PC-Compounds ::= {
{
id {
id cid 70234865
},
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,
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,
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,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
27,
28,
28,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
26,
12,
19,
20,
21,
18,
27,
33,
29,
56,
29,
30,
34,
10,
13,
18,
11,
12,
35,
14,
15,
16,
36,
37,
17,
19,
38,
39,
40,
41,
42,
43,
44,
45,
46,
21,
22,
20,
23,
24,
47,
25,
48,
26,
49,
26,
52,
29,
50,
51,
27,
28,
30,
31,
53,
32,
32,
54,
55,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 18,
bottom 24,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 17,
bottom 25,
below 48,
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 },
{ 50043, 10, -4 },
{ 62665, 10, -4 },
{ 391, 10, -2 },
{ 82504, 10, -4 },
{ 49621, 10, -4 },
{ 63932, 10, -4 },
{ 102002, 10, -4 },
{ 48656, 10, -4 },
{ 3996, 10, -3 },
{ 2998, 10, -3 },
{ 40658, 10, -4 },
{ 57665, 10, -4 },
{ 2, 10, 0 },
{ 30612, 10, -4 },
{ 29348, 10, -4 },
{ 66675, 10, -4 },
{ 46431, 10, -4 },
{ 58604, 10, -4 },
{ 52665, 10, -4 },
{ 689, 10, -2 },
{ 75358, 10, -4 },
{ 67178, 10, -4 },
{ 48327, 10, -4 },
{ 7865, 10, -3 },
{ 75611, 10, -4 },
{ 85451, 10, -4 },
{ 81597, 10, -4 },
{ 5396, 10, -3 },
{ 95201, 10, -4 },
{ 91346, 10, -4 },
{ 98148, 10, -4 },
{ 89306, 10, -4 },
{ 111752, 10, -4 },
{ 47575, 10, -4 },
{ 34492, 10, -4 },
{ 38964, 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 },
{ 55964, 10, -4 },
{ 71708, 10, -4 },
{ 80634, 10, -4 },
{ 43888, 10, -4 },
{ 43293, 10, -4 },
{ 67265, 10, -4 },
{ 7738, 10, -3 },
{ 93174, 10, -4 },
{ 104193, 10, -4 },
{ 53114, 10, -4 },
{ 84761, 10, -4 },
{ 93523, 10, -4 },
{ 9385, 10, -3 },
{ 113131, 10, -4 },
{ 117796, 10, -4 },
{ 110372, 10, -4 }
},
y {
{ -33445, 10, -4 },
{ -34809, 10, -4 },
{ 3405, 10, -4 },
{ 2388, 10, -4 },
{ -19074, 10, -4 },
{ 29687, 10, -4 },
{ 1993, 10, -3 },
{ -14624, 10, -4 },
{ -14163, 10, -4 },
{ -19897, 10, -4 },
{ -20529, 10, -4 },
{ -3029, 10, -3 },
{ -18502, 10, -4 },
{ -21161, 10, -4 },
{ -30509, 10, -4 },
{ -10549, 10, -4 },
{ -14163, 10, -4 },
{ -4413, 10, -4 },
{ -28876, 10, -4 },
{ 3405, 10, -4 },
{ -4413, 10, -4 },
{ -18796, 10, -4 },
{ -33709, 10, -4 },
{ 12415, 10, -4 },
{ -2188, 10, -4 },
{ -28635, 10, -4 },
{ -9519, 10, -4 },
{ 7368, 10, -4 },
{ 20677, 10, -4 },
{ -7294, 10, -4 },
{ 9593, 10, -4 },
{ 2262, 10, -4 },
{ -26405, 10, -4 },
{ -12399, 10, -4 },
{ -23673, 10, -4 },
{ -29641, 10, -4 },
{ -36254, 10, -4 },
{ -14973, 10, -4 },
{ -21553, 10, -4 },
{ -27348, 10, -4 },
{ -309, 10, -2 },
{ -36696, 10, -4 },
{ -30117, 10, -4 },
{ -10157, 10, -4 },
{ -4361, 10, -4 },
{ -10941, 10, -4 },
{ 8655, 10, -4 },
{ 361, 10, -3 },
{ -15539, 10, -4 },
{ 16744, 10, -4 },
{ 8795, 10, -4 },
{ -39908, 10, -4 },
{ 11912, 10, -4 },
{ 15517, 10, -4 },
{ 3642, 10, -4 },
{ 34809, 10, -4 },
{ -30622, 10, -4 },
{ -3095, 10, -3 },
{ -22188, 10, -4 },
{ -18443, 10, -4 },
{ -11019, 10, -4 },
{ -6354, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
13,
17,
19,
20,
21,
22,
23,
25,
25,
27,
28,
30,
31
},
aid2 {
35,
17,
19,
22,
23,
24,
48,
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 { 758, 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 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 6
},
{
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 '00000371E07A38000400000000000000000000000000000000003C60
80000580000000B14000001E02000800000E3EE1982632CE83000600880225D258028208002125
000888014FCE880F2736C5B39F87782AE7E611DAE807F7D0F30F00004121000A50000000824200
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 "2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dimethoxyphe
nyl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-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-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dimethoxyphe
nyl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-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-[(2R,10S,12R)-2-tert-butyl-7
-chloro-10-(2,3-dimethoxyphenyl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05
,14]tetradeca-5,7,9(14)-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-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dimethoxyphe
nyl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-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-[(2R,10S,12R)-2-tert-butyl-7-chloranyl-10-(2,3-dimethoxy
phenyl)-13-oxidanylidene-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(
14)-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-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dimethoxyphe
nyl)-13-keto-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-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/C25H28ClNO7/c1-25(2,3)19-12-33-17-10-13(26)9-15-2
1(17)27(19)24(30)18(11-20(28)29)34-22(15)14-7-6-8-16(31-4)23(14)32-5/h6-10,18-
19,22H,11-12H2,1-5H3,(H,28,29)/t18-,19+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VBMSKGISYYYSIZ-XQBPLPMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "489.1554299"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28ClNO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.9"
},
{
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=C(C(=CC=C4)OC)OC)C
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=C(C(
=CC=C4)OC)OC)CC(=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 { 945, 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 "489.1554299"
}
},
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
}
}
}