PC-Compounds ::= {
{
id {
id cid 71300926
},
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
},
element {
cl,
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,
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,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
36,
37,
37,
38,
39,
39,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
35,
19,
24,
21,
23,
27,
72,
30,
73,
30,
36,
41,
38,
42,
15,
16,
21,
22,
23,
25,
13,
14,
17,
43,
15,
44,
45,
16,
46,
47,
48,
49,
50,
51,
30,
52,
53,
22,
27,
28,
29,
20,
23,
54,
21,
57,
58,
55,
56,
26,
31,
59,
26,
32,
33,
60,
61,
62,
63,
64,
65,
66,
67,
36,
37,
34,
68,
35,
69,
35,
70,
38,
39,
71,
40,
40,
74,
75,
76,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 2,
top 23,
bottom 20,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 26,
bottom 31,
below 59,
parity any,
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
},
conformers {
{
x {
{ 141647, 10, -4 },
{ 97439, 10, -4 },
{ 831, 10, -2 },
{ 91204, 10, -4 },
{ 11032, 10, -3 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 1263, 10, -2 },
{ 13075, 10, -3 },
{ 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 },
{ 831, 10, -2 },
{ 781, 10, -2 },
{ 109413, 10, -4 },
{ 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 },
{ 113864, 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 },
{ 102804, 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 },
{ 108493, 10, -4 },
{ 2, 10, 0 },
{ 99763, 10, -4 },
{ 115243, 10, -4 },
{ 137683, 10, -4 },
{ 14178, 10, -3 },
{ 134028, 10, -4 },
{ 13902, 10, -3 },
{ 134355, 10, -4 },
{ 126931, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ 20807, 10, -4 },
{ -13342, 10, -4 },
{ -4394, 10, -3 },
{ 20807, 10, -4 },
{ 29467, 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 },
{ 12147, 10, -4 },
{ -27054, 10, -4 },
{ 3486, 10, -4 },
{ 3486, 10, -4 },
{ 12147, 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 },
{ 20807, 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 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ 17516, 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 },
{ 10026, 10, -4 },
{ 6041, 10, -4 },
{ 8736, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 19105, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ -35925, 10, -4 },
{ -31828, 10, -4 },
{ -24076, 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 },
{ 26176, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
24,
25,
25,
26,
31,
31,
32,
33,
34,
36,
37,
38,
39
},
aid2 {
20,
31,
26,
32,
33,
36,
37,
34,
35,
35,
38,
39,
40,
40
}
}
}
}
}
},
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 { 942, 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 8
},
{
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 2
},
{
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 '00000371F07B3C000400000000000000000000000000000000003C60
80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127
000888014EEE880F3736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000
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-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydrox
y-2,2-dimethyl-propyl)-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-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydrox
y-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidiny
l]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-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3
-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pipe
ridin-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-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydrox
y-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]ace
tic 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-[(3R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]p
iperidin-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-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydrox
y-2,2-dimethyl-propyl)-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/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-
22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13
-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28?/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HDGUKVZPMPJBFK-RXVAYIKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "602.2394939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.1"
},
{
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)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)
O)C4=C(C(=CC=C4)OC)OC)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(C)(CN1C2=C(C=C(C=C2)Cl)C(O[C@@H](C1=O)CC(=O)N3CCC(CC3)C
C(=O)O)C4=C(C(=CC=C4)OC)OC)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 { 126, 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 "602.2394939"
}
},
count {
heavy-atom 42,
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
}
}
}