PC-Compounds ::= {
{
id {
id cid 70036560
},
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,
91,
92
},
element {
cl,
o,
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,
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,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
31,
31,
32,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
49
},
aid2 {
28,
19,
20,
15,
33,
21,
29,
38,
30,
32,
42,
33,
47,
48,
47,
14,
16,
21,
30,
37,
69,
14,
15,
17,
18,
50,
51,
52,
53,
22,
25,
55,
56,
57,
58,
59,
60,
21,
23,
54,
22,
24,
61,
26,
30,
62,
63,
29,
31,
27,
64,
28,
65,
28,
66,
32,
34,
67,
35,
36,
35,
68,
70,
71,
72,
73,
39,
40,
74,
75,
76,
43,
77,
44,
78,
43,
44,
45,
81,
82,
83,
79,
80,
46,
84,
85,
47,
86,
87,
49,
88,
89,
90,
91,
92
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 2,
top 21,
bottom 23,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 22,
bottom 24,
below 61,
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,
91,
92
},
conformers {
{
x {
{ 153547, 10, -4 },
{ 109339, 10, -4 },
{ 12222, 10, -3 },
{ 10003, 10, -3 },
{ 1382, 10, -2 },
{ 95, 10, -1 },
{ 14265, 10, -3 },
{ 109523, 10, -4 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 119088, 10, -4 },
{ 8, 10, 0 },
{ 118366, 10, -4 },
{ 121313, 10, -4 },
{ 115418, 10, -4 },
{ 126906, 10, -4 },
{ 127922, 10, -4 },
{ 10881, 10, -3 },
{ 105, 10, -1 },
{ 119088, 10, -4 },
{ 109339, 10, -4 },
{ 126906, 10, -4 },
{ 95, 10, -1 },
{ 121313, 10, -4 },
{ 135846, 10, -4 },
{ 135846, 10, -4 },
{ 144907, 10, -4 },
{ 144907, 10, -4 },
{ 130869, 10, -4 },
{ 9, 10, 0 },
{ 113983, 10, -4 },
{ 133094, 10, -4 },
{ 119273, 10, -4 },
{ 116208, 10, -4 },
{ 125764, 10, -4 },
{ 126075, 10, -4 },
{ 75, 10, -1 },
{ 147755, 10, -4 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 144875, 10, -4 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 126256, 10, -4 },
{ 115118, 10, -4 },
{ 109901, 10, -4 },
{ 111675, 10, -4 },
{ 101701, 10, -4 },
{ 126095, 10, -4 },
{ 133847, 10, -4 },
{ 129749, 10, -4 },
{ 110638, 10, -4 },
{ 102885, 10, -4 },
{ 106983, 10, -4 },
{ 113078, 10, -4 },
{ 89174, 10, -4 },
{ 96077, 10, -4 },
{ 135774, 10, -4 },
{ 135774, 10, -4 },
{ 150264, 10, -4 },
{ 108058, 10, -4 },
{ 111663, 10, -4 },
{ 769, 10, -2 },
{ 127143, 10, -4 },
{ 12153, 10, -3 },
{ 130292, 10, -4 },
{ 130619, 10, -4 },
{ 149583, 10, -4 },
{ 15368, 10, -3 },
{ 145928, 10, -4 },
{ 862, 10, -2 },
{ 619, 10, -2 },
{ 781, 10, -2 },
{ 538, 10, -2 },
{ 15092, 10, -3 },
{ 146255, 10, -4 },
{ 138831, 10, -4 },
{ 65826, 10, -4 },
{ 58923, 10, -4 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 12087, 10, -4 },
{ 10855, 10, -4 },
{ -45581, 10, -4 },
{ -10818, 10, -4 },
{ 18975, 10, -4 },
{ 19166, 10, -4 },
{ 38474, 10, -4 },
{ -57362, 10, -4 },
{ 53807, 10, -4 },
{ 62467, 10, -4 },
{ -939, 10, -3 },
{ 10506, 10, -4 },
{ -28695, 10, -4 },
{ -19139, 10, -4 },
{ -3825, 10, -3 },
{ -3155, 10, -4 },
{ -31642, 10, -4 },
{ -25747, 10, -4 },
{ 1845, 10, -4 },
{ 1308, 10, -3 },
{ -7164, 10, -4 },
{ 6845, 10, -4 },
{ 1845, 10, -4 },
{ 2283, 10, -3 },
{ -8501, 10, -4 },
{ 12192, 10, -4 },
{ -3363, 10, -4 },
{ 7053, 10, -4 },
{ 25777, 10, -4 },
{ 10506, 10, -4 },
{ 29631, 10, -4 },
{ 35526, 10, -4 },
{ -55137, 10, -4 },
{ 3938, 10, -3 },
{ 42328, 10, -4 },
{ -62467, 10, -4 },
{ 19166, 10, -4 },
{ 21923, 10, -4 },
{ 27826, 10, -4 },
{ 19166, 10, -4 },
{ 36486, 10, -4 },
{ 48223, 10, -4 },
{ 36486, 10, -4 },
{ 27826, 10, -4 },
{ 45147, 10, -4 },
{ 45147, 10, -4 },
{ 53807, 10, -4 },
{ 62467, 10, -4 },
{ 62467, 10, -4 },
{ -22882, 10, -4 },
{ -18907, 10, -4 },
{ -35422, 10, -4 },
{ -43193, 10, -4 },
{ 7095, 10, -4 },
{ -37566, 10, -4 },
{ -33469, 10, -4 },
{ -25717, 10, -4 },
{ -19822, 10, -4 },
{ -2392, 10, -3 },
{ -31672, 10, -4 },
{ 19091, 10, -4 },
{ -275, 10, -4 },
{ -4261, 10, -4 },
{ -14701, 10, -4 },
{ 18392, 10, -4 },
{ -6484, 10, -4 },
{ 27804, 10, -4 },
{ 43598, 10, -4 },
{ 5136, 10, -4 },
{ 48373, 10, -4 },
{ -66684, 10, -4 },
{ -67012, 10, -4 },
{ -5825, 10, -3 },
{ 15998, 10, -4 },
{ 2375, 10, -3 },
{ 27847, 10, -4 },
{ 27826, 10, -4 },
{ 13796, 10, -4 },
{ 41856, 10, -4 },
{ 27826, 10, -4 },
{ 46844, 10, -4 },
{ 54268, 10, -4 },
{ 49603, 10, -4 },
{ 47267, 10, -4 },
{ 51252, 10, -4 },
{ 43026, 10, -4 },
{ 39041, 10, -4 },
{ 64588, 10, -4 },
{ 68573, 10, -4 },
{ 68667, 10, -4 },
{ 62467, 10, -4 },
{ 56267, 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 {
16,
16,
19,
20,
22,
24,
24,
25,
26,
27,
29,
31,
32,
34,
37,
37,
39,
40,
41,
41
},
aid2 {
22,
25,
23,
61,
26,
29,
31,
27,
28,
28,
32,
34,
35,
35,
39,
40,
43,
44,
43,
44
}
}
}
}
}
},
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 { 111, 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 9
},
{
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 1
},
{
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 16
},
{
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
C0000580000000015000001E02100000000E1EE1982632CE83C00400880225D258028208002127
000888014EEE880F2736C5B39F87302A67F611DAE807DDD8F38E08004120000A40001000824000
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-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxy
phenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]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-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chl
oro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]p
henyl]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-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5
-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phen
yl]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-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethox
yphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]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-[4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimet
hoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]prop
anoate"
},
{
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-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]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/C37H43ClN2O9/c1-7-47-33(43)18-13-24-11-15-26(16-1
2-24)39-32(42)20-31-36(44)40(21-37(3,4)22-48-23(2)41)29-17-14-25(38)19-28(29)3
4(49-31)27-9-8-10-30(45-5)35(27)46-6/h8-12,14-17,19,31,34H,7,13,18,20-22H2,1-6
H3,(H,39,42)/t31-,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GCZMMDLXJPSERY-QIKUIUABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "694.2657086"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H43ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "695.2"
},
{
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=C(C=C1)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(
O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C"
},
{
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=C(C=C1)NC(=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)COC(=O)C"
},
{
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 { 13, 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 "694.2657086"
}
},
count {
heavy-atom 49,
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
}
}
}