PC-Compounds ::= {
{
id {
id cid 70034218
},
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,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
28,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
39,
39,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
38,
21,
26,
19,
24,
29,
78,
30,
79,
29,
37,
43,
40,
44,
12,
18,
19,
23,
24,
27,
13,
14,
45,
15,
46,
47,
16,
48,
49,
17,
50,
51,
17,
52,
53,
54,
55,
25,
29,
56,
20,
21,
57,
58,
24,
59,
23,
30,
31,
32,
60,
61,
62,
63,
64,
28,
33,
65,
28,
34,
35,
66,
67,
68,
69,
70,
71,
72,
73,
37,
39,
36,
74,
38,
75,
38,
76,
40,
41,
77,
42,
42,
80,
81,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 10,
top 25,
bottom 29,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 24,
bottom 20,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 28,
bottom 33,
below 65,
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 {
{ 119747, 10, -4 },
{ 75539, 10, -4 },
{ 612, 10, -2 },
{ 69304, 10, -4 },
{ 262, 10, -2 },
{ 8842, 10, -3 },
{ 262, 10, -2 },
{ 1044, 10, -2 },
{ 10885, 10, -3 },
{ 462, 10, -2 },
{ 85288, 10, -4 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 312, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 612, 10, -2 },
{ 712, 10, -2 },
{ 84566, 10, -4 },
{ 87513, 10, -4 },
{ 75539, 10, -4 },
{ 462, 10, -2 },
{ 85288, 10, -4 },
{ 93106, 10, -4 },
{ 93106, 10, -4 },
{ 312, 10, -2 },
{ 81618, 10, -4 },
{ 94122, 10, -4 },
{ 7501, 10, -3 },
{ 87513, 10, -4 },
{ 102046, 10, -4 },
{ 102046, 10, -4 },
{ 111107, 10, -4 },
{ 97069, 10, -4 },
{ 111107, 10, -4 },
{ 80183, 10, -4 },
{ 99294, 10, -4 },
{ 82408, 10, -4 },
{ 91964, 10, -4 },
{ 113955, 10, -4 },
{ 111075, 10, -4 },
{ 381, 10, -2 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 47026, 10, -4 },
{ 40123, 10, -4 },
{ 2145, 10, -3 },
{ 2145, 10, -3 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 474, 10, -2 },
{ 55374, 10, -4 },
{ 62277, 10, -4 },
{ 67901, 10, -4 },
{ 92456, 10, -4 },
{ 81318, 10, -4 },
{ 40831, 10, -4 },
{ 493, 10, -2 },
{ 51569, 10, -4 },
{ 79278, 10, -4 },
{ 76101, 10, -4 },
{ 77875, 10, -4 },
{ 92295, 10, -4 },
{ 100047, 10, -4 },
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{ 69086, 10, -4 },
{ 73183, 10, -4 },
{ 101974, 10, -4 },
{ 101974, 10, -4 },
{ 116464, 10, -4 },
{ 74258, 10, -4 },
{ 2, 10, 0 },
{ 86593, 10, -4 },
{ 77863, 10, -4 },
{ 93343, 10, -4 },
{ 115783, 10, -4 },
{ 11988, 10, -3 },
{ 112128, 10, -4 },
{ 11712, 10, -3 },
{ 112455, 10, -4 },
{ 105031, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ 20807, 10, -4 },
{ -13342, 10, -4 },
{ -5174, 10, -4 },
{ -4394, 10, -3 },
{ 12147, 10, -4 },
{ 20616, 10, -4 },
{ 40115, 10, -4 },
{ 12147, 10, -4 },
{ -7748, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 20807, 10, -4 },
{ 38128, 10, -4 },
{ 29467, 10, -4 },
{ 38128, 10, -4 },
{ 3486, 10, -4 },
{ 12147, 10, -4 },
{ 3486, 10, -4 },
{ 3486, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ -5523, 10, -4 },
{ -5174, 10, -4 },
{ 14721, 10, -4 },
{ -1514, 10, -4 },
{ 8486, 10, -4 },
{ 3486, 10, -4 },
{ -36609, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ -1722, 10, -4 },
{ 27418, 10, -4 },
{ 8695, 10, -4 },
{ 31272, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ 15438, 10, -4 },
{ 25482, 10, -4 },
{ 33452, 10, -4 },
{ 18686, 10, -4 },
{ 14701, 10, -4 },
{ 40248, 10, -4 },
{ 44233, 10, -4 },
{ 33452, 10, -4 },
{ 25482, 10, -4 },
{ 44233, 10, -4 },
{ 40248, 10, -4 },
{ 3486, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 8736, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ -8274, 10, -4 },
{ -10543, 10, -4 },
{ -2074, 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 },
{ -4842, 10, -4 },
{ 29445, 10, -4 },
{ -5174, 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 {
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
21,
26,
27,
27,
28,
33,
33,
34,
35,
36,
37,
39,
40,
41
},
aid2 {
25,
20,
65,
28,
34,
35,
37,
39,
36,
38,
38,
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 { 991, 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 11
},
{
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
C0000580000000014000001E02000800000E3EE1982632CE83000600880225D258028208002127
00088801CEEE880F3736C5B3BF87702A67E611DAE807D5D0F30E00004120000A40000000824000
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 "2-[[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]-cyclohexyl-amin
o]propanoic 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 "2-[[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]-cyclohexyla
mino]propanoic 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 "2-[[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]-cyclohexylamino]propanoic 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 "2-[[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]-cyclohexylamino]
propanoic 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 "2-[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]ethanoyl-c
yclohexyl-amino]propanoic 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 "2-[[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]-cyclohexyl-ami
no]propionic 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/C33H43ClN2O8/c1-20(32(40)41)36(22-10-7-6-8-11-22)
28(38)17-27-31(39)35(18-33(2,3)19-37)25-15-14-21(34)16-24(25)29(44-27)23-12-9-
13-26(42-4)30(23)43-5/h9,12-16,20,22,27,29,37H,6-8,10-11,17-19H2,1-5H3,(H,40,4
1)/t20?,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 "CMUDCITUCOCNAU-KVPPISSASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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(=O)O)N(C1CCCCC1)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"
},
{
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(=O)O)N(C1CCCCC1)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"
},
{
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 { 126, 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 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
}
}
}