PC-Compounds ::= {
{
id {
id cid 70036577
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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22,
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43,
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47,
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49,
50,
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55,
56,
57,
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61,
62,
63,
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69,
70,
71,
72,
73,
74,
75,
76,
77,
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80,
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82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102
},
element {
cl,
o,
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,
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c,
c,
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c,
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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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
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19,
19,
20,
20,
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21,
21,
21,
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24,
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26,
26,
27,
27,
28,
28,
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37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
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43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
48,
48,
48,
49,
49,
49,
51,
51,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
29,
18,
21,
16,
34,
22,
30,
44,
31,
33,
48,
34,
42,
51,
50,
52,
50,
15,
17,
22,
31,
37,
73,
15,
16,
19,
20,
54,
55,
56,
57,
23,
26,
22,
24,
58,
59,
60,
61,
62,
63,
64,
23,
25,
65,
27,
31,
66,
67,
30,
32,
28,
68,
29,
69,
29,
70,
33,
35,
71,
36,
38,
36,
72,
74,
39,
42,
75,
76,
77,
40,
78,
41,
45,
43,
79,
80,
47,
46,
81,
82,
83,
84,
85,
47,
88,
49,
86,
87,
89,
90,
91,
92,
50,
93,
94,
95,
96,
97,
53,
98,
99,
100,
101,
102
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
double,
single,
double,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
double,
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single,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 22,
bottom 24,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 23,
bottom 25,
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,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102
},
conformers {
{
x {
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{ 129339, 10, -4 },
{ 14222, 10, -3 },
{ 123104, 10, -4 },
{ 1582, 10, -2 },
{ 115, 10, -1 },
{ 16265, 10, -3 },
{ 129523, 10, -4 },
{ 11, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 139088, 10, -4 },
{ 1, 10, 1 },
{ 138366, 10, -4 },
{ 141313, 10, -4 },
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{ 125, 10, -1 },
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{ 11, 10, 0 },
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{ 95, 10, -1 },
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{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 }
},
y {
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{ -45581, 10, -4 },
{ -14983, 10, -4 },
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{ 2283, 10, -3 },
{ -8501, 10, -4 },
{ 12192, 10, -4 },
{ -3363, 10, -4 },
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{ 25777, 10, -4 },
{ 10506, 10, -4 },
{ 29631, 10, -4 },
{ 35526, 10, -4 },
{ -55137, 10, -4 },
{ 3938, 10, -3 },
{ 42328, 10, -4 },
{ 19166, 10, -4 },
{ -62467, 10, -4 },
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{ 27826, 10, -4 },
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{ 36486, 10, -4 },
{ 36486, 10, -4 },
{ 36486, 10, -4 },
{ 48223, 10, -4 },
{ 45147, 10, -4 },
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{ 36486, 10, -4 },
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{ -22882, 10, -4 },
{ -18907, 10, -4 },
{ -35422, 10, -4 },
{ -43193, 10, -4 },
{ 7095, 10, -4 },
{ -37566, 10, -4 },
{ -33469, 10, -4 },
{ -25717, 10, -4 },
{ -19822, 10, -4 },
{ -2392, 10, -3 },
{ -31672, 10, -4 },
{ 19091, 10, -4 },
{ -275, 10, -4 },
{ -4261, 10, -4 },
{ -14701, 10, -4 },
{ 18392, 10, -4 },
{ -6484, 10, -4 },
{ 27804, 10, -4 },
{ 43598, 10, -4 },
{ 5136, 10, -4 },
{ 48373, 10, -4 },
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{ 49603, 10, -4 },
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{ 33386, 10, -4 },
{ 41856, 10, -4 },
{ 39586, 10, -4 },
{ 51686, 10, -4 },
{ 47701, 10, -4 },
{ 65567, 10, -4 },
{ 67836, 10, -4 },
{ 59367, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
21,
23,
25,
25,
26,
27,
28,
30,
32,
33,
35,
37,
37,
39,
40,
42,
45
},
aid2 {
23,
26,
24,
65,
27,
30,
32,
28,
29,
29,
33,
35,
36,
36,
39,
42,
40,
45,
47,
47
}
}
}
}
}
},
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 { 12, 10, 2 }
},
{
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 10
},
{
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 1
},
{
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 19
},
{
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
C0000580000000015000001E02100000000E1EE1982632CE83C00400880225D258028208002127
000888014FEE880F2736C5B39F87302A67F611DAE807DDD8F38E20004160000A5000400082C000
14A000000000000000'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 "ethyl
5-[3-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxy
phenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxy-phenyl]pentanoa
te"
},
{
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 "5-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chl
oro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-
4-methoxyphenyl]pentanoic acid ethyl 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 "ethyl
5-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5
-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-m
ethoxyphenyl]pentanoate"
},
{
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 "ethyl
5-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethox
yphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxyphenyl]pentanoa
te"
},
{
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 "ethyl
5-[3-[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]ethanoylamino]-4-methoxy-
phenyl]pentanoate"
},
{
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 "5-[3-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-met
hoxy-phenyl]valeric acid ethyl 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/C40H49ClN2O10/c1-8-51-36(46)15-10-9-12-26-16-19-3
2(48-5)30(20-26)42-35(45)22-34-39(47)43(23-40(3,4)24-52-25(2)44)31-18-17-27(41
)21-29(31)37(53-34)28-13-11-14-33(49-6)38(28)50-7/h11,13-14,16-21,34,37H,8-10,
12,15,22-24H2,1-7H3,(H,42,45)/t34-,37-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TWJPGRBHHYMPSI-ZLHGTEGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 62, 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 "752.3075735"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H49ClN2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "753.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCCCC1=CC(=C(C=C1)OC)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3
)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCCCC1=CC(=C(C=C1)OC)NC(=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)COC(=O)C"
},
{
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 { 139, 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 "752.3075735"
}
},
count {
heavy-atom 53,
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
}
}
}