PC-Compounds ::= {
{
id {
id cid 70036049
},
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
},
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,
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,
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,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
29,
38,
42,
15,
17,
18,
60,
20,
30,
39,
27,
33,
40,
37,
41,
37,
14,
16,
20,
27,
32,
62,
14,
18,
21,
22,
43,
44,
20,
23,
45,
19,
25,
19,
24,
46,
47,
48,
26,
49,
50,
51,
52,
53,
54,
27,
55,
56,
30,
31,
28,
57,
29,
58,
29,
59,
33,
34,
61,
35,
37,
63,
36,
36,
64,
38,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 20,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 24,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 12,
top 37,
bottom 35,
below 63,
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
},
conformers {
{
x {
{ 123547, 10, -4 },
{ 5, 10, 0 },
{ 79339, 10, -4 },
{ 9222, 10, -3 },
{ 73104, 10, -4 },
{ 1082, 10, -2 },
{ 65, 10, -1 },
{ 11265, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 89088, 10, -4 },
{ 5, 10, 0 },
{ 88366, 10, -4 },
{ 91313, 10, -4 },
{ 75, 10, -1 },
{ 96906, 10, -4 },
{ 89088, 10, -4 },
{ 85418, 10, -4 },
{ 96906, 10, -4 },
{ 79339, 10, -4 },
{ 97922, 10, -4 },
{ 7881, 10, -3 },
{ 65, 10, -1 },
{ 91313, 10, -4 },
{ 105846, 10, -4 },
{ 105846, 10, -4 },
{ 6, 10, 0 },
{ 114907, 10, -4 },
{ 114907, 10, -4 },
{ 100869, 10, -4 },
{ 83983, 10, -4 },
{ 45, 10, -1 },
{ 103094, 10, -4 },
{ 86208, 10, -4 },
{ 5, 10, 0 },
{ 95764, 10, -4 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 117755, 10, -4 },
{ 114875, 10, -4 },
{ 2, 10, 0 },
{ 45, 10, -1 },
{ 96256, 10, -4 },
{ 85118, 10, -4 },
{ 71701, 10, -4 },
{ 83078, 10, -4 },
{ 79901, 10, -4 },
{ 81675, 10, -4 },
{ 96095, 10, -4 },
{ 103847, 10, -4 },
{ 99749, 10, -4 },
{ 80638, 10, -4 },
{ 72886, 10, -4 },
{ 76983, 10, -4 },
{ 59174, 10, -4 },
{ 66077, 10, -4 },
{ 105774, 10, -4 },
{ 105774, 10, -4 },
{ 120264, 10, -4 },
{ 90393, 10, -4 },
{ 78058, 10, -4 },
{ 469, 10, -2 },
{ 419, 10, -2 },
{ 81663, 10, -4 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 97143, 10, -4 },
{ 4025, 10, -3 },
{ 4025, 10, -3 },
{ 119583, 10, -4 },
{ 12368, 10, -3 },
{ 115928, 10, -4 },
{ 12092, 10, -3 },
{ 116255, 10, -4 },
{ 108831, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 50369, 10, -4 },
{ 419, 10, -2 },
{ 39631, 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 },
{ 18015, 10, -4 },
{ 35336, 10, -4 },
{ 20772, 10, -4 },
{ 47072, 10, -4 },
{ 26675, 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 },
{ 32875, 10, -4 },
{ 26675, 10, -4 },
{ 20475, 10, -4 },
{ 55756, 10, -4 },
{ 58026, 10, -4 },
{ 49556, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
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,
46,
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 { 911, 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 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 '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 "methyl
(2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethy
l-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanyl-butano
ate"
},
{
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-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-
4-(methylthio)butanoic 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-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]ami
no]-4-methylsulfanylbutanoate"
},
{
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-dimethy
lpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate"
},
{
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-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxid
anyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methyls
ulfanyl-butanoate"
},
{
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-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(
methylthio)butyric 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/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)
14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42
-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/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 "RJHTUXNHPHCKHE-YMVVMYQSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "622.2115651"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39ClN2O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "623.2"
},
{
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)OC)
C3=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)OC)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 { 149, 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 "622.2115651"
}
},
count {
heavy-atom 42,
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
}
}
}