PC-Compounds ::= {
{
id {
id cid 70236890
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
27,
28,
28,
30,
31,
31,
32,
33,
33,
33,
34,
34
},
aid2 {
26,
20,
21,
19,
27,
33,
30,
34,
29,
62,
29,
9,
12,
19,
10,
11,
35,
15,
16,
17,
13,
36,
37,
14,
18,
14,
38,
39,
22,
40,
41,
42,
43,
44,
45,
46,
47,
48,
20,
23,
21,
24,
49,
25,
50,
26,
51,
26,
52,
27,
28,
29,
53,
54,
30,
31,
55,
32,
32,
56,
57,
34,
58,
59,
60,
61
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 11,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 24,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 25,
below 50,
parity clockwise,
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
},
conformers {
{
x {
{ 84378, 10, -4 },
{ 62665, 10, -4 },
{ 391, 10, -2 },
{ 74396, 10, -4 },
{ 9457, 10, -3 },
{ 49621, 10, -4 },
{ 63932, 10, -4 },
{ 48656, 10, -4 },
{ 3996, 10, -3 },
{ 2998, 10, -3 },
{ 40658, 10, -4 },
{ 57665, 10, -4 },
{ 50043, 10, -4 },
{ 58604, 10, -4 },
{ 2, 10, 0 },
{ 30612, 10, -4 },
{ 29348, 10, -4 },
{ 66675, 10, -4 },
{ 46431, 10, -4 },
{ 689, 10, -2 },
{ 52665, 10, -4 },
{ 67178, 10, -4 },
{ 75358, 10, -4 },
{ 7865, 10, -3 },
{ 48327, 10, -4 },
{ 75611, 10, -4 },
{ 81597, 10, -4 },
{ 85451, 10, -4 },
{ 5396, 10, -3 },
{ 91346, 10, -4 },
{ 95201, 10, -4 },
{ 98148, 10, -4 },
{ 77389, 10, -4 },
{ 87544, 10, -4 },
{ 47575, 10, -4 },
{ 34492, 10, -4 },
{ 38964, 10, -4 },
{ 46437, 10, -4 },
{ 54395, 10, -4 },
{ 19608, 10, -4 },
{ 13812, 10, -4 },
{ 20392, 10, -4 },
{ 24424, 10, -4 },
{ 31003, 10, -4 },
{ 36799, 10, -4 },
{ 35536, 10, -4 },
{ 28956, 10, -4 },
{ 2316, 10, -3 },
{ 71708, 10, -4 },
{ 55964, 10, -4 },
{ 67265, 10, -4 },
{ 80634, 10, -4 },
{ 43888, 10, -4 },
{ 43293, 10, -4 },
{ 83624, 10, -4 },
{ 99418, 10, -4 },
{ 104193, 10, -4 },
{ 77064, 10, -4 },
{ 71233, 10, -4 },
{ 92769, 10, -4 },
{ 8515, 10, -3 },
{ 43438, 10, -4 }
},
y {
{ -31115, 10, -4 },
{ 5735, 10, -4 },
{ 4718, 10, -4 },
{ 17223, 10, -4 },
{ 21827, 10, -4 },
{ 32016, 10, -4 },
{ 22259, 10, -4 },
{ -11833, 10, -4 },
{ -17567, 10, -4 },
{ -18199, 10, -4 },
{ -2796, 10, -3 },
{ -16172, 10, -4 },
{ -3248, 10, -3 },
{ -26546, 10, -4 },
{ -18831, 10, -4 },
{ -28179, 10, -4 },
{ -8219, 10, -4 },
{ -11833, 10, -4 },
{ -2084, 10, -4 },
{ -2084, 10, -4 },
{ 5735, 10, -4 },
{ -31379, 10, -4 },
{ -16467, 10, -4 },
{ 141, 10, -4 },
{ 14744, 10, -4 },
{ -26305, 10, -4 },
{ 9697, 10, -4 },
{ -7189, 10, -4 },
{ 23007, 10, -4 },
{ 11922, 10, -4 },
{ -4964, 10, -4 },
{ 4592, 10, -4 },
{ 272, 10, -2 },
{ 29518, 10, -4 },
{ -21344, 10, -4 },
{ -27311, 10, -4 },
{ -33924, 10, -4 },
{ -37523, 10, -4 },
{ -36896, 10, -4 },
{ -12644, 10, -4 },
{ -19223, 10, -4 },
{ -25019, 10, -4 },
{ -2857, 10, -3 },
{ -34366, 10, -4 },
{ -27787, 10, -4 },
{ -7827, 10, -4 },
{ -2032, 10, -4 },
{ -8611, 10, -4 },
{ 5939, 10, -4 },
{ 10984, 10, -4 },
{ -37578, 10, -4 },
{ -13209, 10, -4 },
{ 19073, 10, -4 },
{ 11125, 10, -4 },
{ -13114, 10, -4 },
{ -9509, 10, -4 },
{ 5972, 10, -4 },
{ 33391, 10, -4 },
{ 27939, 10, -4 },
{ 32854, 10, -4 },
{ 35237, 10, -4 },
{ 3248, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
12,
14,
18,
20,
21,
22,
23,
24,
24,
27,
28,
30,
31
},
aid2 {
35,
14,
18,
22,
23,
49,
25,
26,
26,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 786, 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 6
},
{
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 4
},
{
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 '00000371E07A38000400000000000000000000000000000000003C68
81000580000000B14000001E02000800000E3EE1982632CE83000600880225D258028208002125
000888014ECE880F2736C5B39F87782AE7E611DAE807F7D0F30F00004320000A40000000864000
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 "2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-
benzodioxin-5-yl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-
trien-12-yl]acetic 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 "2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-
benzodioxin-5-yl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-
trien-12-yl]acetic 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 "2-[(2S,10S,12R)-2-tert-butyl-7
-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-11-oxa-1-azatricyclo[7.4.
1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetic 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 "2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-
benzodioxin-5-yl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-
trien-12-yl]acetic 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 "2-[(2S,10S,12R)-2-tert-butyl-7-chloranyl-10-(2,3-dihydro-1
,4-benzodioxin-5-yl)-13-oxidanylidene-11-oxa-1-azatricyclo[7.4.1.05,14]tetrade
ca-5(14),6,8-trien-12-yl]ethanoic 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 "2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-
benzodioxin-5-yl)-13-keto-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8
-trien-12-yl]acetic 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/C26H28ClNO6/c1-26(2,3)20-8-7-14-11-15(27)12-17-22
(14)28(20)25(31)19(13-21(29)30)34-23(17)16-5-4-6-18-24(16)33-10-9-32-18/h4-6,1
1-12,19-20,23H,7-10,13H2,1-3H3,(H,29,30)/t19-,20+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CIYLFSCEKOMZSM-ZRCGQRJVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "485.1605153"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28ClNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.0"
},
{
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)C1CCC2=C3N1C(=O)C(OC(C3=CC(=C2)Cl)C4=C5C(=CC=C4)OC
CO5)CC(=O)O"
},
{
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]1CCC2=C3N1C(=O)[C@H](O[C@@H](C3=CC(=C2)Cl)C4
=C5C(=CC=C4)OCCO5)CC(=O)O"
},
{
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 { 853, 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 "485.1605153"
}
},
count {
heavy-atom 34,
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
}
}
}