PC-Compounds ::= {
{
id {
id cid 70030054
},
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
},
element {
cl,
o,
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,
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,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
33,
33,
34,
34,
35,
35,
37,
38,
38,
39,
40,
40,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
36,
20,
25,
21,
28,
41,
24,
31,
43,
31,
37,
45,
39,
46,
41,
16,
17,
21,
22,
24,
26,
14,
15,
18,
47,
16,
48,
49,
17,
50,
51,
52,
53,
54,
55,
31,
56,
57,
22,
28,
29,
30,
23,
24,
58,
23,
59,
60,
61,
62,
27,
32,
63,
27,
33,
34,
64,
65,
66,
67,
68,
69,
70,
71,
37,
38,
35,
72,
36,
73,
36,
74,
39,
40,
75,
42,
42,
76,
44,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
order {
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 24,
bottom 23,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 27,
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,
88,
89
},
conformers {
{
x {
{ 143547, 10, -4 },
{ 99339, 10, -4 },
{ 85, 10, -1 },
{ 11222, 10, -3 },
{ 9003, 10, -3 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 1282, 10, -2 },
{ 13265, 10, -3 },
{ 99523, 10, -4 },
{ 7, 10, 0 },
{ 109088, 10, -4 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 4, 10, 0 },
{ 108366, 10, -4 },
{ 95, 10, -1 },
{ 8, 10, 0 },
{ 111313, 10, -4 },
{ 85, 10, -1 },
{ 99339, 10, -4 },
{ 109088, 10, -4 },
{ 116906, 10, -4 },
{ 116906, 10, -4 },
{ 105418, 10, -4 },
{ 117922, 10, -4 },
{ 9881, 10, -3 },
{ 35, 10, -1 },
{ 111313, 10, -4 },
{ 125846, 10, -4 },
{ 125846, 10, -4 },
{ 134907, 10, -4 },
{ 134907, 10, -4 },
{ 120869, 10, -4 },
{ 103983, 10, -4 },
{ 123094, 10, -4 },
{ 106208, 10, -4 },
{ 109273, 10, -4 },
{ 115764, 10, -4 },
{ 2, 10, 0 },
{ 116075, 10, -4 },
{ 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 },
{ 116256, 10, -4 },
{ 105118, 10, -4 },
{ 79174, 10, -4 },
{ 86077, 10, -4 },
{ 103078, 10, -4 },
{ 99901, 10, -4 },
{ 101675, 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 },
{ 11153, 10, -3 },
{ 120292, 10, -4 },
{ 120619, 10, -4 },
{ 139583, 10, -4 },
{ 14368, 10, -3 },
{ 135928, 10, -4 },
{ 14092, 10, -3 },
{ 136255, 10, -4 },
{ 128831, 10, -4 }
},
y {
{ 19209, 10, -4 },
{ 17977, 10, -4 },
{ 26288, 10, -4 },
{ -38459, 10, -4 },
{ -3696, 10, -4 },
{ 26288, 10, -4 },
{ 34948, 10, -4 },
{ 26097, 10, -4 },
{ 45596, 10, -4 },
{ -5024, 10, -3 },
{ 17628, 10, -4 },
{ -2268, 10, -4 },
{ 17628, 10, -4 },
{ 26288, 10, -4 },
{ 8967, 10, -4 },
{ 26288, 10, -4 },
{ 8967, 10, -4 },
{ 17628, 10, -4 },
{ -21573, 10, -4 },
{ 8967, 10, -4 },
{ 17628, 10, -4 },
{ -12017, 10, -4 },
{ 8967, 10, -4 },
{ -42, 10, -4 },
{ 20202, 10, -4 },
{ 3967, 10, -4 },
{ 13967, 10, -4 },
{ -31128, 10, -4 },
{ -2452, 10, -3 },
{ -18625, 10, -4 },
{ 26288, 10, -4 },
{ 29951, 10, -4 },
{ -1379, 10, -4 },
{ 19314, 10, -4 },
{ 3759, 10, -4 },
{ 14175, 10, -4 },
{ 32899, 10, -4 },
{ 36753, 10, -4 },
{ 42648, 10, -4 },
{ 46502, 10, -4 },
{ -48015, 10, -4 },
{ 4945, 10, -3 },
{ 34948, 10, -4 },
{ -55345, 10, -4 },
{ 29045, 10, -4 },
{ 55345, 10, -4 },
{ 22997, 10, -4 },
{ 32394, 10, -4 },
{ 28408, 10, -4 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ 28408, 10, -4 },
{ 32394, 10, -4 },
{ 2861, 10, -4 },
{ 6847, 10, -4 },
{ 15507, 10, -4 },
{ 11522, 10, -4 },
{ 14217, 10, -4 },
{ -1576, 10, -3 },
{ -11785, 10, -4 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ 26213, 10, -4 },
{ -283, 10, -2 },
{ -36071, 10, -4 },
{ -30444, 10, -4 },
{ -26347, 10, -4 },
{ -18595, 10, -4 },
{ -12701, 10, -4 },
{ -16798, 10, -4 },
{ -2455, 10, -3 },
{ -7579, 10, -4 },
{ 25513, 10, -4 },
{ 638, 10, -4 },
{ 34926, 10, -4 },
{ 5072, 10, -3 },
{ 55494, 10, -4 },
{ 38048, 10, -4 },
{ 40317, 10, -4 },
{ 31848, 10, -4 },
{ -59562, 10, -4 },
{ -5989, 10, -3 },
{ -51128, 10, -4 },
{ 2312, 10, -3 },
{ 30872, 10, -4 },
{ 34969, 10, -4 },
{ 53966, 10, -4 },
{ 6139, 10, -3 },
{ 56725, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
25,
26,
26,
27,
32,
32,
33,
34,
35,
37,
38,
39,
40
},
aid2 {
23,
63,
27,
33,
34,
37,
38,
35,
36,
36,
39,
40,
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 { 107, 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 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 13
},
{
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 '00000371F07F3C000400000000000000000000000000000000003C60
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)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyp
henyl)-2-oxo-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piper
idinyl]acetic 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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-
(2,3-dimethoxyphenyl)-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)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxy
phenyl)-2-oxo-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)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimet
hoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]e
thanoate"
},
{
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)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlor
o-5-(2,3-dimethoxyphenyl)-2-keto-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/C34H43ClN2O9/c1-21(38)45-20-34(2,3)19-37-26-11-10
-23(35)17-25(26)31(24-8-7-9-27(42-4)32(24)44-6)46-28(33(37)41)18-29(39)36-14-1
2-22(13-15-36)16-30(40)43-5/h7-11,17,22,28,31H,12-16,18-20H2,1-6H3/t28-,31-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSKKMBCVHTXCSD-GRKNLSHJSA-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 "658.2657086"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H43ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "659.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(C
C3)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(=O)OCC(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 { 121, 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 "658.2657086"
}
},
count {
heavy-atom 46,
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
}
}
}