PC-Compounds ::= {
{
id {
id cid 70036057
},
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
},
element {
cl,
s,
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,
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,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
37,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
29,
37,
41,
15,
17,
18,
59,
20,
30,
39,
27,
33,
40,
38,
75,
38,
14,
16,
20,
27,
32,
61,
14,
18,
21,
22,
42,
43,
20,
23,
44,
19,
25,
19,
24,
45,
46,
47,
26,
48,
49,
50,
51,
52,
53,
27,
54,
55,
30,
31,
28,
56,
29,
57,
29,
58,
33,
34,
60,
35,
38,
62,
36,
36,
63,
37,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 20,
bottom 23,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 24,
bottom 19,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 12,
top 38,
bottom 35,
below 62,
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
},
conformers {
{
x {
{ 119747, 10, -4 },
{ 462, 10, -2 },
{ 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 },
{ 81618, 10, -4 },
{ 93106, 10, -4 },
{ 75539, 10, -4 },
{ 94122, 10, -4 },
{ 7501, 10, -3 },
{ 612, 10, -2 },
{ 87513, 10, -4 },
{ 102046, 10, -4 },
{ 102046, 10, -4 },
{ 562, 10, -2 },
{ 111107, 10, -4 },
{ 111107, 10, -4 },
{ 97069, 10, -4 },
{ 80183, 10, -4 },
{ 412, 10, -2 },
{ 99294, 10, -4 },
{ 82408, 10, -4 },
{ 462, 10, -2 },
{ 91964, 10, -4 },
{ 412, 10, -2 },
{ 312, 10, -2 },
{ 113955, 10, -4 },
{ 111075, 10, -4 },
{ 412, 10, -2 },
{ 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 },
{ 116464, 10, -4 },
{ 86593, 10, -4 },
{ 74258, 10, -4 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 77863, 10, -4 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ 93343, 10, -4 },
{ 3645, 10, -3 },
{ 3645, 10, -3 },
{ 115783, 10, -4 },
{ 11988, 10, -3 },
{ 112128, 10, -4 },
{ 11712, 10, -3 },
{ 112455, 10, -4 },
{ 105031, 10, -4 },
{ 2, 10, 0 },
{ 46569, 10, -4 },
{ 381, 10, -2 },
{ 35831, 10, -4 }
},
y {
{ 10936, 10, -4 },
{ 43996, 10, -4 },
{ 9704, 10, -4 },
{ -46732, 10, -4 },
{ -16133, 10, -4 },
{ 17825, 10, -4 },
{ 18015, 10, -4 },
{ 37323, 10, -4 },
{ 26675, 10, -4 },
{ 9355, 10, -4 },
{ -1054, 10, -3 },
{ 9355, 10, -4 },
{ -29845, 10, -4 },
{ -2029, 10, -3 },
{ 695, 10, -4 },
{ -4305, 10, -4 },
{ 1193, 10, -3 },
{ -39401, 10, -4 },
{ 5695, 10, -4 },
{ -8315, 10, -4 },
{ -32792, 10, -4 },
{ -26898, 10, -4 },
{ 695, 10, -4 },
{ 21679, 10, -4 },
{ -9652, 10, -4 },
{ 11041, 10, -4 },
{ 9355, 10, -4 },
{ -4514, 10, -4 },
{ 5903, 10, -4 },
{ 24626, 10, -4 },
{ 28481, 10, -4 },
{ 18015, 10, -4 },
{ 34376, 10, -4 },
{ 3823, 10, -3 },
{ 26675, 10, -4 },
{ 41177, 10, -4 },
{ 35336, 10, -4 },
{ 18015, 10, -4 },
{ 20772, 10, -4 },
{ 47072, 10, -4 },
{ 52656, 10, -4 },
{ -24033, 10, -4 },
{ -20058, 10, -4 },
{ 5944, 10, -4 },
{ 1794, 10, -3 },
{ -36573, 10, -4 },
{ -44343, 10, -4 },
{ -38717, 10, -4 },
{ -3462, 10, -3 },
{ -26868, 10, -4 },
{ -20973, 10, -4 },
{ -2507, 10, -3 },
{ -32822, 10, -4 },
{ -1426, 10, -4 },
{ -5411, 10, -4 },
{ -15852, 10, -4 },
{ 17241, 10, -4 },
{ -7634, 10, -4 },
{ -52656, 10, -4 },
{ 26653, 10, -4 },
{ 3985, 10, -4 },
{ 12646, 10, -4 },
{ 42447, 10, -4 },
{ 2269, 10, -3 },
{ 30661, 10, -4 },
{ 47222, 10, -4 },
{ 39321, 10, -4 },
{ 3135, 10, -3 },
{ 14848, 10, -4 },
{ 226, 10, -2 },
{ 26697, 10, -4 },
{ 45693, 10, -4 },
{ 53117, 10, -4 },
{ 48452, 10, -4 },
{ 26675, 10, -4 },
{ 55756, 10, -4 },
{ 58026, 10, -4 },
{ 49556, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
15,
16,
16,
17,
19,
24,
24,
25,
26,
28,
30,
31,
32,
33,
34
},
aid2 {
23,
19,
25,
45,
26,
30,
31,
28,
29,
29,
33,
34,
12,
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 { 895, 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 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 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 13
},
{
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 '00000371F07B3C004400000000000000000000000000000000003060
00000580000000014000001E06100800000E3EE5D826B2CE83C00608880225D258028208002127
10088881CEEE880F3736E5B3BF87702A67F611DAE807D5D0F30E00004120000A40000000824000
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
thylsulfanyl-butanoic 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-(methylthio)butanoic 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-methylsulfanylbutanoic 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
hylsulfanylbutanoic 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-methylsulfanyl-butanoic 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-(
methylthio)butyric 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/C29H37ClN2O8S/c1-29(2,16-33)15-32-21-10-9-17(30)1
3-19(21)25(18-7-6-8-22(38-3)26(18)39-4)40-23(27(32)35)14-24(34)31-20(28(36)37)
11-12-41-5/h6-10,13,20,23,25,33H,11-12,14-16H2,1-5H3,(H,31,34)(H,36,37)/t20-,2
3-,25+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VXRJGWULQSAHKD-XRODADMRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "608.1959150"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H37ClN2O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "609.1"
},
{
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)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CCSC)C(=O)O)C
3=C(C(=CC=C3)OC)OC)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)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@@H](C1=O)CC(=O)N[C@H]
(CCSC)C(=O)O)C3=C(C(=CC=C3)OC)OC)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 { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "608.1959150"
}
},
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
}
}
}