PC-Compounds ::= {
{
id {
id cid 70253599
},
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
},
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,
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,
21,
22,
22,
22,
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
},
aid2 {
36,
20,
25,
23,
28,
41,
24,
31,
75,
31,
37,
44,
39,
45,
41,
16,
17,
23,
21,
24,
26,
14,
15,
18,
46,
16,
47,
48,
17,
49,
50,
51,
52,
53,
54,
31,
55,
56,
21,
28,
29,
30,
22,
24,
57,
58,
59,
23,
60,
61,
27,
32,
62,
27,
33,
34,
63,
64,
65,
66,
67,
68,
69,
70,
37,
38,
35,
71,
36,
72,
36,
73,
39,
40,
74,
42,
42,
76,
43,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
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
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 22,
bottom 24,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 27,
bottom 32,
below 62,
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
},
conformers {
{
x {
{ 141647, 10, -4 },
{ 97439, 10, -4 },
{ 831, 10, -2 },
{ 11032, 10, -3 },
{ 8813, 10, -3 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 1263, 10, -2 },
{ 13075, 10, -3 },
{ 97623, 10, -4 },
{ 681, 10, -2 },
{ 107188, 10, -4 },
{ 481, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 631, 10, -2 },
{ 631, 10, -2 },
{ 381, 10, -2 },
{ 106466, 10, -4 },
{ 931, 10, -2 },
{ 109413, 10, -4 },
{ 831, 10, -2 },
{ 781, 10, -2 },
{ 97439, 10, -4 },
{ 107188, 10, -4 },
{ 115006, 10, -4 },
{ 115006, 10, -4 },
{ 103518, 10, -4 },
{ 116022, 10, -4 },
{ 9691, 10, -3 },
{ 331, 10, -2 },
{ 109413, 10, -4 },
{ 123946, 10, -4 },
{ 123946, 10, -4 },
{ 133007, 10, -4 },
{ 133007, 10, -4 },
{ 118969, 10, -4 },
{ 102083, 10, -4 },
{ 121194, 10, -4 },
{ 104308, 10, -4 },
{ 107373, 10, -4 },
{ 113864, 10, -4 },
{ 114175, 10, -4 },
{ 135855, 10, -4 },
{ 132975, 10, -4 },
{ 45, 10, -1 },
{ 54177, 10, -4 },
{ 47274, 10, -4 },
{ 47274, 10, -4 },
{ 54177, 10, -4 },
{ 68926, 10, -4 },
{ 62023, 10, -4 },
{ 62023, 10, -4 },
{ 68926, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 89801, 10, -4 },
{ 114356, 10, -4 },
{ 103218, 10, -4 },
{ 77274, 10, -4 },
{ 84177, 10, -4 },
{ 101178, 10, -4 },
{ 98001, 10, -4 },
{ 99775, 10, -4 },
{ 114195, 10, -4 },
{ 121947, 10, -4 },
{ 117849, 10, -4 },
{ 98738, 10, -4 },
{ 90986, 10, -4 },
{ 95083, 10, -4 },
{ 123874, 10, -4 },
{ 123874, 10, -4 },
{ 138364, 10, -4 },
{ 96158, 10, -4 },
{ 2, 10, 0 },
{ 99763, 10, -4 },
{ 115243, 10, -4 },
{ 10963, 10, -3 },
{ 118392, 10, -4 },
{ 118719, 10, -4 },
{ 137683, 10, -4 },
{ 14178, 10, -3 },
{ 134028, 10, -4 },
{ 13902, 10, -3 },
{ 134355, 10, -4 },
{ 126931, 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 },
{ -12017, 10, -4 },
{ 8967, 10, -4 },
{ 17628, 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 },
{ -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 },
{ 31657, 10, -4 },
{ 5072, 10, -3 },
{ 55494, 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 {
wavy,
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 {
22,
62,
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 { 105, 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 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 12
},
{
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
80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127
000888014EEE880F2736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000
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-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5
-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acet
ic 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-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-
5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidi
nyl]acetic 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-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-
chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pi
peridin-4-yl]acetic 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-[1-[2-[(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]a
cetic 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-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chlora
nyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]
piperidin-4-yl]ethanoic 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-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5
-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]ace
tic 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/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-
22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11
-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27?
,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMLUGNQVANVZHY-DINWUYGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "644.2500586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H41ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "645.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(C
C3)CC(=O)O)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](OC(C1=O)CC(=O)N3C
CC(CC3)CC(=O)O)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 { 132, 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 "644.2500586"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}