PC-Compounds ::= {
{
id {
id cid 70036808
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
27,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
28,
14,
16,
18,
67,
25,
29,
39,
33,
41,
35,
40,
35,
12,
13,
15,
25,
27,
63,
12,
18,
20,
21,
43,
44,
14,
45,
46,
19,
47,
17,
23,
17,
22,
48,
24,
49,
50,
25,
51,
52,
53,
54,
55,
56,
57,
58,
29,
31,
26,
59,
28,
60,
28,
61,
30,
35,
62,
33,
32,
64,
65,
34,
66,
37,
38,
68,
36,
36,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
42,
80,
81,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 13,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 30,
bottom 35,
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,
87
},
conformers {
{
x {
{ 128547, 10, -4 },
{ 84339, 10, -4 },
{ 83878, 10, -4 },
{ 7, 10, 0 },
{ 1132, 10, -2 },
{ 11765, 10, -3 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 94088, 10, -4 },
{ 55, 10, -1 },
{ 88983, 10, -4 },
{ 96313, 10, -4 },
{ 84339, 10, -4 },
{ 8, 10, 0 },
{ 101906, 10, -4 },
{ 94088, 10, -4 },
{ 101906, 10, -4 },
{ 81652, 10, -4 },
{ 7, 10, 0 },
{ 95784, 10, -4 },
{ 82181, 10, -4 },
{ 96313, 10, -4 },
{ 110846, 10, -4 },
{ 110846, 10, -4 },
{ 65, 10, -1 },
{ 119907, 10, -4 },
{ 5, 10, 0 },
{ 119907, 10, -4 },
{ 105869, 10, -4 },
{ 55, 10, -1 },
{ 88983, 10, -4 },
{ 5, 10, 0 },
{ 108094, 10, -4 },
{ 91208, 10, -4 },
{ 4, 10, 0 },
{ 100764, 10, -4 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 122755, 10, -4 },
{ 25, 10, -1 },
{ 119875, 10, -4 },
{ 2, 10, 0 },
{ 99677, 10, -4 },
{ 102026, 10, -4 },
{ 78294, 10, -4 },
{ 84339, 10, -4 },
{ 76701, 10, -4 },
{ 88078, 10, -4 },
{ 78288, 10, -4 },
{ 75939, 10, -4 },
{ 71077, 10, -4 },
{ 64174, 10, -4 },
{ 9124, 10, -3 },
{ 100002, 10, -4 },
{ 100329, 10, -4 },
{ 86726, 10, -4 },
{ 77964, 10, -4 },
{ 77636, 10, -4 },
{ 110774, 10, -4 },
{ 110774, 10, -4 },
{ 125264, 10, -4 },
{ 562, 10, -2 },
{ 519, 10, -2 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 83058, 10, -4 },
{ 79333, 10, -4 },
{ 469, 10, -2 },
{ 86663, 10, -4 },
{ 102143, 10, -4 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ 4, 10, 0 },
{ 338, 10, -2 },
{ 4, 10, 0 },
{ 124583, 10, -4 },
{ 12868, 10, -3 },
{ 120928, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 12592, 10, -3 },
{ 121255, 10, -4 },
{ 113831, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 1133, 10, -3 },
{ 10098, 10, -4 },
{ -43249, 10, -4 },
{ -16232, 10, -4 },
{ 18218, 10, -4 },
{ 37717, 10, -4 },
{ -24893, 10, -4 },
{ -7572, 10, -4 },
{ -10147, 10, -4 },
{ -7572, 10, -4 },
{ -26698, 10, -4 },
{ -19896, 10, -4 },
{ -7922, 10, -4 },
{ 1088, 10, -4 },
{ -3912, 10, -4 },
{ 12323, 10, -4 },
{ 6088, 10, -4 },
{ -335, 10, -2 },
{ 1088, 10, -4 },
{ -34028, 10, -4 },
{ -19367, 10, -4 },
{ 22072, 10, -4 },
{ -9259, 10, -4 },
{ 11435, 10, -4 },
{ -7572, 10, -4 },
{ -412, 10, -3 },
{ -16232, 10, -4 },
{ 6296, 10, -4 },
{ 2502, 10, -3 },
{ -24893, 10, -4 },
{ 28874, 10, -4 },
{ -33553, 10, -4 },
{ 34769, 10, -4 },
{ 38623, 10, -4 },
{ -16232, 10, -4 },
{ 41571, 10, -4 },
{ -42213, 10, -4 },
{ -33553, 10, -4 },
{ 21166, 10, -4 },
{ -24893, 10, -4 },
{ 47466, 10, -4 },
{ -33553, 10, -4 },
{ -25104, 10, -4 },
{ -17488, 10, -4 },
{ -9301, 10, -4 },
{ -14122, 10, -4 },
{ 6338, 10, -4 },
{ 18333, 10, -4 },
{ -28291, 10, -4 },
{ -35908, 10, -4 },
{ 7194, 10, -4 },
{ 3209, 10, -4 },
{ -38245, 10, -4 },
{ -38573, 10, -4 },
{ -29811, 10, -4 },
{ -1515, 10, -3 },
{ -14822, 10, -4 },
{ -23584, 10, -4 },
{ -15458, 10, -4 },
{ 17634, 10, -4 },
{ -7241, 10, -4 },
{ -16232, 10, -4 },
{ -2203, 10, -4 },
{ -28878, 10, -4 },
{ -20907, 10, -4 },
{ 27046, 10, -4 },
{ -47466, 10, -4 },
{ -38922, 10, -4 },
{ 4284, 10, -3 },
{ 47615, 10, -4 },
{ -45313, 10, -4 },
{ -47583, 10, -4 },
{ -39113, 10, -4 },
{ -27353, 10, -4 },
{ -33553, 10, -4 },
{ -39753, 10, -4 },
{ 15241, 10, -4 },
{ 22993, 10, -4 },
{ 2709, 10, -3 },
{ -18787, 10, -4 },
{ -22772, 10, -4 },
{ 46086, 10, -4 },
{ 5351, 10, -3 },
{ 48846, 10, -4 },
{ -30453, 10, -4 },
{ -38922, 10, -4 },
{ -36653, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
15,
16,
17,
22,
22,
23,
24,
26,
27,
29,
31,
33,
34
},
aid2 {
19,
17,
23,
48,
24,
29,
31,
26,
28,
28,
10,
33,
34,
36,
36
}
}
}
}
}
},
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 { 859, 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 14
},
{
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 '00000371F07F38000400000000000000000000000000000000003060
00000580000000014000001E02100800000F3EE1982632CE83C00600880225D258008208002127
000888818EEE880F3736C5B3BB87702A67F611DAE807DCD0F30E00004120000A40000000824000
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 "ethyl
(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethy
l-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-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 "(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]-1-oxoethyl]a
mino]-4-methylpentanoic 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
(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(
3-hydroxy-2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acet
yl]amino]-4-methylpentanoate"
},
{
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
(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethy
lpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate"
},
{
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
(2S)-2-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxid
anyl-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl-pent
anoate"
},
{
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 "(2S)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethyl-propyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]amino
]-4-methyl-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/C32H45ClN2O7/c1-8-41-31(38)25(14-20(2)3)34-28(37)
16-22-17-35(18-32(4,5)19-36)26-13-12-21(33)15-24(26)29(42-22)23-10-9-11-27(39-
6)30(23)40-7/h9-13,15,20,22,25,29,36H,8,14,16-19H2,1-7H3,(H,34,37)/t22-,25+,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 "APOLQBWIYJDQHA-NUJSINJASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "604.2915295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H45ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.2"
},
{
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)C(CC(C)C)NC(=O)CC1CN(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(
=CC=C3)OC)OC)CC(C)(C)CO"
},
{
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)[C@H](CC(C)C)NC(=O)C[C@@H]1CN(C2=C(C=C(C=C2)Cl)[C@
H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)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 { 107, 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 "604.2915295"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}