PC-Compounds ::= {
{
id {
id cid 70035565
},
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
},
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,
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,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
29,
29,
30,
30,
30,
32,
33,
33,
33,
34,
34,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
31,
15,
18,
16,
36,
21,
32,
43,
27,
35,
44,
40,
82,
36,
40,
14,
17,
21,
27,
28,
65,
14,
16,
19,
20,
45,
46,
21,
23,
47,
48,
49,
22,
25,
22,
24,
50,
51,
52,
53,
54,
55,
56,
26,
27,
57,
58,
32,
34,
29,
59,
31,
60,
30,
40,
61,
31,
64,
33,
62,
63,
35,
38,
39,
66,
37,
67,
41,
42,
41,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
83,
84,
85
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 21,
bottom 23,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 24,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 40,
bottom 30,
below 61,
parity counterclockwise,
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
},
conformers {
{
x {
{ 119747, 10, -4 },
{ 75539, 10, -4 },
{ 8842, 10, -3 },
{ 6623, 10, -3 },
{ 1044, 10, -2 },
{ 612, 10, -2 },
{ 10885, 10, -3 },
{ 262, 10, -2 },
{ 75723, 10, -4 },
{ 262, 10, -2 },
{ 85288, 10, -4 },
{ 462, 10, -2 },
{ 84566, 10, -4 },
{ 87513, 10, -4 },
{ 712, 10, -2 },
{ 81618, 10, -4 },
{ 93106, 10, -4 },
{ 85288, 10, -4 },
{ 94122, 10, -4 },
{ 7501, 10, -3 },
{ 75539, 10, -4 },
{ 93106, 10, -4 },
{ 612, 10, -2 },
{ 87513, 10, -4 },
{ 102046, 10, -4 },
{ 102046, 10, -4 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 111107, 10, -4 },
{ 462, 10, -2 },
{ 111107, 10, -4 },
{ 97069, 10, -4 },
{ 412, 10, -2 },
{ 80183, 10, -4 },
{ 99294, 10, -4 },
{ 85473, 10, -4 },
{ 82408, 10, -4 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 91964, 10, -4 },
{ 92275, 10, -4 },
{ 113955, 10, -4 },
{ 111075, 10, -4 },
{ 92456, 10, -4 },
{ 81318, 10, -4 },
{ 67901, 10, -4 },
{ 76101, 10, -4 },
{ 77875, 10, -4 },
{ 79278, 10, -4 },
{ 92295, 10, -4 },
{ 100047, 10, -4 },
{ 95949, 10, -4 },
{ 76838, 10, -4 },
{ 69086, 10, -4 },
{ 73183, 10, -4 },
{ 55374, 10, -4 },
{ 62277, 10, -4 },
{ 101974, 10, -4 },
{ 101974, 10, -4 },
{ 474, 10, -2 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 116464, 10, -4 },
{ 431, 10, -2 },
{ 474, 10, -2 },
{ 74258, 10, -4 },
{ 77863, 10, -4 },
{ 51569, 10, -4 },
{ 493, 10, -2 },
{ 40831, 10, -4 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 93343, 10, -4 },
{ 8773, 10, -3 },
{ 96492, 10, -4 },
{ 9682, 10, -3 },
{ 115783, 10, -4 },
{ 11988, 10, -3 },
{ 112128, 10, -4 },
{ 2, 10, 0 },
{ 11712, 10, -3 },
{ 112455, 10, -4 },
{ 105031, 10, -4 }
},
y {
{ 19209, 10, -4 },
{ 17977, 10, -4 },
{ -38459, 10, -4 },
{ -3696, 10, -4 },
{ 26097, 10, -4 },
{ 26288, 10, -4 },
{ 45596, 10, -4 },
{ 34948, 10, -4 },
{ -5024, 10, -3 },
{ 17628, 10, -4 },
{ -2268, 10, -4 },
{ 17628, 10, -4 },
{ -21573, 10, -4 },
{ -12017, 10, -4 },
{ 8967, 10, -4 },
{ -31128, 10, -4 },
{ 3967, 10, -4 },
{ 20202, 10, -4 },
{ -2452, 10, -3 },
{ -18625, 10, -4 },
{ -42, 10, -4 },
{ 13967, 10, -4 },
{ 8967, 10, -4 },
{ 29951, 10, -4 },
{ -1379, 10, -4 },
{ 19314, 10, -4 },
{ 17628, 10, -4 },
{ 26288, 10, -4 },
{ 3759, 10, -4 },
{ 34948, 10, -4 },
{ 14175, 10, -4 },
{ 32899, 10, -4 },
{ 43608, 10, -4 },
{ 36753, 10, -4 },
{ 42648, 10, -4 },
{ -48015, 10, -4 },
{ 46502, 10, -4 },
{ 52268, 10, -4 },
{ 43608, 10, -4 },
{ 26288, 10, -4 },
{ 4945, 10, -3 },
{ -55345, 10, -4 },
{ 29045, 10, -4 },
{ 55345, 10, -4 },
{ -1576, 10, -3 },
{ -11785, 10, -4 },
{ 14217, 10, -4 },
{ -283, 10, -2 },
{ -36071, 10, -4 },
{ 26213, 10, -4 },
{ -30444, 10, -4 },
{ -26347, 10, -4 },
{ -18595, 10, -4 },
{ -12701, 10, -4 },
{ -16798, 10, -4 },
{ -2455, 10, -3 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ -7579, 10, -4 },
{ 25513, 10, -4 },
{ 26288, 10, -4 },
{ 30963, 10, -4 },
{ 38933, 10, -4 },
{ 638, 10, -4 },
{ 12258, 10, -4 },
{ 43608, 10, -4 },
{ 34926, 10, -4 },
{ 5072, 10, -3 },
{ 49168, 10, -4 },
{ 57638, 10, -4 },
{ 55368, 10, -4 },
{ 49808, 10, -4 },
{ 43608, 10, -4 },
{ 37408, 10, -4 },
{ 55494, 10, -4 },
{ -59562, 10, -4 },
{ -5989, 10, -3 },
{ -51128, 10, -4 },
{ 2312, 10, -3 },
{ 30872, 10, -4 },
{ 34969, 10, -4 },
{ 34948, 10, -4 },
{ 53966, 10, -4 },
{ 6139, 10, -3 },
{ 56725, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
17,
18,
22,
24,
24,
25,
26,
28,
29,
32,
34,
35,
37
},
aid2 {
23,
22,
25,
50,
26,
32,
34,
29,
31,
12,
31,
35,
37,
41,
41
}
}
}
}
}
},
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 { 101, 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 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 '00000371F07F3C000400000000000000000000000000000000003060
00000580000000014000001E02100800000F3EE1982632CE83C00600880225D258028208002127
00088881CEEE880F2736C5B3BF87702A67F611DAE807DDD0F30E00004120000A40000000824000
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 "(2R)-2-[[2-[(3R,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-ch
loro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-me
thyl-pentanoic 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 "(2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-c
hloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino
]-4-methylpentanoic 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 "(2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,
2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxa
zepin-3-yl]acetyl]amino]-4-methylpentanoic 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 "(2R)-2-[[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-c
hloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-m
ethylpentanoic 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 "(2R)-2-[2-[(3R,5R)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-c
hloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]etha
noylamino]-4-methyl-pentanoic 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 "(2R)-2-[[2-[(3R,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-ch
loro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-m
ethyl-valeric 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/C32H41ClN2O9/c1-18(2)13-23(31(39)40)34-27(37)15-2
6-30(38)35(16-32(4,5)17-43-19(3)36)24-12-11-20(33)14-22(24)28(44-26)21-9-8-10-
25(41-6)29(21)42-7/h8-12,14,18,23,26,28H,13,15-17H2,1-7H3,(H,34,37)(H,39,40)/t
23-,26-,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 "SWIQEOWHAAEHFV-RJRADHEHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "632.2500586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H41ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "633.1"
},
{
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)CC(C(=O)O)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(
C(=CC=C3)OC)OC)CC(C)(C)COC(=O)C"
},
{
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[C@H](C(=O)O)NC(=O)C[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[
C@@H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)COC(=O)C"
},
{
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 { 141, 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 "632.2500586"
}
},
count {
heavy-atom 44,
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
}
}
}