PC-Compounds ::= {
{
id {
id cid 70034383
},
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
},
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,
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,
4,
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,
15,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
30,
13,
15,
16,
31,
39,
25,
33,
40,
37,
76,
37,
12,
14,
16,
25,
26,
63,
12,
18,
19,
20,
41,
42,
16,
21,
43,
17,
23,
17,
22,
44,
24,
45,
46,
47,
48,
49,
50,
51,
52,
53,
25,
54,
55,
31,
32,
29,
56,
30,
57,
27,
37,
58,
28,
59,
60,
34,
35,
61,
30,
62,
33,
36,
64,
38,
65,
66,
67,
68,
69,
70,
38,
71,
72,
73,
74,
75,
77,
78,
79
},
order {
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,
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 13,
above 2,
top 16,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 22,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 37,
bottom 27,
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
},
conformers {
{
x {
{ 119747, 10, -4 },
{ 75539, 10, -4 },
{ 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 },
{ 93106, 10, -4 },
{ 81618, 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 },
{ 412, 10, -2 },
{ 111107, 10, -4 },
{ 111107, 10, -4 },
{ 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 },
{ 75694, 10, -4 },
{ 79791, 10, -4 },
{ 87543, 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 },
{ 474, 10, -2 },
{ 116464, 10, -4 },
{ 431, 10, -2 },
{ 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 {
{ 71, 10, -2 },
{ 5869, 10, -4 },
{ -19969, 10, -4 },
{ 13989, 10, -4 },
{ 14179, 10, -4 },
{ 33487, 10, -4 },
{ 2284, 10, -3 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 5519, 10, -4 },
{ -33681, 10, -4 },
{ -24125, 10, -4 },
{ -3141, 10, -4 },
{ -8141, 10, -4 },
{ 8094, 10, -4 },
{ -12151, 10, -4 },
{ 1859, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ -3141, 10, -4 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ 5519, 10, -4 },
{ 14179, 10, -4 },
{ 2284, 10, -3 },
{ 315, 10, -2 },
{ -8349, 10, -4 },
{ 2067, 10, -4 },
{ 20791, 10, -4 },
{ 24645, 10, -4 },
{ 3054, 10, -3 },
{ 4016, 10, -3 },
{ 315, 10, -2 },
{ 34394, 10, -4 },
{ 14179, 10, -4 },
{ 37342, 10, -4 },
{ 16936, 10, -4 },
{ 43237, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ 2109, 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 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ -19687, 10, -4 },
{ 13405, 10, -4 },
{ 14179, 10, -4 },
{ 18854, 10, -4 },
{ 26825, 10, -4 },
{ 315, 10, -2 },
{ -1147, 10, -3 },
{ 15, 10, -3 },
{ 22817, 10, -4 },
{ 3706, 10, -3 },
{ 4553, 10, -3 },
{ 4326, 10, -3 },
{ 377, 10, -2 },
{ 315, 10, -2 },
{ 253, 10, -2 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 2284, 10, -3 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
14,
15,
17,
22,
22,
23,
24,
26,
29,
31,
32,
33,
36
},
aid2 {
21,
17,
23,
44,
24,
31,
32,
29,
30,
10,
30,
33,
36,
38,
38
}
}
}
}
}
},
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 { 879, 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 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 11
},
{
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 '00000371F07B38000400000000000000000000000000000000003060
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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,
2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-pentan
oic 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-(2,
2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methylpe
ntanoic 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-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]a
cetyl]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-(2,
2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentano
ic 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-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-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)-2-ket
o-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methyl-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/C30H39ClN2O7/c1-17(2)13-21(29(36)37)32-25(34)15-2
4-28(35)33(16-30(3,4)5)22-12-11-18(31)14-20(22)26(40-24)19-9-8-10-23(38-6)27(1
9)39-7/h8-12,14,17,21,24,26H,13,15-16H2,1-7H3,(H,32,34)(H,36,37)/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 "WDQBGKPIVORYDT-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 { 53, 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 "574.2445793"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.1"
},
{
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)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)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 { 114, 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 "574.2445793"
}
},
count {
heavy-atom 40,
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
}
}
}