PC-Compounds ::= {
{
id {
id cid 70034313
},
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
},
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,
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,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
29,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
28,
14,
16,
17,
59,
19,
29,
39,
26,
32,
40,
41,
80,
41,
13,
15,
19,
26,
31,
61,
13,
17,
20,
21,
42,
43,
19,
22,
44,
18,
24,
18,
23,
45,
46,
47,
25,
48,
49,
50,
51,
52,
53,
26,
54,
55,
29,
30,
27,
56,
28,
57,
28,
58,
32,
34,
60,
33,
62,
63,
36,
35,
64,
65,
36,
66,
37,
67,
68,
69,
38,
70,
71,
41,
72,
73,
74,
75,
76,
77,
78,
79
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 19,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 18,
bottom 23,
below 45,
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
},
conformers {
{
x {
{ 149747, 10, -4 },
{ 105539, 10, -4 },
{ 11842, 10, -3 },
{ 9623, 10, -3 },
{ 1344, 10, -2 },
{ 912, 10, -2 },
{ 13885, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 115288, 10, -4 },
{ 762, 10, -2 },
{ 114566, 10, -4 },
{ 117513, 10, -4 },
{ 1012, 10, -2 },
{ 123106, 10, -4 },
{ 115288, 10, -4 },
{ 111618, 10, -4 },
{ 123106, 10, -4 },
{ 105539, 10, -4 },
{ 124122, 10, -4 },
{ 10501, 10, -3 },
{ 912, 10, -2 },
{ 117513, 10, -4 },
{ 132046, 10, -4 },
{ 132046, 10, -4 },
{ 862, 10, -2 },
{ 141107, 10, -4 },
{ 141107, 10, -4 },
{ 127069, 10, -4 },
{ 110183, 10, -4 },
{ 712, 10, -2 },
{ 129294, 10, -4 },
{ 612, 10, -2 },
{ 112408, 10, -4 },
{ 562, 10, -2 },
{ 121964, 10, -4 },
{ 462, 10, -2 },
{ 412, 10, -2 },
{ 143955, 10, -4 },
{ 141075, 10, -4 },
{ 312, 10, -2 },
{ 122456, 10, -4 },
{ 111318, 10, -4 },
{ 97901, 10, -4 },
{ 109278, 10, -4 },
{ 106101, 10, -4 },
{ 107875, 10, -4 },
{ 122295, 10, -4 },
{ 130047, 10, -4 },
{ 125949, 10, -4 },
{ 106838, 10, -4 },
{ 99086, 10, -4 },
{ 103183, 10, -4 },
{ 85374, 10, -4 },
{ 92277, 10, -4 },
{ 131974, 10, -4 },
{ 131974, 10, -4 },
{ 146464, 10, -4 },
{ 116593, 10, -4 },
{ 104258, 10, -4 },
{ 731, 10, -2 },
{ 77026, 10, -4 },
{ 70123, 10, -4 },
{ 55374, 10, -4 },
{ 62277, 10, -4 },
{ 107863, 10, -4 },
{ 62026, 10, -4 },
{ 55123, 10, -4 },
{ 123343, 10, -4 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 47026, 10, -4 },
{ 40123, 10, -4 },
{ 145783, 10, -4 },
{ 14988, 10, -3 },
{ 142128, 10, -4 },
{ 14712, 10, -3 },
{ 142455, 10, -4 },
{ 135031, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ -4394, 10, -3 },
{ -9177, 10, -4 },
{ 20616, 10, -4 },
{ 20807, 10, -4 },
{ 40115, 10, -4 },
{ 46788, 10, -4 },
{ 29467, 10, -4 },
{ -7748, 10, -4 },
{ 12147, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ 3486, 10, -4 },
{ -1514, 10, -4 },
{ 14721, 10, -4 },
{ -36609, 10, -4 },
{ 8486, 10, -4 },
{ -5523, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 3486, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ 12147, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 27418, 10, -4 },
{ 31272, 10, -4 },
{ 20807, 10, -4 },
{ 37167, 10, -4 },
{ 20807, 10, -4 },
{ 41022, 10, -4 },
{ 29467, 10, -4 },
{ 43969, 10, -4 },
{ 29467, 10, -4 },
{ 38128, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ 38128, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 8736, 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 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ -4842, 10, -4 },
{ -49864, 10, -4 },
{ 29445, 10, -4 },
{ 6777, 10, -4 },
{ 22928, 10, -4 },
{ 26913, 10, -4 },
{ 18686, 10, -4 },
{ 14701, 10, -4 },
{ 45239, 10, -4 },
{ 31588, 10, -4 },
{ 35573, 10, -4 },
{ 50014, 10, -4 },
{ 27347, 10, -4 },
{ 23361, 10, -4 },
{ 40248, 10, -4 },
{ 44233, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 },
{ 46788, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
15,
16,
18,
23,
23,
24,
25,
27,
29,
30,
32,
34
},
aid2 {
22,
18,
24,
45,
25,
29,
30,
27,
28,
28,
32,
34,
36,
36
}
}
}
}
}
},
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 { 873, 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 3
},
{
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 14
},
{
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 '00000371F07B3C000400000000000000000000000000000000003060
00000580000000014000001E02100800000E1EE1982632CE83C00600880225D258028208002127
000888814EEE880F3736C5B39F87702A67F611DAE807DDD8F30E00004120000A40000000824000
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 "6-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydro
xy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]hexanoic
acid"
},
{
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 "6-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydro
xy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]hexano
ic acid"
},
{
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 "6-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphen
yl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ace
tyl]amino]hexanoic acid"
},
{
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 "6-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydro
xy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]hexanoic
acid"
},
{
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 "6-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylam
ino]hexanoic acid"
},
{
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 "6-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydro
xy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]hexanoic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H39ClN2O8/c1-30(2,18-34)17-33-22-13-12-19(31)1
5-21(22)27(20-9-8-10-23(39-3)28(20)40-4)41-24(29(33)38)16-25(35)32-14-7-5-6-11
-26(36)37/h8-10,12-13,15,24,27,34H,5-7,11,14,16-18H2,1-4H3,(H,32,35)(H,36,37)/
t24-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYADDKBFZHWJID-SHQCIBLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "590.2394939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "591.1"
},
{
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)NCCCCCC(=O)O)C3=
C(C(=CC=C3)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)NCCCCCC
(=O)O)C3=C(C(=CC=C3)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 { 135, 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 "590.2394939"
}
},
count {
heavy-atom 41,
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
}
}
}