PC-Compounds ::= {
{
id {
id cid 70036466
},
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,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
30,
30,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47
},
aid2 {
27,
15,
17,
16,
65,
21,
28,
36,
29,
31,
41,
45,
46,
45,
13,
14,
21,
29,
34,
67,
13,
16,
18,
19,
48,
49,
20,
24,
21,
22,
50,
51,
52,
20,
23,
53,
54,
55,
56,
57,
58,
59,
25,
29,
60,
61,
28,
30,
26,
62,
27,
63,
27,
64,
31,
32,
66,
33,
33,
68,
69,
35,
70,
71,
37,
39,
72,
73,
74,
38,
75,
40,
42,
43,
76,
44,
77,
78,
79,
80,
81,
43,
82,
83,
45,
84,
85,
47,
86,
87,
88,
89,
90
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 21,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 23,
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,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
conformers {
{
x {
{ 168547, 10, -4 },
{ 124339, 10, -4 },
{ 13722, 10, -3 },
{ 118104, 10, -4 },
{ 1532, 10, -2 },
{ 11, 10, 0 },
{ 15765, 10, -3 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 134088, 10, -4 },
{ 95, 10, -1 },
{ 133366, 10, -4 },
{ 136313, 10, -4 },
{ 141906, 10, -4 },
{ 12, 10, 0 },
{ 130418, 10, -4 },
{ 134088, 10, -4 },
{ 142922, 10, -4 },
{ 12381, 10, -3 },
{ 141906, 10, -4 },
{ 124339, 10, -4 },
{ 11, 10, 0 },
{ 136313, 10, -4 },
{ 150846, 10, -4 },
{ 150846, 10, -4 },
{ 159907, 10, -4 },
{ 159907, 10, -4 },
{ 145869, 10, -4 },
{ 105, 10, -1 },
{ 128983, 10, -4 },
{ 148094, 10, -4 },
{ 131208, 10, -4 },
{ 140764, 10, -4 },
{ 9, 10, 0 },
{ 8, 10, 0 },
{ 162755, 10, -4 },
{ 75, 10, -1 },
{ 65, 10, -1 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 159875, 10, -4 },
{ 6, 10, 0 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 141256, 10, -4 },
{ 130118, 10, -4 },
{ 116701, 10, -4 },
{ 124901, 10, -4 },
{ 126675, 10, -4 },
{ 128078, 10, -4 },
{ 141095, 10, -4 },
{ 148847, 10, -4 },
{ 144749, 10, -4 },
{ 125638, 10, -4 },
{ 117885, 10, -4 },
{ 121983, 10, -4 },
{ 104174, 10, -4 },
{ 111077, 10, -4 },
{ 150774, 10, -4 },
{ 150774, 10, -4 },
{ 165264, 10, -4 },
{ 135393, 10, -4 },
{ 123058, 10, -4 },
{ 919, 10, -2 },
{ 126663, 10, -4 },
{ 142143, 10, -4 },
{ 95826, 10, -4 },
{ 88923, 10, -4 },
{ 164583, 10, -4 },
{ 16868, 10, -3 },
{ 160928, 10, -4 },
{ 781, 10, -2 },
{ 781, 10, -2 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 16592, 10, -3 },
{ 161255, 10, -4 },
{ 153831, 10, -4 },
{ 538, 10, -2 },
{ 619, 10, -2 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ -4394, 10, -3 },
{ -13342, 10, -4 },
{ 20616, 10, -4 },
{ 20807, 10, -4 },
{ 40115, 10, -4 },
{ -5174, 10, -4 },
{ -13834, 10, -4 },
{ -7748, 10, -4 },
{ 12147, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ -1514, 10, -4 },
{ 3486, 10, -4 },
{ -36609, 10, -4 },
{ 14721, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 8486, 10, -4 },
{ -5523, 10, -4 },
{ 3486, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 27418, 10, -4 },
{ 12147, 10, -4 },
{ 31272, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ 20807, 10, -4 },
{ 20807, 10, -4 },
{ 23564, 10, -4 },
{ 12147, 10, -4 },
{ 12147, 10, -4 },
{ 29467, 10, -4 },
{ 3486, 10, -4 },
{ 49864, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 3486, 10, -4 },
{ -5174, 10, -4 },
{ -13834, 10, -4 },
{ -13834, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 8736, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ 20732, 10, -4 },
{ -35925, 10, -4 },
{ -31828, 10, -4 },
{ -24076, 10, -4 },
{ -18181, 10, -4 },
{ -22278, 10, -4 },
{ -3003, 10, -3 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ -4842, 10, -4 },
{ -49864, 10, -4 },
{ 29445, 10, -4 },
{ 6777, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ 22928, 10, -4 },
{ 26913, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 6777, 10, -4 },
{ 34837, 10, -4 },
{ -2619, 10, -4 },
{ 1366, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 },
{ 20807, 10, -4 },
{ 34837, 10, -4 },
{ 9592, 10, -4 },
{ 5607, 10, -4 },
{ -1994, 10, -3 },
{ -15955, 10, -4 },
{ -7634, 10, -4 },
{ -13834, 10, -4 },
{ -20034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
17,
20,
23,
23,
24,
25,
26,
28,
30,
31,
32,
35,
35,
37,
38,
39,
42
},
aid2 {
20,
24,
22,
53,
25,
28,
30,
26,
27,
27,
31,
32,
33,
33,
37,
39,
38,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 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 8
},
{
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 2
},
{
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 15
},
{
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 '00000371F07F3C000400000000000000000000000000000000003060
C0000580000000015000001E02100800000E1EE1982632CE83C00600880225D258028208002127
000888814EEE880F3736C5B39F87702A67F611DAE807DDD8F38E00004320000A40000000864000
148000000000000000'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 "ethyl
3-[3-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl
-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate"
},
{
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 "3-[3-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]me
thyl]phenyl]propanoic acid ethyl ester"
},
{
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 "ethyl
3-[3-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydrox
y-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methy
l]phenyl]propanoate"
},
{
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 "ethyl
3-[3-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl
propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate"
},
{
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 "ethyl
3-[3-[[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxida
nyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]methyl]phen
yl]propanoate"
},
{
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 "3-[3-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methy
l]phenyl]propionic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H43ClN2O8/c1-6-46-32(42)16-13-23-9-7-10-24(17-
23)20-38-31(41)19-30-35(43)39(21-36(2,3)22-40)28-15-14-25(37)18-27(28)33(47-30
)26-11-8-12-29(44-4)34(26)45-5/h7-12,14-15,17-18,30,33,40H,6,13,16,19-22H2,1-5
H3,(H,38,41)/t30-,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GSGDBAIJLXIRTQ-LXANVCGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "666.2707940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H43ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "667.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCC1=CC(=CC=C1)CNC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C
(O2)C4=C(C(=CC=C4)OC)OC)CC(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 "CCOC(=O)CCC1=CC(=CC=C1)CNC(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3
)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(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 { 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 "666.2707940"
}
},
count {
heavy-atom 47,
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
}
}
}