PC-Compounds ::= {
{
id {
id cid 70036778
},
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,
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,
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,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
31,
31,
31,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
30,
14,
16,
18,
64,
17,
32,
40,
26,
34,
41,
38,
77,
38,
13,
15,
17,
26,
27,
63,
13,
18,
20,
21,
42,
43,
17,
22,
44,
19,
24,
19,
23,
45,
46,
47,
25,
48,
49,
50,
51,
52,
53,
26,
54,
55,
32,
33,
29,
56,
30,
57,
28,
38,
58,
31,
59,
60,
30,
61,
35,
36,
62,
34,
37,
65,
39,
66,
67,
68,
69,
70,
71,
39,
72,
73,
74,
75,
76,
78,
79,
80
},
order {
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 17,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 23,
bottom 19,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 38,
bottom 28,
below 58,
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
},
conformers {
{
x {
{ 119747, 10, -4 },
{ 75539, 10, -4 },
{ 8842, 10, -3 },
{ 69304, 10, -4 },
{ 1044, 10, -2 },
{ 612, 10, -2 },
{ 10885, 10, -3 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 85288, 10, -4 },
{ 462, 10, -2 },
{ 84566, 10, -4 },
{ 87513, 10, -4 },
{ 712, 10, -2 },
{ 93106, 10, -4 },
{ 85288, 10, -4 },
{ 75539, 10, -4 },
{ 81618, 10, -4 },
{ 93106, 10, -4 },
{ 94122, 10, -4 },
{ 7501, 10, -3 },
{ 612, 10, -2 },
{ 87513, 10, -4 },
{ 102046, 10, -4 },
{ 102046, 10, -4 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 111107, 10, -4 },
{ 111107, 10, -4 },
{ 412, 10, -2 },
{ 97069, 10, -4 },
{ 80183, 10, -4 },
{ 99294, 10, -4 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 82408, 10, -4 },
{ 312, 10, -2 },
{ 91964, 10, -4 },
{ 113955, 10, -4 },
{ 111075, 10, -4 },
{ 92456, 10, -4 },
{ 81318, 10, -4 },
{ 67901, 10, -4 },
{ 79278, 10, -4 },
{ 76101, 10, -4 },
{ 77875, 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 },
{ 381, 10, -2 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 116464, 10, -4 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 86593, 10, -4 },
{ 74258, 10, -4 },
{ 51569, 10, -4 },
{ 493, 10, -2 },
{ 40831, 10, -4 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 77863, 10, -4 },
{ 93343, 10, -4 },
{ 115783, 10, -4 },
{ 11988, 10, -3 },
{ 112128, 10, -4 },
{ 2, 10, 0 },
{ 11712, 10, -3 },
{ 112455, 10, -4 },
{ 105031, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ -4394, 10, -3 },
{ -13342, 10, -4 },
{ 20616, 10, -4 },
{ 20807, 10, -4 },
{ 40115, 10, -4 },
{ 29467, 10, -4 },
{ 12147, 10, -4 },
{ -7748, 10, -4 },
{ 12147, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ 3486, 10, -4 },
{ -1514, 10, -4 },
{ 14721, 10, -4 },
{ -5523, 10, -4 },
{ -36609, 10, -4 },
{ 8486, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ 3486, 10, -4 },
{ 24471, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ 29467, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 38128, 10, -4 },
{ 27418, 10, -4 },
{ 31272, 10, -4 },
{ 37167, 10, -4 },
{ 46788, 10, -4 },
{ 38128, 10, -4 },
{ 41022, 10, -4 },
{ 20807, 10, -4 },
{ 43969, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 8736, 10, -4 },
{ 20732, 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 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ 15438, 10, -4 },
{ 25482, 10, -4 },
{ 33452, 10, -4 },
{ -4842, 10, -4 },
{ 43497, 10, -4 },
{ 6777, 10, -4 },
{ -49864, 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 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 29467, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
15,
16,
19,
23,
23,
24,
25,
27,
29,
32,
33,
34,
37
},
aid2 {
22,
19,
24,
45,
25,
32,
33,
29,
30,
11,
30,
34,
37,
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 { 902, 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 3
},
{
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 12
},
{
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
00000580000000014000001E02100800000F3EE1982632CE83C00600880225D258028208002127
00088881CEEE880F3736C5B3BF87702A67F611DAE807DDD0F30E00004120000A40000000824000
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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethyl-propyl)-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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethylpropyl)-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)-7-chloro-5-(2,3-d
imethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxaze
pin-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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-met
hylpentanoic 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)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(
2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethan
oylamino]-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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-
hydroxy-2,2-dimethyl-propyl)-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/C30H39ClN2O8/c1-17(2)12-21(29(37)38)32-25(35)14-2
4-28(36)33(15-30(3,4)16-34)22-11-10-18(31)13-20(22)26(41-24)19-8-7-9-23(39-5)2
7(19)40-6/h7-11,13,17,21,24,26,34H,12,14-16H2,1-6H3,(H,32,35)(H,37,38)/t21-,24
-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WNDWVXWDWVLVPA-QQSVUBKYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "590.2394939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "591.1"
},
{
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)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)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)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 { 135, 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 "590.2394939"
}
},
count {
heavy-atom 41,
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
}
}
}