PC-Compounds ::= {
{
id {
id cid 70034445
},
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
},
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,
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
38,
39,
39,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
37,
19,
35,
22,
26,
19,
24,
25,
29,
79,
38,
43,
40,
44,
18,
24,
57,
21,
25,
27,
13,
14,
18,
45,
16,
46,
47,
17,
48,
49,
16,
17,
19,
50,
51,
52,
53,
54,
55,
56,
21,
29,
30,
31,
58,
59,
23,
25,
60,
24,
61,
62,
28,
32,
63,
28,
33,
34,
64,
65,
66,
67,
68,
69,
70,
71,
38,
39,
36,
72,
37,
73,
74,
75,
76,
37,
77,
40,
41,
78,
42,
42,
80,
81,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 3,
top 25,
bottom 23,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 28,
bottom 32,
below 63,
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
},
conformers {
{
x {
{ 153547, 10, -4 },
{ 3, 10, 0 },
{ 109339, 10, -4 },
{ 3, 10, 0 },
{ 95, 10, -1 },
{ 10003, 10, -3 },
{ 12222, 10, -3 },
{ 1382, 10, -2 },
{ 14265, 10, -3 },
{ 8, 10, 0 },
{ 119088, 10, -4 },
{ 65, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 75, 10, -1 },
{ 35, 10, -1 },
{ 118366, 10, -4 },
{ 121313, 10, -4 },
{ 105, 10, -1 },
{ 95, 10, -1 },
{ 9, 10, 0 },
{ 109339, 10, -4 },
{ 119088, 10, -4 },
{ 126906, 10, -4 },
{ 126906, 10, -4 },
{ 115418, 10, -4 },
{ 127922, 10, -4 },
{ 10881, 10, -3 },
{ 121313, 10, -4 },
{ 135846, 10, -4 },
{ 135846, 10, -4 },
{ 2, 10, 0 },
{ 144907, 10, -4 },
{ 144907, 10, -4 },
{ 130869, 10, -4 },
{ 113983, 10, -4 },
{ 133094, 10, -4 },
{ 116208, 10, -4 },
{ 125764, 10, -4 },
{ 147755, 10, -4 },
{ 144875, 10, -4 },
{ 681, 10, -2 },
{ 65826, 10, -4 },
{ 58923, 10, -4 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 419, 10, -2 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 80826, 10, -4 },
{ 73923, 10, -4 },
{ 769, 10, -2 },
{ 126256, 10, -4 },
{ 115118, 10, -4 },
{ 101701, 10, -4 },
{ 89174, 10, -4 },
{ 96077, 10, -4 },
{ 113078, 10, -4 },
{ 109901, 10, -4 },
{ 111675, 10, -4 },
{ 126095, 10, -4 },
{ 133847, 10, -4 },
{ 129749, 10, -4 },
{ 110638, 10, -4 },
{ 102885, 10, -4 },
{ 106983, 10, -4 },
{ 135774, 10, -4 },
{ 135774, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 150264, 10, -4 },
{ 108058, 10, -4 },
{ 120393, 10, -4 },
{ 111663, 10, -4 },
{ 127143, 10, -4 },
{ 149583, 10, -4 },
{ 15368, 10, -3 },
{ 145928, 10, -4 },
{ 15092, 10, -3 },
{ 146255, 10, -4 },
{ 138831, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 29467, 10, -4 },
{ 12496, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ -9177, 10, -4 },
{ -4394, 10, -3 },
{ 20616, 10, -4 },
{ 40115, 10, -4 },
{ 12147, 10, -4 },
{ -7748, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ 20807, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ 3486, 10, -4 },
{ 3486, 10, -4 },
{ 12147, 10, -4 },
{ -5523, 10, -4 },
{ 14721, 10, -4 },
{ -1514, 10, -4 },
{ 8486, 10, -4 },
{ -36609, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ 29467, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 27418, 10, -4 },
{ 31272, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ 15438, 10, -4 },
{ 31588, 10, -4 },
{ 35573, 10, -4 },
{ 6041, 10, -4 },
{ 10026, 10, -4 },
{ 15438, 10, -4 },
{ 35573, 10, -4 },
{ 31588, 10, -4 },
{ 10026, 10, -4 },
{ 6041, 10, -4 },
{ 22928, 10, -4 },
{ 26913, 10, -4 },
{ 6777, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 8736, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 20732, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ -35925, 10, -4 },
{ -31828, 10, -4 },
{ -24076, 10, -4 },
{ -18181, 10, -4 },
{ -22278, 10, -4 },
{ -3003, 10, -3 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ 35667, 10, -4 },
{ 29467, 10, -4 },
{ 23267, 10, -4 },
{ -4842, 10, -4 },
{ 29445, 10, -4 },
{ -49864, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
26,
27,
27,
28,
32,
32,
33,
34,
36,
38,
39,
40,
41
},
aid2 {
23,
63,
28,
33,
34,
38,
39,
36,
37,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 { 973, 10, 0 }
},
{
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 12
},
{
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
C0000580000000014000001E02100800000F1EE1982632CE83C00600880225D258028208002127
000888814EEE880F3736C5B39F87702A67F611DAE807DDD8F38E00004120000A40008000824000
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 "methyl
4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-pr
opyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]cyclohexanecarboxylate"
},
{
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 "4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydr
oxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]methy
l]-1-cyclohexanecarboxylic 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
4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2
,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]c
yclohexane-1-carboxylate"
},
{
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
4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpro
pyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]cyclohexane-1-carboxyl
ate"
},
{
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
4-[[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl
-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]methyl]cyclohe
xane-1-carboxylate"
},
{
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 "4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydr
oxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]c
yclohexanecarboxylic 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/C33H43ClN2O8/c1-33(2,19-37)18-36-25-14-13-22(34)1
5-24(25)29(23-7-6-8-26(41-3)30(23)42-4)44-27(31(36)39)16-28(38)35-17-20-9-11-2
1(12-10-20)32(40)43-5/h6-8,13-15,20-21,27,29,37H,9-12,16-19H2,1-5H3,(H,35,38)/
t20?,21?,27-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FPSPTTUYIVDYAF-MITRMHCDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "630.2707940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H43ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCC3CCC(CC3)C(=O
)OC)C4=C(C(=CC=C4)OC)OC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NCC3CCC
(CC3)C(=O)OC)C4=C(C(=CC=C4)OC)OC)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 "630.2707940"
}
},
count {
heavy-atom 44,
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
}
}
}