PC-Compounds ::= {
{
id {
id cid 70237438
},
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
},
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,
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
}
},
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,
26,
27,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
35,
37,
37,
38,
39,
39,
40,
41,
41,
41,
42,
42
},
aid2 {
34,
14,
23,
16,
22,
17,
30,
35,
41,
38,
42,
36,
77,
36,
12,
15,
17,
26,
27,
30,
13,
14,
43,
18,
19,
20,
44,
45,
21,
23,
17,
24,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
22,
31,
32,
56,
33,
30,
57,
58,
28,
29,
36,
59,
28,
60,
61,
29,
62,
63,
64,
65,
66,
67,
34,
68,
35,
37,
34,
69,
38,
39,
70,
40,
40,
71,
72,
42,
73,
74,
75,
76
},
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 14,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 24,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 32,
below 56,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 84378, 10, -4 },
{ 50043, 10, -4 },
{ 62665, 10, -4 },
{ 391, 10, -2 },
{ 63932, 10, -4 },
{ 74396, 10, -4 },
{ 9457, 10, -3 },
{ 42238, 10, -4 },
{ 26632, 10, -4 },
{ 48656, 10, -4 },
{ 49621, 10, -4 },
{ 3996, 10, -3 },
{ 2998, 10, -3 },
{ 40658, 10, -4 },
{ 57665, 10, -4 },
{ 52665, 10, -4 },
{ 46431, 10, -4 },
{ 2, 10, 0 },
{ 30612, 10, -4 },
{ 29348, 10, -4 },
{ 66675, 10, -4 },
{ 689, 10, -2 },
{ 58604, 10, -4 },
{ 48327, 10, -4 },
{ 40943, 10, -4 },
{ 55254, 10, -4 },
{ 39649, 10, -4 },
{ 50915, 10, -4 },
{ 3531, 10, -3 },
{ 5396, 10, -3 },
{ 75358, 10, -4 },
{ 7865, 10, -3 },
{ 67178, 10, -4 },
{ 75611, 10, -4 },
{ 81597, 10, -4 },
{ 36604, 10, -4 },
{ 85451, 10, -4 },
{ 91346, 10, -4 },
{ 95201, 10, -4 },
{ 98148, 10, -4 },
{ 77389, 10, -4 },
{ 87544, 10, -4 },
{ 47575, 10, -4 },
{ 34492, 10, -4 },
{ 38964, 10, -4 },
{ 55964, 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 },
{ 43888, 10, -4 },
{ 43293, 10, -4 },
{ 44436, 10, -4 },
{ 59693, 10, -4 },
{ 60288, 10, -4 },
{ 33681, 10, -4 },
{ 40266, 10, -4 },
{ 56884, 10, -4 },
{ 50298, 10, -4 },
{ 30872, 10, -4 },
{ 30276, 10, -4 },
{ 80634, 10, -4 },
{ 67265, 10, -4 },
{ 83624, 10, -4 },
{ 99418, 10, -4 },
{ 104193, 10, -4 },
{ 77064, 10, -4 },
{ 71233, 10, -4 },
{ 92769, 10, -4 },
{ 8515, 10, -3 },
{ 39548, 10, -4 }
},
y {
{ -51322, 10, -4 },
{ -52687, 10, -4 },
{ -14472, 10, -4 },
{ -15489, 10, -4 },
{ 2052, 10, -4 },
{ -2984, 10, -4 },
{ 162, 10, -3 },
{ 47101, 10, -4 },
{ 39586, 10, -4 },
{ -3204, 10, -3 },
{ 11809, 10, -4 },
{ -37774, 10, -4 },
{ -38406, 10, -4 },
{ -48167, 10, -4 },
{ -36379, 10, -4 },
{ -14472, 10, -4 },
{ -22291, 10, -4 },
{ -39038, 10, -4 },
{ -48386, 10, -4 },
{ -28426, 10, -4 },
{ -3204, 10, -3 },
{ -22291, 10, -4 },
{ -46753, 10, -4 },
{ -5463, 10, -4 },
{ 29829, 10, -4 },
{ 20072, 10, -4 },
{ 12557, 10, -4 },
{ 29081, 10, -4 },
{ 21566, 10, -4 },
{ 28, 10, -2 },
{ -36674, 10, -4 },
{ -20066, 10, -4 },
{ -51586, 10, -4 },
{ -46512, 10, -4 },
{ -1051, 10, -3 },
{ 38838, 10, -4 },
{ -27396, 10, -4 },
{ -8285, 10, -4 },
{ -25171, 10, -4 },
{ -15615, 10, -4 },
{ 6993, 10, -4 },
{ 931, 10, -3 },
{ -41551, 10, -4 },
{ -47518, 10, -4 },
{ -54131, 10, -4 },
{ -9223, 10, -4 },
{ -32851, 10, -4 },
{ -3943, 10, -3 },
{ -45226, 10, -4 },
{ -48778, 10, -4 },
{ -54574, 10, -4 },
{ -47994, 10, -4 },
{ -28035, 10, -4 },
{ -22239, 10, -4 },
{ -28818, 10, -4 },
{ -14268, 10, -4 },
{ -1134, 10, -4 },
{ -9082, 10, -4 },
{ 34951, 10, -4 },
{ 15743, 10, -4 },
{ 23691, 10, -4 },
{ 10877, 10, -4 },
{ 6387, 10, -4 },
{ 30761, 10, -4 },
{ 35251, 10, -4 },
{ 25895, 10, -4 },
{ 17947, 10, -4 },
{ -33416, 10, -4 },
{ -57785, 10, -4 },
{ -33321, 10, -4 },
{ -29716, 10, -4 },
{ -14236, 10, -4 },
{ 13184, 10, -4 },
{ 7732, 10, -4 },
{ 12647, 10, -4 },
{ 1503, 10, -3 },
{ 52687, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
16,
21,
22,
23,
31,
32,
32,
33,
35,
37,
38,
39
},
aid2 {
43,
21,
23,
24,
31,
56,
33,
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 { 103, 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 '00000371F07B3C000400000000000000000000000000000000003C78
91020580000000B14000001E02000800000F3EE1982632CE83000600880225D258028208002125
000888014FCE880F2736C5B39F87782AE7E611DAE807F5D0F30F00004121000A50000000824200
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)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1
,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7
,9(14)-trien-12-yl]acetyl]piperidine-4-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)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1
,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7
,9(14)-trien-12-yl]-1-oxoethyl]-4-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)-2-tert-buty
l-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyc
lo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-
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)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1
,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7
,9(14)-trien-12-yl]acetyl]piperidine-4-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)-2-tert-butyl-7-chloranyl-10-(2,3-dihydr
o-1,4-benzodioxin-5-yl)-13-oxidanylidene-4,11-dioxa-1-azatricyclo[7.4.1.05,14]
tetradeca-5,7,9(14)-trien-12-yl]ethanoyl]piperidine-4-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)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1
,4-benzodioxin-5-yl)-13-keto-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,
7,9(14)-trien-12-yl]acetyl]isonipecotic 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/C31H35ClN2O8/c1-31(2,3)24-16-41-22-14-18(32)13-20
-26(22)34(24)29(36)23(15-25(35)33-9-7-17(8-10-33)30(37)38)42-27(20)19-5-4-6-21
-28(19)40-12-11-39-21/h4-6,13-14,17,23-24,27H,7-12,15-16H2,1-3H3,(H,37,38)/t23
-,24+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DJARCQORISHXOR-ONBPZOJHSA-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 "598.2081938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.1"
},
{
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)(C)C1COC2=CC(=CC3=C2N1C(=O)C(OC3C4=C5C(=CC=C4)OCCO5)C
C(=O)N6CCC(CC6)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)OCCO5)CC(=O)N6CCC(CC6)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 "598.2081938"
}
},
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
}
}
}