PC-Compounds ::= {
{
id {
id cid 12082847
},
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
},
element {
cl,
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,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
36,
36,
37,
38,
38,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
35,
17,
23,
18,
22,
29,
72,
29,
34,
40,
37,
41,
14,
15,
18,
21,
22,
24,
12,
13,
16,
42,
14,
43,
44,
15,
45,
46,
47,
48,
49,
50,
29,
51,
52,
20,
22,
53,
20,
21,
26,
27,
28,
54,
55,
56,
57,
25,
30,
58,
25,
31,
32,
59,
60,
61,
62,
63,
64,
65,
66,
67,
34,
36,
33,
68,
35,
69,
35,
70,
37,
38,
71,
39,
39,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
single,
single,
single,
double,
double,
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,
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 17,
above 2,
top 22,
bottom 20,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 25,
bottom 30,
below 58,
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
},
conformers {
{
x {
{ 141647, 10, -4 },
{ 97439, 10, -4 },
{ 831, 10, -2 },
{ 91204, 10, -4 },
{ 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 },
{ 931, 10, -2 },
{ 781, 10, -2 },
{ 106466, 10, -4 },
{ 831, 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 },
{ 118969, 10, -4 },
{ 133007, 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 },
{ 77274, 10, -4 },
{ 84177, 10, -4 },
{ 114356, 10, -4 },
{ 103218, 10, -4 },
{ 101178, 10, -4 },
{ 97594, 10, -4 },
{ 101691, 10, -4 },
{ 109443, 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 },
{ 137683, 10, -4 },
{ 14178, 10, -3 },
{ 134028, 10, -4 },
{ 13902, 10, -3 },
{ 134355, 10, -4 },
{ 126931, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 14179, 10, -4 },
{ 2284, 10, -3 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 14179, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -33681, 10, -4 },
{ -3141, 10, -4 },
{ -24125, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 10, -4 },
{ 1859, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ 14179, 10, -4 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ -8349, 10, -4 },
{ 20791, 10, -4 },
{ 2067, 10, -4 },
{ 24645, 10, -4 },
{ 3054, 10, -3 },
{ 34394, 10, -4 },
{ 37342, 10, -4 },
{ 16936, 10, -4 },
{ 43237, 10, -4 },
{ 15, 10, -3 },
{ 20285, 10, -4 },
{ 163, 10, -2 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ 163, 10, -2 },
{ 20285, 10, -4 },
{ -9247, 10, -4 },
{ -5262, 10, -4 },
{ 3399, 10, -4 },
{ -587, 10, -4 },
{ 2109, 10, -4 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ 14104, 10, -4 },
{ -41409, 10, -4 },
{ -49161, 10, -4 },
{ -45064, 10, -4 },
{ -42553, 10, -4 },
{ -38455, 10, -4 },
{ -30703, 10, -4 },
{ -24809, 10, -4 },
{ -28906, 10, -4 },
{ -36658, 10, -4 },
{ -19687, 10, -4 },
{ 13405, 10, -4 },
{ -1147, 10, -3 },
{ 22817, 10, -4 },
{ 19549, 10, -4 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
23,
24,
24,
25,
30,
30,
31,
32,
33,
34,
36,
37,
38
},
aid2 {
20,
58,
25,
31,
32,
34,
36,
33,
35,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 919, 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 7
},
{
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 9
},
{
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 '00000371F07B38000400000000000000000000000000000000003C60
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-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic 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,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]aceti
c 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,5S)-7-chloro-5-(2,3-dimethoxyph
enyl)-1-(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,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-d
imethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic 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,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,
2-dimethylpropyl)-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-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1
-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic 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/C31H39ClN2O7/c1-31(2,3)18-34-23-10-9-20(32)16-22(
23)28(21-7-6-8-24(39-4)29(21)40-5)41-25(30(34)38)17-26(35)33-13-11-19(12-14-33
)15-27(36)37/h6-10,16,19,25,28H,11-15,17-18H2,1-5H3,(H,36,37)/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 "FUSVDFJOLAJGHN-LEAFIULHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "586.2445793"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.1"
},
{
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)(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"
},
{
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)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC
(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 { 106, 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 "586.2445793"
}
},
count {
heavy-atom 41,
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
}
}
}