PC-Compounds ::= {
{
id {
id cid 70034456
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
28,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
34,
35,
35,
35,
37,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
31,
14,
15,
20,
40,
20,
41,
19,
29,
76,
30,
42,
27,
36,
43,
37,
44,
36,
16,
18,
19,
23,
27,
59,
19,
21,
45,
17,
22,
46,
20,
47,
48,
18,
25,
26,
29,
27,
49,
50,
30,
33,
24,
36,
51,
28,
52,
53,
31,
54,
32,
55,
34,
35,
56,
57,
58,
37,
32,
60,
38,
61,
62,
63,
64,
65,
66,
67,
39,
39,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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 19,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 36,
bottom 24,
below 51,
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 {
{ 123547, 10, -4 },
{ 79339, 10, -4 },
{ 97922, 10, -4 },
{ 7881, 10, -3 },
{ 7003, 10, -3 },
{ 9222, 10, -3 },
{ 1082, 10, -2 },
{ 65, 10, -1 },
{ 3, 10, 0 },
{ 11265, 10, -3 },
{ 3, 10, 0 },
{ 89088, 10, -4 },
{ 5, 10, 0 },
{ 75, 10, -1 },
{ 89088, 10, -4 },
{ 91313, 10, -4 },
{ 96906, 10, -4 },
{ 96906, 10, -4 },
{ 79339, 10, -4 },
{ 88366, 10, -4 },
{ 65, 10, -1 },
{ 91313, 10, -4 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 105846, 10, -4 },
{ 105846, 10, -4 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 85418, 10, -4 },
{ 100869, 10, -4 },
{ 114907, 10, -4 },
{ 114907, 10, -4 },
{ 83983, 10, -4 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 103094, 10, -4 },
{ 86208, 10, -4 },
{ 95764, 10, -4 },
{ 105252, 10, -4 },
{ 71479, 10, -4 },
{ 117755, 10, -4 },
{ 2, 10, 0 },
{ 114875, 10, -4 },
{ 71701, 10, -4 },
{ 83078, 10, -4 },
{ 96256, 10, -4 },
{ 85118, 10, -4 },
{ 59174, 10, -4 },
{ 66077, 10, -4 },
{ 419, 10, -2 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 105774, 10, -4 },
{ 105774, 10, -4 },
{ 419, 10, -2 },
{ 79901, 10, -4 },
{ 81675, 10, -4 },
{ 469, 10, -2 },
{ 120264, 10, -4 },
{ 78058, 10, -4 },
{ 55369, 10, -4 },
{ 531, 10, -2 },
{ 44631, 10, -4 },
{ 35, 10, -1 },
{ 288, 10, -2 },
{ 35, 10, -1 },
{ 81663, 10, -4 },
{ 97143, 10, -4 },
{ 109469, 10, -4 },
{ 109797, 10, -4 },
{ 101035, 10, -4 },
{ 67262, 10, -4 },
{ 66934, 10, -4 },
{ 75696, 10, -4 },
{ 90393, 10, -4 },
{ 119583, 10, -4 },
{ 12368, 10, -3 },
{ 115928, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 12092, 10, -3 },
{ 116255, 10, -4 },
{ 108831, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ -9177, 10, -4 },
{ -4394, 10, -3 },
{ 20616, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 40115, 10, -4 },
{ 12147, 10, -4 },
{ -7748, 10, -4 },
{ 12147, 10, -4 },
{ 3486, 10, -4 },
{ 14721, 10, -4 },
{ -17498, 10, -4 },
{ 8486, 10, -4 },
{ -1514, 10, -4 },
{ -5523, 10, -4 },
{ -27054, 10, -4 },
{ 3486, 10, -4 },
{ 24471, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ 13833, 10, -4 },
{ -686, 10, -3 },
{ 12147, 10, -4 },
{ 38128, 10, -4 },
{ -36609, 10, -4 },
{ 27418, 10, -4 },
{ 8695, 10, -4 },
{ -1722, 10, -4 },
{ 31272, 10, -4 },
{ 46788, 10, -4 },
{ 38128, 10, -4 },
{ 20807, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ -23199, 10, -4 },
{ -30907, 10, -4 },
{ 23564, 10, -4 },
{ 29467, 10, -4 },
{ 49864, 10, -4 },
{ 8736, 10, -4 },
{ 20732, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ 15438, 10, -4 },
{ 25482, 10, -4 },
{ 33452, 10, -4 },
{ 20033, 10, -4 },
{ -1306, 10, -3 },
{ 43497, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ 6777, 10, -4 },
{ -4842, 10, -4 },
{ 29445, 10, -4 },
{ 43688, 10, -4 },
{ 52157, 10, -4 },
{ 49888, 10, -4 },
{ 44328, 10, -4 },
{ 38128, 10, -4 },
{ 31928, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ -27744, 10, -4 },
{ -18982, 10, -4 },
{ -18654, 10, -4 },
{ -26362, 10, -4 },
{ -35124, 10, -4 },
{ -35452, 10, -4 },
{ -49864, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 35667, 10, -4 },
{ 29467, 10, -4 },
{ 23267, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
17,
18,
22,
22,
23,
25,
26,
30,
31,
33,
37,
38
},
aid2 {
21,
46,
18,
25,
26,
30,
33,
13,
31,
32,
37,
32,
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 { 95, 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 10
},
{
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 15
},
{
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 '00000371F07B3C000400000000000000000000000000000000003060
00000580000000014000001E02100800000D3EE1982632CE83C00600880225D258028208002127
00088881CEEE881F3736C5B3BFA7702A67F611DBE807DDD0F30E00004120000A40000000824000
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 "methyl
(2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimetho
xy-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentanoate"
},
{
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,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]
-4-methylpentanoic acid methyl 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 "methyl
(2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(
3-hydroxy-2,2-dimethoxypropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]am
ino]-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 "methyl
(2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimetho
xypropyl)-2-oxo-5H-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 "methyl
(2R)-2-[2-[(3R,5S)-7-chloranyl-1-(2,2-dimethoxy-3-oxidanyl-propyl)-5-(2,3-dim
ethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyl
-pentanoate"
},
{
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,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethoxy-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-
methyl-valeric acid methyl 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/C31H41ClN2O10/c1-18(2)13-22(30(38)41-5)33-26(36)1
5-25-29(37)34(16-31(17-35,42-6)43-7)23-12-11-19(32)14-21(23)27(44-25)20-9-8-10
-24(39-3)28(20)40-4/h8-12,14,18,22,25,27,35H,13,15-17H2,1-7H3,(H,33,36)/t22-,2
5-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GJAYODDNNIOJBH-AVPJRLCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "636.2449732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H41ClN2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "637.1"
},
{
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)OC)NC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C
(C(=CC=C3)OC)OC)CC(CO)(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[C@H](C(=O)OC)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(CO)(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 { 142, 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 "636.2449732"
}
},
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
}
}
}