PC-Compounds ::= {
{
id {
id cid 70234981
},
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,
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
31,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
39,
40,
40,
42,
42,
42,
43,
43,
43
},
aid2 {
28,
36,
23,
24,
18,
30,
38,
75,
38,
39,
42,
41,
43,
12,
15,
18,
30,
32,
33,
13,
14,
44,
19,
20,
21,
16,
45,
46,
17,
22,
17,
47,
48,
26,
23,
49,
50,
51,
52,
53,
54,
55,
56,
57,
24,
27,
25,
58,
29,
59,
30,
60,
61,
28,
62,
28,
63,
36,
37,
32,
34,
38,
64,
65,
66,
35,
67,
68,
35,
69,
70,
71,
72,
39,
40,
73,
41,
41,
74,
76,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 25,
bottom 18,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 29,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 32,
top 34,
bottom 38,
below 64,
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,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 84378, 10, -4 },
{ 82504, 10, -4 },
{ 62665, 10, -4 },
{ 391, 10, -2 },
{ 63932, 10, -4 },
{ 5221, 10, -3 },
{ 66521, 10, -4 },
{ 102002, 10, -4 },
{ 107898, 10, -4 },
{ 48656, 10, -4 },
{ 49621, 10, -4 },
{ 3996, 10, -3 },
{ 2998, 10, -3 },
{ 40658, 10, -4 },
{ 57665, 10, -4 },
{ 50043, 10, -4 },
{ 58604, 10, -4 },
{ 46431, 10, -4 },
{ 2, 10, 0 },
{ 30612, 10, -4 },
{ 29348, 10, -4 },
{ 66675, 10, -4 },
{ 52665, 10, -4 },
{ 689, 10, -2 },
{ 48327, 10, -4 },
{ 67178, 10, -4 },
{ 75358, 10, -4 },
{ 75611, 10, -4 },
{ 7865, 10, -3 },
{ 5396, 10, -3 },
{ 50915, 10, -4 },
{ 55254, 10, -4 },
{ 39649, 10, -4 },
{ 40943, 10, -4 },
{ 3531, 10, -3 },
{ 85451, 10, -4 },
{ 81597, 10, -4 },
{ 56549, 10, -4 },
{ 95201, 10, -4 },
{ 91346, 10, -4 },
{ 98148, 10, -4 },
{ 111752, 10, -4 },
{ 110845, 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 },
{ 55964, 10, -4 },
{ 70948, 10, -4 },
{ 43888, 10, -4 },
{ 43293, 10, -4 },
{ 67265, 10, -4 },
{ 80634, 10, -4 },
{ 57098, 10, -4 },
{ 59693, 10, -4 },
{ 60288, 10, -4 },
{ 33681, 10, -4 },
{ 40266, 10, -4 },
{ 42473, 10, -4 },
{ 35292, 10, -4 },
{ 30872, 10, -4 },
{ 30276, 10, -4 },
{ 7738, 10, -3 },
{ 93174, 10, -4 },
{ 55702, 10, -4 },
{ 113131, 10, -4 },
{ 117796, 10, -4 },
{ 110372, 10, -4 },
{ 11677, 10, -3 },
{ 112673, 10, -4 },
{ 104921, 10, -4 }
},
y {
{ -50717, 10, -4 },
{ -36346, 10, -4 },
{ -13867, 10, -4 },
{ -14884, 10, -4 },
{ 2658, 10, -4 },
{ 46959, 10, -4 },
{ 37202, 10, -4 },
{ -31896, 10, -4 },
{ -12785, 10, -4 },
{ -31435, 10, -4 },
{ 12415, 10, -4 },
{ -37169, 10, -4 },
{ -37801, 10, -4 },
{ -47562, 10, -4 },
{ -35774, 10, -4 },
{ -52081, 10, -4 },
{ -46148, 10, -4 },
{ -21686, 10, -4 },
{ -38433, 10, -4 },
{ -47781, 10, -4 },
{ -27821, 10, -4 },
{ -31435, 10, -4 },
{ -13867, 10, -4 },
{ -21686, 10, -4 },
{ -4857, 10, -4 },
{ -50981, 10, -4 },
{ -36068, 10, -4 },
{ -45907, 10, -4 },
{ -1946, 10, -3 },
{ 3405, 10, -4 },
{ 29687, 10, -4 },
{ 20677, 10, -4 },
{ 13162, 10, -4 },
{ 30434, 10, -4 },
{ 22172, 10, -4 },
{ -26791, 10, -4 },
{ -9905, 10, -4 },
{ 37949, 10, -4 },
{ -24566, 10, -4 },
{ -7679, 10, -4 },
{ -1501, 10, -3 },
{ -29671, 10, -4 },
{ -3229, 10, -4 },
{ -40945, 10, -4 },
{ -46913, 10, -4 },
{ -53526, 10, -4 },
{ -57125, 10, -4 },
{ -56498, 10, -4 },
{ -32245, 10, -4 },
{ -38825, 10, -4 },
{ -44621, 10, -4 },
{ -48172, 10, -4 },
{ -53968, 10, -4 },
{ -47389, 10, -4 },
{ -27429, 10, -4 },
{ -21633, 10, -4 },
{ -28213, 10, -4 },
{ -8617, 10, -4 },
{ -15833, 10, -4 },
{ -528, 10, -4 },
{ -8477, 10, -4 },
{ -5718, 10, -3 },
{ -32811, 10, -4 },
{ 29223, 10, -4 },
{ 16348, 10, -4 },
{ 24296, 10, -4 },
{ 11483, 10, -4 },
{ 6993, 10, -4 },
{ 36442, 10, -4 },
{ 32984, 10, -4 },
{ 26501, 10, -4 },
{ 18552, 10, -4 },
{ -536, 10, -3 },
{ -1755, 10, -4 },
{ 52081, 10, -4 },
{ -35715, 10, -4 },
{ -28291, 10, -4 },
{ -23626, 10, -4 },
{ -5056, 10, -4 },
{ 2696, 10, -4 },
{ -1401, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
17,
22,
23,
24,
26,
27,
29,
29,
31,
36,
37,
39,
40
},
aid2 {
44,
17,
22,
26,
27,
25,
29,
28,
28,
36,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 104, 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 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 7
},
{
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 '00000371F07F38000600000000000000000000000000000000003C78
81000580000000B14000001E02000800000F3EE1982632CE83000600880225D258028208002125
400888014ECF880F263FC5B39F87702A66E611DAE807DDF1FE0F20004321000348004000864200
069000000000000000'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-[(2S,10S,12S)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-
dimethoxy-phenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-
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-[(2S,10S,12S)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-
dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-t
rien-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-[(2S,10S,12S)-2-tert-buty
l-7-chloro-10-(2-chloro-3,4-dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1
.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxyl
ic 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-[(2S,10S,12S)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-
dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-t
rien-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-[(2S,10S,12S)-2-tert-butyl-7-chloranyl-10-(2-chlorany
l-3,4-dimethoxy-phenyl)-13-oxidanylidene-11-oxa-1-azatricyclo[7.4.1.05,14]tetr
adeca-5(14),6,8-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-[(2S,10S,12S)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-
dimethoxy-phenyl)-13-keto-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8
-trien-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/C32H38Cl2N2O7/c1-32(2,3)24-11-8-17-13-19(33)14-21
-27(17)36(24)30(38)23(15-25(37)35-12-6-7-18(16-35)31(39)40)43-28(21)20-9-10-22
(41-4)29(42-5)26(20)34/h9-10,13-14,18,23-24,28H,6-8,11-12,15-16H2,1-5H3,(H,39,
40)/t18?,23-,24-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SJDDGJGMRJGRRB-ZOOCPQDKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "632.2056069"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H38Cl2N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "633.6"
},
{
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=C(C(=C(C=C4)O
C)OC)Cl)CC(=O)N5CCCC(C5)C(=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)C
4=C(C(=C(C=C4)OC)OC)Cl)CC(=O)N5CCCC(C5)C(=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 { 106, 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 "632.2056069"
}
},
count {
heavy-atom 43,
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
}
}
}