PC-Compounds ::= {
{
id {
id cid 71197461
},
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,
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,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
39,
40,
40,
41,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
38,
14,
62,
23,
27,
20,
26,
30,
77,
31,
78,
33,
44,
33,
39,
45,
41,
46,
17,
18,
20,
25,
26,
28,
15,
16,
19,
17,
47,
48,
18,
49,
50,
51,
52,
53,
54,
21,
55,
56,
22,
33,
57,
58,
23,
59,
60,
26,
61,
25,
30,
31,
32,
63,
64,
29,
34,
65,
29,
35,
36,
66,
67,
68,
69,
70,
71,
72,
39,
40,
37,
73,
38,
74,
38,
75,
41,
42,
76,
43,
43,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
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,
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 23,
above 3,
top 26,
bottom 22,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 29,
bottom 34,
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
},
conformers {
{
x {
{ 139528, 10, -4 },
{ 3732, 10, -3 },
{ 9532, 10, -3 },
{ 80981, 10, -4 },
{ 86011, 10, -4 },
{ 108201, 10, -4 },
{ 121233, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 12418, 10, -3 },
{ 128631, 10, -4 },
{ 65981, 10, -4 },
{ 105069, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 50981, 10, -4 },
{ 60981, 10, -4 },
{ 60981, 10, -4 },
{ 3732, 10, -3 },
{ 75981, 10, -4 },
{ 3732, 10, -3 },
{ 80981, 10, -4 },
{ 90981, 10, -4 },
{ 104346, 10, -4 },
{ 107294, 10, -4 },
{ 9532, 10, -3 },
{ 105069, 10, -4 },
{ 112887, 10, -4 },
{ 112887, 10, -4 },
{ 101399, 10, -4 },
{ 113903, 10, -4 },
{ 94791, 10, -4 },
{ 2866, 10, -3 },
{ 107294, 10, -4 },
{ 121827, 10, -4 },
{ 121827, 10, -4 },
{ 130887, 10, -4 },
{ 130887, 10, -4 },
{ 11685, 10, -3 },
{ 99964, 10, -4 },
{ 119075, 10, -4 },
{ 102189, 10, -4 },
{ 111745, 10, -4 },
{ 2, 10, 0 },
{ 133736, 10, -4 },
{ 130856, 10, -4 },
{ 52057, 10, -4 },
{ 45155, 10, -4 },
{ 45155, 10, -4 },
{ 52057, 10, -4 },
{ 66807, 10, -4 },
{ 59904, 10, -4 },
{ 59904, 10, -4 },
{ 66807, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
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{ 39441, 10, -4 },
{ 75155, 10, -4 },
{ 82057, 10, -4 },
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{ 3732, 10, -3 },
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{ 231, 10, -2 },
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{ 139661, 10, -4 },
{ 131909, 10, -4 },
{ 136901, 10, -4 },
{ 132236, 10, -4 },
{ 124811, 10, -4 }
},
y {
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{ 7147, 10, -4 },
{ 12496, 10, -4 },
{ 20807, 10, -4 },
{ -9177, 10, -4 },
{ -4394, 10, -3 },
{ -23199, 10, -4 },
{ 42147, 10, -4 },
{ 27147, 10, -4 },
{ 20616, 10, -4 },
{ 40115, 10, -4 },
{ 12147, 10, -4 },
{ -7748, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ 3486, 10, -4 },
{ 20807, 10, -4 },
{ 3486, 10, -4 },
{ 17147, 10, -4 },
{ 12147, 10, -4 },
{ 27147, 10, -4 },
{ 3486, 10, -4 },
{ 3486, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ -5523, 10, -4 },
{ 14721, 10, -4 },
{ -1514, 10, -4 },
{ 8486, 10, -4 },
{ -36609, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 32147, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 27418, 10, -4 },
{ 31272, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ 47147, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ 26913, 10, -4 },
{ 22928, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 22928, 10, -4 },
{ 26913, 10, -4 },
{ -2619, 10, -4 },
{ 1366, 10, -4 },
{ 18223, 10, -4 },
{ 11321, 10, -4 },
{ 2607, 10, -3 },
{ 32973, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 8736, 10, -4 },
{ 947, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 20732, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ -35518, 10, -4 },
{ -33744, 10, -4 },
{ -18181, 10, -4 },
{ -22278, 10, -4 },
{ -3003, 10, -3 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ -4842, 10, -4 },
{ 29445, 10, -4 },
{ -49864, 10, -4 },
{ -25027, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ 52516, 10, -4 },
{ 50247, 10, -4 },
{ 41777, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
27,
28,
28,
29,
34,
34,
35,
36,
37,
39,
40,
41,
42
},
aid2 {
22,
65,
29,
35,
36,
39,
40,
37,
38,
38,
41,
42,
43,
43
}
}
}
}
}
},
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 { 104, 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 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 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 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
80000580000000014000001E02000800000E5EE1982632CE83000600880225D258028208002127
000888014EEE880F3736C5B39F87702A67E611DAE807DFD8F30E00004120000A40000000824000
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
3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymeth
yl)-2-methyl-propyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxy-4-piperi
dyl]propanoate"
},
{
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 "3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hyd
roxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoet
hyl]-4-hydroxy-4-piperidinyl]propanoic 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
3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-
2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl
]-4-hydroxypiperidin-4-yl]propanoate"
},
{
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
3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hydroxy-2-(hydroxymeth
yl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypiperidin-
4-yl]propanoate"
},
{
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
3-[1-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-[2-(hydroxymethyl)-2-m
ethyl-3-oxidanyl-propyl]-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]-4-
oxidanyl-piperidin-4-yl]propanoate"
},
{
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 "3-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hyd
roxy-2-methyl-2-methylol-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hyd
roxy-4-piperidyl]propionic 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/C33H43ClN2O10/c1-32(19-37,20-38)18-36-24-9-8-21(3
4)16-23(24)29(22-6-5-7-25(43-2)30(22)45-4)46-26(31(36)41)17-27(39)35-14-12-33(
42,13-15-35)11-10-28(40)44-3/h5-9,16,26,29,37-38,42H,10-15,17-20H2,1-4H3/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 "WJPWCRIGDQKDDQ-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 { 16, 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 "662.2606233"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H43ClN2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "663.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)(CCC(=O)O
C)O)C4=C(C(=CC=C4)OC)OC)(CO)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(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)
(CCC(=O)OC)O)C4=C(C(=CC=C4)OC)OC)(CO)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 { 155, 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 "662.2606233"
}
},
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
}
}
}