PC-Compounds ::= {
{
id {
id cid 44202588
},
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,
81
},
element {
s,
f,
f,
f,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
5,
6,
7,
7,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
36,
36,
37,
37,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
8,
9,
13,
30,
46,
46,
46,
17,
23,
22,
25,
69,
38,
42,
35,
18,
20,
22,
19,
27,
28,
35,
68,
35,
39,
74,
17,
18,
21,
47,
19,
48,
49,
50,
51,
52,
25,
26,
53,
54,
55,
56,
24,
24,
28,
29,
57,
58,
59,
60,
61,
62,
63,
64,
31,
32,
65,
33,
34,
32,
66,
67,
36,
70,
37,
71,
38,
72,
38,
73,
40,
41,
43,
75,
44,
76,
77,
78,
79,
45,
80,
45,
81,
46
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 21,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 16,
bottom 19,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 25,
bottom 26,
below 53,
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,
78,
79,
80,
81
},
conformers {
{
x {
{ 84035, 10, -4 },
{ 74572, 10, -4 },
{ 8305, 10, -3 },
{ 63253, 10, -4 },
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 84035, 10, -4 },
{ 84035, 10, -4 },
{ 124035, 10, -4 },
{ 50327, 10, -4 },
{ 3673, 10, -3 },
{ 74035, 10, -4 },
{ 5677, 10, -3 },
{ 67472, 10, -4 },
{ 55208, 10, -4 },
{ 59035, 10, -4 },
{ 45969, 10, -4 },
{ 69035, 10, -4 },
{ 29659, 10, -4 },
{ 62279, 10, -4 },
{ 32904, 10, -4 },
{ 45969, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 69035, 10, -4 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 94035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 99035, 10, -4 },
{ 99035, 10, -4 },
{ 5819, 10, -3 },
{ 109035, 10, -4 },
{ 109035, 10, -4 },
{ 114035, 10, -4 },
{ 68892, 10, -4 },
{ 6103, 10, -3 },
{ 78175, 10, -4 },
{ 129035, 10, -4 },
{ 6245, 10, -3 },
{ 79594, 10, -4 },
{ 71732, 10, -4 },
{ 73152, 10, -4 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 28055, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 37867, 10, -4 },
{ 35804, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 2267, 10, -3 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 26781, 10, -4 },
{ 95935, 10, -4 },
{ 95935, 10, -4 },
{ 112135, 10, -4 },
{ 112135, 10, -4 },
{ 72347, 10, -4 },
{ 55275, 10, -4 },
{ 8305, 10, -3 },
{ 134404, 10, -4 },
{ 132135, 10, -4 },
{ 123665, 10, -4 },
{ 57575, 10, -4 },
{ 8535, 10, -3 }
},
y {
{ 34247, 10, -4 },
{ -64616, 10, -4 },
{ -53297, 10, -4 },
{ -56137, 10, -4 },
{ 16348, 10, -4 },
{ 25587, 10, -4 },
{ 58627, 10, -4 },
{ 44247, 10, -4 },
{ 24247, 10, -4 },
{ 34247, 10, -4 },
{ -17581, 10, -4 },
{ 34826, 10, -4 },
{ 34247, 10, -4 },
{ -1504, 10, -4 },
{ -15122, 10, -4 },
{ 34826, 10, -4 },
{ 25587, 10, -4 },
{ 38652, 10, -4 },
{ 25587, 10, -4 },
{ 41896, 10, -4 },
{ 41896, 10, -4 },
{ 25587, 10, -4 },
{ 12521, 10, -4 },
{ 16348, 10, -4 },
{ 51556, 10, -4 },
{ 39308, 10, -4 },
{ 42907, 10, -4 },
{ 2216, 10, -4 },
{ 10135, 10, -4 },
{ 34247, 10, -4 },
{ -4189, 10, -4 },
{ -202, 10, -4 },
{ 42907, 10, -4 },
{ 25587, 10, -4 },
{ -11402, 10, -4 },
{ 42907, 10, -4 },
{ 25587, 10, -4 },
{ 34247, 10, -4 },
{ -25021, 10, -4 },
{ -312, 10, -2 },
{ -28741, 10, -4 },
{ 42907, 10, -4 },
{ -41098, 10, -4 },
{ -38639, 10, -4 },
{ -44818, 10, -4 },
{ -54717, 10, -4 },
{ 40906, 10, -4 },
{ 20432, 10, -4 },
{ 43571, 10, -4 },
{ 43571, 10, -4 },
{ 19481, 10, -4 },
{ 23466, 10, -4 },
{ 35908, 10, -4 },
{ 37512, 10, -4 },
{ 46281, 10, -4 },
{ 46281, 10, -4 },
{ 48936, 10, -4 },
{ 56634, 10, -4 },
{ 45297, 10, -4 },
{ 37704, 10, -4 },
{ 3332, 10, -3 },
{ 46007, 10, -4 },
{ 48276, 10, -4 },
{ 39807, 10, -4 },
{ 12574, 10, -4 },
{ -10332, 10, -4 },
{ -3958, 10, -4 },
{ 2327, 10, -4 },
{ 64616, 10, -4 },
{ 48276, 10, -4 },
{ 20217, 10, -4 },
{ 48276, 10, -4 },
{ 20217, 10, -4 },
{ -11291, 10, -4 },
{ -28894, 10, -4 },
{ -2491, 10, -3 },
{ 39807, 10, -4 },
{ 48276, 10, -4 },
{ 46007, 10, -4 },
{ -44929, 10, -4 },
{ -40946, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
20,
23,
23,
24,
28,
29,
30,
30,
31,
33,
34,
36,
37,
39,
39,
40,
41,
43,
44
},
aid2 {
21,
19,
26,
24,
28,
29,
31,
32,
33,
34,
32,
36,
37,
38,
38,
40,
41,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07BB9804000000000000000000000000000000000003060
C0000000160000015000001F04104800000D3CE1D81633C783C00602880225525070C208102522
000888190F6CC88E3636C4B59B877968EEF613D8E9A79CC8208E08800040000810001100008000
102000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-2-[[(4-methox
yphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzox
azocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphe
nyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-
yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihyd
ro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphe
nyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]meth
yl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5
-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-2-[[(4
-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-3,4-dihydro-2H-1,5-benzo
xazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H35F3N4O7S/c1-19-16-38(20(2)18-39)29(40)25-6-5
-7-26(36-30(41)35-22-10-8-21(9-11-22)31(32,33)34)28(25)45-27(19)17-37(3)46(42,
43)24-14-12-23(44-4)13-15-24/h5-15,19-20,27,39H,16-18H2,1-4H3,(H2,35,36,41)/t1
9-,20+,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DGFMXYCUCHIROH-ASHZAFPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "664.21785513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35F3N4O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "664.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1C
N(C)S(=O)(=O)C4=CC=C(C=C4)OC)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 146, 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 "664.21785513"
}
},
count {
heavy-atom 46,
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
}
}
}