PC-Compounds ::= {
{
id {
id cid 70238687
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
35,
37,
37,
38,
39,
39,
40,
41,
41
},
aid2 {
34,
14,
23,
16,
22,
17,
30,
35,
41,
38,
41,
36,
74,
36,
12,
15,
17,
26,
27,
30,
13,
14,
42,
18,
19,
20,
43,
44,
21,
23,
17,
24,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
22,
31,
32,
55,
33,
30,
56,
57,
26,
28,
36,
58,
59,
60,
29,
61,
62,
29,
63,
64,
65,
66,
34,
67,
35,
37,
34,
68,
38,
39,
69,
40,
40,
70,
71,
72,
73
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 14,
bottom 13,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 24,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 32,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 26,
top 28,
bottom 36,
below 58,
parity any,
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
},
conformers {
{
x {
{ 89562, 10, -4 },
{ 55226, 10, -4 },
{ 67849, 10, -4 },
{ 44284, 10, -4 },
{ 69115, 10, -4 },
{ 81704, 10, -4 },
{ 97395, 10, -4 },
{ 26183, 10, -4 },
{ 24888, 10, -4 },
{ 53839, 10, -4 },
{ 54804, 10, -4 },
{ 45143, 10, -4 },
{ 35163, 10, -4 },
{ 45842, 10, -4 },
{ 62849, 10, -4 },
{ 57849, 10, -4 },
{ 51614, 10, -4 },
{ 25183, 10, -4 },
{ 35795, 10, -4 },
{ 34531, 10, -4 },
{ 71859, 10, -4 },
{ 74084, 10, -4 },
{ 63787, 10, -4 },
{ 5351, 10, -3 },
{ 40493, 10, -4 },
{ 44832, 10, -4 },
{ 60438, 10, -4 },
{ 46127, 10, -4 },
{ 56099, 10, -4 },
{ 59143, 10, -4 },
{ 80542, 10, -4 },
{ 83833, 10, -4 },
{ 72361, 10, -4 },
{ 80794, 10, -4 },
{ 86781, 10, -4 },
{ 30522, 10, -4 },
{ 90635, 10, -4 },
{ 9653, 10, -3 },
{ 100384, 10, -4 },
{ 103332, 10, -4 },
{ 88251, 10, -4 },
{ 52758, 10, -4 },
{ 39676, 10, -4 },
{ 44147, 10, -4 },
{ 61148, 10, -4 },
{ 24792, 10, -4 },
{ 18996, 10, -4 },
{ 25575, 10, -4 },
{ 29607, 10, -4 },
{ 36186, 10, -4 },
{ 41982, 10, -4 },
{ 40719, 10, -4 },
{ 3414, 10, -3 },
{ 28344, 10, -4 },
{ 76891, 10, -4 },
{ 49072, 10, -4 },
{ 48476, 10, -4 },
{ 37001, 10, -4 },
{ 38864, 10, -4 },
{ 4545, 10, -3 },
{ 64876, 10, -4 },
{ 65472, 10, -4 },
{ 47657, 10, -4 },
{ 40475, 10, -4 },
{ 62067, 10, -4 },
{ 55482, 10, -4 },
{ 85817, 10, -4 },
{ 72449, 10, -4 },
{ 88807, 10, -4 },
{ 104601, 10, -4 },
{ 109376, 10, -4 },
{ 91269, 10, -4 },
{ 83182, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -40872, 10, -4 },
{ -42237, 10, -4 },
{ -4022, 10, -4 },
{ -5039, 10, -4 },
{ 12502, 10, -4 },
{ 8487, 10, -4 },
{ 12068, 10, -4 },
{ 41773, 10, -4 },
{ 24501, 10, -4 },
{ -2159, 10, -3 },
{ 22259, 10, -4 },
{ -27324, 10, -4 },
{ -27956, 10, -4 },
{ -37717, 10, -4 },
{ -25929, 10, -4 },
{ -4022, 10, -4 },
{ -11841, 10, -4 },
{ -28588, 10, -4 },
{ -37936, 10, -4 },
{ -17976, 10, -4 },
{ -2159, 10, -3 },
{ -11841, 10, -4 },
{ -36303, 10, -4 },
{ 4987, 10, -4 },
{ 32016, 10, -4 },
{ 23007, 10, -4 },
{ 30522, 10, -4 },
{ 40279, 10, -4 },
{ 39531, 10, -4 },
{ 1325, 10, -3 },
{ -26224, 10, -4 },
{ -9616, 10, -4 },
{ -41136, 10, -4 },
{ -36062, 10, -4 },
{ -6, 10, -3 },
{ 32764, 10, -4 },
{ -16946, 10, -4 },
{ 2165, 10, -4 },
{ -14721, 10, -4 },
{ -5165, 10, -4 },
{ 15968, 10, -4 },
{ -31101, 10, -4 },
{ -37068, 10, -4 },
{ -43681, 10, -4 },
{ 1227, 10, -4 },
{ -22401, 10, -4 },
{ -2898, 10, -3 },
{ -34776, 10, -4 },
{ -38327, 10, -4 },
{ -44124, 10, -4 },
{ -37544, 10, -4 },
{ -17584, 10, -4 },
{ -11789, 10, -4 },
{ -18368, 10, -4 },
{ -3818, 10, -4 },
{ 9316, 10, -4 },
{ 1368, 10, -4 },
{ 26894, 10, -4 },
{ 21328, 10, -4 },
{ 16838, 10, -4 },
{ 26193, 10, -4 },
{ 34141, 10, -4 },
{ 46287, 10, -4 },
{ 42829, 10, -4 },
{ 41211, 10, -4 },
{ 45701, 10, -4 },
{ -22966, 10, -4 },
{ -47335, 10, -4 },
{ -22871, 10, -4 },
{ -19266, 10, -4 },
{ -3785, 10, -4 },
{ 21384, 10, -4 },
{ 19538, 10, -4 },
{ 42237, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
16,
21,
22,
23,
25,
31,
32,
32,
33,
35,
37,
38,
39
},
aid2 {
42,
21,
23,
24,
31,
55,
33,
36,
34,
35,
37,
34,
38,
39,
40,
40
}
}
}
}
}
},
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 { 102, 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 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 1
},
{
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 5
},
{
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 '00000371F07B3C000400000000000000000000000001200000003C78
81000580000048B14000001E02000800000F3EE1982732CE83000600880225D258028208002125
000888014FCE881F273EC5B39FA7782AE7E611DEE807DDD1F30F00004121000A50000000824200
14A000000000000000'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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-
7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien
-12-yl]acetyl]piperidine-3-carboxylic 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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-
7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien
-12-yl]-1-oxoethyl]-3-piperidinecarboxylic 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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxo
l-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic
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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-
7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien
-12-yl]acetyl]piperidine-3-carboxylic 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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-
7-chloranyl-13-oxidanylidene-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,
7,9(14)-trien-12-yl]ethanoyl]piperidine-3-carboxylic 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 "1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-
7-chloro-13-keto-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trie
n-12-yl]acetyl]nipecotic 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/C30H33ClN2O8/c1-30(2,3)23-14-38-21-11-17(31)10-19
-25(21)33(23)28(35)22(12-24(34)32-9-5-6-16(13-32)29(36)37)41-26(19)18-7-4-8-20
-27(18)40-15-39-20/h4,7-8,10-11,16,22-23,26H,5-6,9,12-15H2,1-3H3,(H,36,37)/t16
?,22-,23+,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 "GGEWSWBHMBTYQI-HYPIXTLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "584.1925437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H33ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.0"
},
{
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)(C)C1COC2=CC(=CC3=C2N1C(=O)C(OC3C4=C5C(=CC=C4)OCO5)CC
(=O)N6CCCC(C6)C(=O)O)Cl"
},
{
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]1COC2=CC(=CC3=C2N1C(=O)[C@H](O[C@@H]3C4=C5C(
=CC=C4)OCO5)CC(=O)N6CCCC(C6)C(=O)O)Cl"
},
{
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 { 115, 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 "584.1925437"
}
},
count {
heavy-atom 41,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}