PC-Compounds ::= {
{
id {
id cid 70036483
},
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
},
element {
cl,
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,
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,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
32,
32,
33,
34,
35,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
47,
47,
47,
49,
49,
49
},
aid2 {
29,
41,
18,
21,
16,
34,
23,
30,
39,
31,
33,
44,
34,
48,
49,
48,
15,
17,
23,
31,
37,
69,
15,
16,
19,
20,
50,
51,
52,
53,
22,
26,
23,
24,
54,
55,
56,
57,
58,
59,
60,
22,
25,
61,
27,
31,
62,
63,
30,
32,
28,
64,
29,
65,
29,
66,
33,
35,
67,
36,
38,
36,
68,
70,
40,
41,
71,
72,
73,
74,
75,
76,
42,
77,
45,
43,
46,
47,
78,
79,
80,
81,
82,
46,
83,
84,
48,
85,
86,
87,
88,
89
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 3,
top 23,
bottom 24,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 22,
bottom 25,
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
},
conformers {
{
x {
{ 153547, 10, -4 },
{ 9, 10, 0 },
{ 109339, 10, -4 },
{ 12222, 10, -3 },
{ 10003, 10, -3 },
{ 1382, 10, -2 },
{ 95, 10, -1 },
{ 14265, 10, -3 },
{ 109523, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 119088, 10, -4 },
{ 8, 10, 0 },
{ 118366, 10, -4 },
{ 121313, 10, -4 },
{ 115418, 10, -4 },
{ 126906, 10, -4 },
{ 105, 10, -1 },
{ 127922, 10, -4 },
{ 10881, 10, -3 },
{ 119088, 10, -4 },
{ 126906, 10, -4 },
{ 109339, 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 },
{ 75, 10, -1 },
{ 126075, 10, -4 },
{ 147755, 10, -4 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 144875, 10, -4 },
{ 75, 10, -1 },
{ 65, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 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 },
{ 619, 10, -2 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 15092, 10, -3 },
{ 146255, 10, -4 },
{ 138831, 10, -4 },
{ 781, 10, -2 },
{ 619, 10, -2 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 19209, 10, -4 },
{ 34948, 10, -4 },
{ 17977, 10, -4 },
{ -38459, 10, -4 },
{ -3696, 10, -4 },
{ 26097, 10, -4 },
{ 26288, 10, -4 },
{ 45596, 10, -4 },
{ -5024, 10, -3 },
{ 52268, 10, -4 },
{ 34948, 10, -4 },
{ -2268, 10, -4 },
{ 17628, 10, -4 },
{ -21573, 10, -4 },
{ -12017, 10, -4 },
{ -31128, 10, -4 },
{ 3967, 10, -4 },
{ 8967, 10, -4 },
{ -2452, 10, -3 },
{ -18625, 10, -4 },
{ 20202, 10, -4 },
{ 13967, 10, -4 },
{ -42, 10, -4 },
{ 8967, 10, -4 },
{ 29951, 10, -4 },
{ -1379, 10, -4 },
{ 19314, 10, -4 },
{ 3759, 10, -4 },
{ 14175, 10, -4 },
{ 32899, 10, -4 },
{ 17628, 10, -4 },
{ 36753, 10, -4 },
{ 42648, 10, -4 },
{ -48015, 10, -4 },
{ 46502, 10, -4 },
{ 4945, 10, -3 },
{ 26288, 10, -4 },
{ -55345, 10, -4 },
{ 29045, 10, -4 },
{ 26288, 10, -4 },
{ 34948, 10, -4 },
{ 34948, 10, -4 },
{ 34948, 10, -4 },
{ 55345, 10, -4 },
{ 43608, 10, -4 },
{ 43608, 10, -4 },
{ 43608, 10, -4 },
{ 43608, 10, -4 },
{ 52268, 10, -4 },
{ -1576, 10, -3 },
{ -11785, 10, -4 },
{ -283, 10, -2 },
{ -36071, 10, -4 },
{ 14217, 10, -4 },
{ -30444, 10, -4 },
{ -26347, 10, -4 },
{ -18595, 10, -4 },
{ -12701, 10, -4 },
{ -16798, 10, -4 },
{ -2455, 10, -3 },
{ 26213, 10, -4 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ -7579, 10, -4 },
{ 25513, 10, -4 },
{ 638, 10, -4 },
{ 34926, 10, -4 },
{ 5072, 10, -3 },
{ 12258, 10, -4 },
{ 55494, 10, -4 },
{ -59562, 10, -4 },
{ -5989, 10, -3 },
{ -51128, 10, -4 },
{ 2312, 10, -3 },
{ 30872, 10, -4 },
{ 34969, 10, -4 },
{ 20918, 10, -4 },
{ 32828, 10, -4 },
{ 28842, 10, -4 },
{ 53966, 10, -4 },
{ 6139, 10, -3 },
{ 56725, 10, -4 },
{ 48978, 10, -4 },
{ 48978, 10, -4 },
{ 45729, 10, -4 },
{ 49714, 10, -4 },
{ 58468, 10, -4 },
{ 52268, 10, -4 },
{ 46068, 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 {
17,
17,
18,
21,
22,
25,
25,
26,
27,
28,
30,
32,
33,
35,
37,
37,
40,
41,
42,
45
},
aid2 {
22,
26,
24,
61,
27,
30,
32,
28,
29,
29,
33,
35,
36,
36,
40,
41,
42,
45,
46,
46
}
}
}
}
}
},
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 { 114, 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 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 '00000371F07F3C000600000000000000000000000000000000003060
C0000580000000015000001E02100000000E1EE1982632CE83C00400880225D258028208002127
000888014EEE880F2736C5B39FC7302A67F611DAE807DDD8F38E04004160000A4010080082C000
148020000000000000'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 "methyl
3-[3-[[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]-4-chloro-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chl
oro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-
4-chlorophenyl]propanoic acid methyl 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 "methyl
3-[3-[[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]-4-c
hlorophenyl]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 "methyl
3-[3-[[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]-4-chlorophenyl]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 "methyl
3-[3-[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]-4-chlorany
l-phenyl]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)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-chl
oro-phenyl]propionic acid methyl 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/C36H40Cl2N2O9/c1-21(41)48-20-36(2,3)19-40-28-14-1
2-23(37)17-25(28)33(24-8-7-9-29(45-4)34(24)47-6)49-30(35(40)44)18-31(42)39-27-
16-22(10-13-26(27)38)11-15-32(43)46-5/h7-10,12-14,16-17,30,33H,11,15,18-20H2,1
-6H3,(H,39,42)/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 "BRYSIFMAARKDFX-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 { 56, 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 "714.2110862"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H40Cl2N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "715.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=C(C
=CC(=C3)CCC(=O)OC)Cl)C4=C(C(=CC=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=
O)NC3=C(C=CC(=C3)CCC(=O)OC)Cl)C4=C(C(=CC=C4)OC)OC"
},
{
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 "714.2110862"
}
},
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
}
}
}