ 122843, 10, -4 },
{ 125112, 10, -4 },
{ 63716, 10, -4 },
{ 56017, 10, -4 },
{ 57131, 10, -4 },
{ 61515, 10, -4 },
{ 69109, 10, -4 },
{ 98951, 10, -4 },
{ 68378, 10, -4 },
{ 70424, 10, -4 },
{ 132843, 10, -4 },
{ 50774, 10, -4 },
{ 43511, 10, -4 },
{ 92062, 10, -4 },
{ 27863, 10, -4 },
{ 85495, 10, -4 },
{ 61762, 10, -4 },
{ 78929, 10, -4 },
{ 48948, 10, -4 },
{ 66114, 10, -4 }
},
y {
{ 27707, 10, -4 },
{ 4185, 10, -3 },
{ -54893, 10, -4 },
{ -56685, 10, -4 },
{ -40865, 10, -4 },
{ 3141, 10, -3 },
{ 151, 10, -2 },
{ 4007, 10, -3 },
{ -10602, 10, -4 },
{ 3141, 10, -3 },
{ 45131, 10, -4 },
{ -8275, 10, -4 },
{ -24302, 10, -4 },
{ 44475, 10, -4 },
{ 40648, 10, -4 },
{ 40648, 10, -4 },
{ 47719, 10, -4 },
{ 3141, 10, -3 },
{ 54475, 10, -4 },
{ 22171, 10, -4 },
{ 22171, 10, -4 },
{ 18344, 10, -4 },
{ 4007, 10, -3 },
{ 22749, 10, -4 },
{ 52202, 10, -4 },
{ 35472, 10, -4 },
{ 8039, 10, -4 },
{ 15958, 10, -4 },
{ 49614, 10, -4 },
{ 1634, 10, -4 },
{ 562, 10, -3 },
{ 39955, 10, -4 },
{ 56685, 10, -4 },
{ 37367, 10, -4 },
{ 54097, 10, -4 },
{ 44438, 10, -4 },
{ -14393, 10, -4 },
{ -30421, 10, -4 },
{ -2663, 10, -3 },
{ -4033, 10, -3 },
{ -32748, 10, -4 },
{ -46448, 10, -4 },
{ -42657, 10, -4 },
{ -48775, 10, -4 },
{ 4792, 10, -3 },
{ 39439, 10, -4 },
{ 41458, 10, -4 },
{ 46795, 10, -4 },
{ 51276, 10, -4 },
{ 53338, 10, -4 },
{ 2604, 10, -3 },
{ 54475, 10, -4 },
{ 60675, 10, -4 },
{ 54475, 10, -4 },
{ 46176, 10, -4 },
{ 4219, 10, -3 },
{ 19649, 10, -4 },
{ 1738, 10, -3 },
{ 25849, 10, -4 },
{ 55758, 10, -4 },
{ 57821, 10, -4 },
{ 37077, 10, -4 },
{ 29483, 10, -4 },
{ 33867, 10, -4 },
{ 5733, 10, -4 },
{ 18396, 10, -4 },
{ 1865, 10, -4 },
{ 45439, 10, -4 },
{ 35571, 10, -4 },
{ 62674, 10, -4 },
{ -10626, 10, -4 },
{ 58481, 10, -4 },
{ -26653, 10, -4 },
{ -20486, 10, -4 },
{ -42681, 10, -4 },
{ -30397, 10, -4 },
{ -52592, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
18,
21,
21,
22,
27,
28,
29,
29,
30,
32,
33,
34,
35,
38,
38,
39,
40,
41,
42
},
aid2 {
19,
17,
24,
22,
28,
27,
30,
31,
32,
33,
31,
34,
35,
36,
36,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 957, 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 8
},
{
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 3
},
{
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 8
},
{
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 '00000371F07BB9800600000000000000000000000000000000003060
C0000000160000015000001F02100800000D3EE1983633C683C006008802255250008208002527
00088A410E6EC88E3636C5B79B877968EEF613D8E9A7BCC8208E0C40006000080004188000C000
100008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]met
hyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzo
xazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]meth
yl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazoc
in-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-me
thylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihy
dro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]meth
yl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazoc
in-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]met
hyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,
5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R)-2-[[(3,4-dichlorobenzyl)-methyl-amino]methyl]-5
-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazoc
in-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)24-1
3-23(38-30(43)37-22-7-5-21(6-8-22)31(34,35)36)9-11-27(24)44-28(18)16-39(3)15-2
0-4-10-25(32)26(33)12-20/h4-13,18-19,28,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,1
9-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WZRJGOIAGUHCGN-BCRFLOQVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 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 "652.1830954"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H33Cl2F3N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "653.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1C
N(C)CC4=CC(=C(C=C4)Cl)Cl)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F
)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO"
},
{
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 { 941, 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 "652.1830954"
}
},
count {
heavy-atom 44,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}