PC-Compounds ::= {
{
id {
id cid 71197475
},
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
},
element {
cl,
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,
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,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
21,
23,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
36,
36,
37,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
35,
17,
23,
18,
22,
26,
40,
26,
34,
41,
37,
42,
14,
15,
18,
21,
22,
24,
12,
13,
16,
43,
14,
44,
45,
15,
46,
47,
48,
49,
50,
51,
26,
52,
53,
19,
22,
54,
19,
55,
56,
21,
27,
28,
29,
57,
58,
25,
30,
59,
25,
31,
32,
60,
61,
62,
63,
64,
65,
66,
67,
68,
34,
36,
33,
69,
35,
70,
35,
71,
37,
38,
72,
39,
39,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
order {
single,
single,
single,
double,
double,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 22,
bottom 19,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 25,
bottom 30,
below 59,
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
},
conformers {
{
x {
{ 143547, 10, -4 },
{ 99339, 10, -4 },
{ 85, 10, -1 },
{ 93104, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 1282, 10, -2 },
{ 13265, 10, -3 },
{ 7, 10, 0 },
{ 109088, 10, -4 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 4, 10, 0 },
{ 95, 10, -1 },
{ 8, 10, 0 },
{ 85, 10, -1 },
{ 108366, 10, -4 },
{ 111313, 10, -4 },
{ 99339, 10, -4 },
{ 109088, 10, -4 },
{ 116906, 10, -4 },
{ 116906, 10, -4 },
{ 35, 10, -1 },
{ 105418, 10, -4 },
{ 117922, 10, -4 },
{ 9881, 10, -3 },
{ 111313, 10, -4 },
{ 125846, 10, -4 },
{ 125846, 10, -4 },
{ 134907, 10, -4 },
{ 120869, 10, -4 },
{ 134907, 10, -4 },
{ 103983, 10, -4 },
{ 123094, 10, -4 },
{ 106208, 10, -4 },
{ 115764, 10, -4 },
{ 2, 10, 0 },
{ 137755, 10, -4 },
{ 134875, 10, -4 },
{ 469, 10, -2 },
{ 56077, 10, -4 },
{ 49174, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 70826, 10, -4 },
{ 63923, 10, -4 },
{ 63923, 10, -4 },
{ 70826, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 91701, 10, -4 },
{ 79174, 10, -4 },
{ 86077, 10, -4 },
{ 116256, 10, -4 },
{ 105118, 10, -4 },
{ 103078, 10, -4 },
{ 99494, 10, -4 },
{ 103591, 10, -4 },
{ 111343, 10, -4 },
{ 116095, 10, -4 },
{ 123847, 10, -4 },
{ 119749, 10, -4 },
{ 100638, 10, -4 },
{ 92886, 10, -4 },
{ 96983, 10, -4 },
{ 125774, 10, -4 },
{ 125774, 10, -4 },
{ 140264, 10, -4 },
{ 98058, 10, -4 },
{ 101663, 10, -4 },
{ 117143, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 139583, 10, -4 },
{ 14368, 10, -3 },
{ 135928, 10, -4 },
{ 14092, 10, -3 },
{ 136255, 10, -4 },
{ 128831, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 14179, 10, -4 },
{ 2284, 10, -3 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -3141, 10, -4 },
{ -33681, 10, -4 },
{ -24125, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 10, -4 },
{ 1859, 10, -4 },
{ 14179, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ -8349, 10, -4 },
{ 20791, 10, -4 },
{ 2067, 10, -4 },
{ 24645, 10, -4 },
{ 3054, 10, -3 },
{ 34394, 10, -4 },
{ 37342, 10, -4 },
{ 2284, 10, -3 },
{ 16936, 10, -4 },
{ 43237, 10, -4 },
{ 15, 10, -3 },
{ 20285, 10, -4 },
{ 163, 10, -2 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ 163, 10, -2 },
{ 20285, 10, -4 },
{ -9247, 10, -4 },
{ -5262, 10, -4 },
{ 3399, 10, -4 },
{ -587, 10, -4 },
{ 2109, 10, -4 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ 14104, 10, -4 },
{ -41409, 10, -4 },
{ -49161, 10, -4 },
{ -45064, 10, -4 },
{ -42553, 10, -4 },
{ -38455, 10, -4 },
{ -30703, 10, -4 },
{ -24809, 10, -4 },
{ -28906, 10, -4 },
{ -36658, 10, -4 },
{ -19687, 10, -4 },
{ 13405, 10, -4 },
{ -1147, 10, -3 },
{ 22817, 10, -4 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 2594, 10, -3 },
{ 28209, 10, -4 },
{ 1974, 10, -3 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
23,
24,
24,
25,
30,
30,
31,
32,
33,
34,
36,
37,
38
},
aid2 {
19,
59,
25,
31,
32,
34,
36,
33,
35,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 934, 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 7
},
{
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 0
},
{
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 10
},
{
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 '00000371F07F38000400000000000000000000000000000000003C60
80000580000000014000001E02000000000F1EE1982632CE83000400880225D258028208002127
000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000
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
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-ox
o-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetate"
},
{
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-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]aceti
c 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
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth
ylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate"
},
{
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
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-ox
o-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate"
},
{
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
2-[1-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2
-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoate"
},
{
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-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1
-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic 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/C32H41ClN2O7/c1-32(2,3)19-35-24-11-10-21(33)17-23
(24)29(22-8-7-9-25(39-4)30(22)41-6)42-26(31(35)38)18-27(36)34-14-12-20(13-15-3
4)16-28(37)40-5/h7-11,17,20,26,29H,12-16,18-19H2,1-6H3/t26-,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 "ZFMXGXNWGNUNTB-GGXMVOPNSA-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 "600.2602293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H41ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.1"
},
{
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)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=
O)OC)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(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC
(CC3)CC(=O)OC)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 { 946, 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 "600.2602293"
}
},
count {
heavy-atom 42,
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
}
}
}