PC-Compounds ::= {
{
id {
id cid 70036463
},
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,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
30,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47
},
aid2 {
29,
14,
16,
17,
66,
18,
30,
42,
26,
33,
44,
45,
46,
45,
13,
15,
18,
27,
70,
71,
13,
17,
20,
21,
48,
49,
18,
22,
50,
19,
24,
19,
23,
51,
52,
53,
25,
54,
55,
56,
57,
58,
59,
26,
60,
61,
30,
31,
28,
62,
29,
63,
27,
32,
64,
29,
65,
33,
34,
67,
36,
37,
35,
35,
68,
69,
38,
72,
40,
73,
39,
41,
43,
74,
75,
41,
76,
77,
78,
79,
80,
45,
81,
82,
83,
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,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 18,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 19,
bottom 23,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 26,
bottom 32,
below 64,
parity any,
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 {
{ 113547, 10, -4 },
{ 69339, 10, -4 },
{ 8222, 10, -3 },
{ 63104, 10, -4 },
{ 982, 10, -2 },
{ 55, 10, -1 },
{ 10265, 10, -3 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 79088, 10, -4 },
{ 35, 10, -1 },
{ 78366, 10, -4 },
{ 81313, 10, -4 },
{ 65, 10, -1 },
{ 86906, 10, -4 },
{ 79088, 10, -4 },
{ 75418, 10, -4 },
{ 69339, 10, -4 },
{ 86906, 10, -4 },
{ 87922, 10, -4 },
{ 6881, 10, -3 },
{ 55, 10, -1 },
{ 81313, 10, -4 },
{ 95846, 10, -4 },
{ 95846, 10, -4 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 104907, 10, -4 },
{ 104907, 10, -4 },
{ 90869, 10, -4 },
{ 73983, 10, -4 },
{ 35, 10, -1 },
{ 93094, 10, -4 },
{ 76208, 10, -4 },
{ 85764, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 107755, 10, -4 },
{ 35, 10, -1 },
{ 104875, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 86256, 10, -4 },
{ 75118, 10, -4 },
{ 61701, 10, -4 },
{ 73078, 10, -4 },
{ 69901, 10, -4 },
{ 71675, 10, -4 },
{ 86095, 10, -4 },
{ 93847, 10, -4 },
{ 89749, 10, -4 },
{ 70638, 10, -4 },
{ 62886, 10, -4 },
{ 66983, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 95774, 10, -4 },
{ 95774, 10, -4 },
{ 431, 10, -2 },
{ 110264, 10, -4 },
{ 80393, 10, -4 },
{ 68058, 10, -4 },
{ 71663, 10, -4 },
{ 87143, 10, -4 },
{ 288, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 109583, 10, -4 },
{ 11368, 10, -3 },
{ 105928, 10, -4 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 11092, 10, -3 },
{ 106255, 10, -4 },
{ 98831, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 }
},
y {
{ -6384, 10, -4 },
{ -7616, 10, -4 },
{ -64052, 10, -4 },
{ -33454, 10, -4 },
{ 504, 10, -4 },
{ 695, 10, -4 },
{ 20003, 10, -4 },
{ 52656, 10, -4 },
{ 43996, 10, -4 },
{ -27861, 10, -4 },
{ -16626, 10, -4 },
{ -47166, 10, -4 },
{ -3761, 10, -3 },
{ -16626, 10, -4 },
{ -21626, 10, -4 },
{ -5391, 10, -4 },
{ -56722, 10, -4 },
{ -25636, 10, -4 },
{ -11626, 10, -4 },
{ -50113, 10, -4 },
{ -44218, 10, -4 },
{ -16626, 10, -4 },
{ 4358, 10, -4 },
{ -26972, 10, -4 },
{ -6279, 10, -4 },
{ -7966, 10, -4 },
{ -7966, 10, -4 },
{ -21834, 10, -4 },
{ -11418, 10, -4 },
{ 7306, 10, -4 },
{ 1116, 10, -3 },
{ 695, 10, -4 },
{ 17055, 10, -4 },
{ 20909, 10, -4 },
{ 23857, 10, -4 },
{ 9355, 10, -4 },
{ 695, 10, -4 },
{ 18015, 10, -4 },
{ 26675, 10, -4 },
{ 9355, 10, -4 },
{ 18015, 10, -4 },
{ 3452, 10, -4 },
{ 35336, 10, -4 },
{ 29752, 10, -4 },
{ 43996, 10, -4 },
{ 61316, 10, -4 },
{ 69977, 10, -4 },
{ -41354, 10, -4 },
{ -37378, 10, -4 },
{ -11376, 10, -4 },
{ 619, 10, -4 },
{ -53893, 10, -4 },
{ -61664, 10, -4 },
{ -56038, 10, -4 },
{ -5194, 10, -3 },
{ -44188, 10, -4 },
{ -38294, 10, -4 },
{ -42391, 10, -4 },
{ -50143, 10, -4 },
{ -18746, 10, -4 },
{ -22732, 10, -4 },
{ -33172, 10, -4 },
{ -8, 10, -3 },
{ -13335, 10, -4 },
{ -24955, 10, -4 },
{ -69977, 10, -4 },
{ 9333, 10, -4 },
{ 25126, 10, -4 },
{ 29901, 10, -4 },
{ -16626, 10, -4 },
{ -21995, 10, -4 },
{ 9355, 10, -4 },
{ -4675, 10, -4 },
{ 2269, 10, -3 },
{ 30661, 10, -4 },
{ 9355, 10, -4 },
{ 23384, 10, -4 },
{ -2473, 10, -4 },
{ 5279, 10, -4 },
{ 9376, 10, -4 },
{ 39321, 10, -4 },
{ 3135, 10, -3 },
{ 28372, 10, -4 },
{ 35796, 10, -4 },
{ 31132, 10, -4 },
{ 57331, 10, -4 },
{ 65302, 10, -4 },
{ 73077, 10, -4 },
{ 75346, 10, -4 },
{ 66877, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
15,
16,
19,
23,
23,
24,
25,
27,
28,
30,
31,
32,
32,
33,
34,
36,
37,
38,
40
},
aid2 {
22,
19,
24,
51,
25,
30,
31,
28,
29,
11,
29,
33,
34,
36,
37,
35,
35,
38,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 104, 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 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
C0000580000000015000001E02100800000E3EE1982632CE834006008802A5D258028208002127
00088881CEEE880F3736C5B79F87702A67E611DAE807FDD9F39E00004320000A40000000864000
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-[1-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-di
methyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-oxo-propyl]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-[1-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-
1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-oxopropyl]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-[3-[1-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-oxopropyl
]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-[1-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-di
methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-oxopropyl]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-[1-azanyl-3-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl
-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]-2-oxidanylidene-
propyl]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-[1-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-
1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]-2-keto-prop
yl]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/c1-6-46-31(42)16-13-22-9-7-10-23(17-
22)32(38)28(41)19-30-35(43)39(20-36(2,3)21-40)27-15-14-24(37)18-26(27)33(47-30
)25-11-8-12-29(44-4)34(25)45-5/h7-12,14-15,17-18,30,32-33,40H,6,13,16,19-21,38
H2,1-5H3/t30-,32?,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 "LRMPKAPACKHLMT-PVJGKJCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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)C(C(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C
(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO)N"
},
{
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)C(C(=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)N"
},
{
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 { 138, 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 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}