PC-Compounds ::= {
{
id {
id cid 60160036
},
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,
82,
83,
84,
85,
86,
87,
88,
89
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
20,
20,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50
},
aid2 {
34,
40,
16,
20,
23,
33,
19,
23,
26,
36,
27,
37,
42,
49,
18,
19,
25,
27,
29,
30,
31,
32,
37,
15,
16,
18,
23,
17,
51,
52,
24,
53,
19,
22,
54,
21,
21,
26,
55,
56,
27,
57,
58,
59,
60,
61,
28,
62,
63,
64,
65,
34,
35,
31,
66,
67,
32,
68,
69,
70,
71,
72,
73,
74,
75,
76,
38,
39,
77,
41,
78,
79,
42,
40,
80,
40,
81,
43,
44,
45,
46,
82,
47,
83,
48,
84,
50,
85,
50,
86,
49,
87,
88,
89
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
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,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 16,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 24,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 22,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 26,
bottom 21,
below 55,
parity counterclockwise,
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,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 107282, 10, -4 },
{ 92702, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 124602, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3675, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 98222, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 107282, 10, -4 },
{ 98222, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 104561, 10, -4 },
{ 80622, 10, -4 },
{ 115923, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 86274, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 133243, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 141923, 10, -4 },
{ 2866, 10, -3 },
{ 150564, 10, -4 },
{ 141961, 10, -4 },
{ 2057, 10, -3 },
{ 159243, 10, -4 },
{ 150641, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 159282, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 104317, 10, -4 },
{ 66592, 10, -4 },
{ 112657, 10, -4 },
{ 9815, 10, -3 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 99766, 10, -4 },
{ 108492, 10, -4 },
{ 109356, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 11989, 10, -3 },
{ 111919, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 81525, 10, -4 },
{ 82289, 10, -4 },
{ 91024, 10, -4 },
{ 63301, 10, -4 },
{ 13721, 10, -3 },
{ 12924, 10, -3 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 15054, 10, -3 },
{ 136604, 10, -4 },
{ 14674, 10, -4 },
{ 164601, 10, -4 },
{ 150665, 10, -4 },
{ 20016, 10, -4 },
{ 37304, 10, -4 },
{ 164663, 10, -4 }
},
y {
{ 52694, 10, -4 },
{ 52694, 10, -4 },
{ 7486, 10, -4 },
{ -11703, 10, -4 },
{ 22694, 10, -4 },
{ -7306, 10, -4 },
{ 17969, 10, -4 },
{ -12306, 10, -4 },
{ -22306, 10, -4 },
{ -43184, 10, -4 },
{ 22694, 10, -4 },
{ -12306, 10, -4 },
{ -22306, 10, -4 },
{ 7694, 10, -4 },
{ 2694, 10, -4 },
{ 2348, 10, -4 },
{ 7694, 10, -4 },
{ 17694, 10, -4 },
{ 17694, 10, -4 },
{ 17902, 10, -4 },
{ 23041, 10, -4 },
{ 2694, 10, -4 },
{ -2306, 10, -4 },
{ -5386, 10, -4 },
{ 32694, 10, -4 },
{ 22936, 10, -4 },
{ -7306, 10, -4 },
{ 37694, 10, -4 },
{ -7306, 10, -4 },
{ -22306, 10, -4 },
{ -12306, 10, -4 },
{ -27306, 10, -4 },
{ -19363, 10, -4 },
{ 47694, 10, -4 },
{ 32694, 10, -4 },
{ 23002, 10, -4 },
{ -27306, 10, -4 },
{ 52694, 10, -4 },
{ 37694, 10, -4 },
{ 47694, 10, -4 },
{ 18036, 10, -4 },
{ -37306, 10, -4 },
{ 23069, 10, -4 },
{ 8036, 10, -4 },
{ -43184, 10, -4 },
{ 18103, 10, -4 },
{ 3069, 10, -4 },
{ -52694, 10, -4 },
{ -52694, 10, -4 },
{ 8103, 10, -4 },
{ -2055, 10, -4 },
{ -2055, 10, -4 },
{ 1212, 10, -4 },
{ 10794, 10, -4 },
{ 14813, 10, -4 },
{ 2924, 10, -3 },
{ 852, 10, -3 },
{ 1618, 10, -4 },
{ -9317, 10, -4 },
{ -10181, 10, -4 },
{ -1455, 10, -4 },
{ 31618, 10, -4 },
{ 3852, 10, -3 },
{ 277, 10, -2 },
{ 2767, 10, -3 },
{ -2556, 10, -4 },
{ -2556, 10, -4 },
{ -28132, 10, -4 },
{ -21229, 10, -4 },
{ -648, 10, -3 },
{ -13382, 10, -4 },
{ -32055, 10, -4 },
{ -32055, 10, -4 },
{ -15378, 10, -4 },
{ -24113, 10, -4 },
{ -23348, 10, -4 },
{ 26494, 10, -4 },
{ 27767, 10, -4 },
{ 27736, 10, -4 },
{ 58894, 10, -4 },
{ 34594, 10, -4 },
{ 29269, 10, -4 },
{ 4915, 10, -4 },
{ -41268, 10, -4 },
{ 21223, 10, -4 },
{ -3131, 10, -4 },
{ -5771, 10, -3 },
{ -5771, 10, -3 },
{ 5023, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
14,
16,
17,
20,
28,
28,
34,
35,
38,
39,
41,
41,
42,
43,
44,
45,
46,
47,
48
},
aid2 {
42,
49,
23,
24,
22,
26,
34,
35,
38,
39,
40,
40,
43,
44,
45,
46,
47,
48,
50,
50,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 127, 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 0
},
{
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 11
},
{
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 '00000371F07F3C000600000000000000000000000001200000003C78
8102000000000081D000001E02000000000F1EE19826320C830004408802ADD2D8028208002427
00088801CE0EC80F663E85B73F973928E7E6119AA9879DDF22CF04000000008100000800000001
020000000000000000'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 "methyl
(3R,4aR,5R,7R)-7-(benzyloxymethyl)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(fu
ran-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydrop
yrano[4,3-b]pyridine-4a-carboxylate"
},
{
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 "(3R,4aR,5R,7R)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-[2-f
uranyl(oxo)methyl]-1-piperazinyl]-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxym
ethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester"
},
{
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 "methyl
(3R,4aR,5R,7R)-1-[(2,4-dichlorophenyl)meth
yl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-7-(ph
enylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyla
te"
},
{
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 "methyl
(3R,4aR,5R,7R)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-carbonyl)piper
azin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahyd
ropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
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 "methyl
(3R,4aR,5R,7R)-1-[(2,4-dichlorophenyl)methyl]-3-[2-[4-(furan-2-ylcarbonyl)pip
erazin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-7-(phenylmethoxym
ethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
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 "(3R,4aR,5R,7R)-7-(benzoxymethyl)-1-(2,4-dichlorobenzyl)-3-
[2-[4-(2-furoyl)piperazino]-2-keto-ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropy
rano[4,3-b]pyridine-4a-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H39Cl2N3O8/c1-24-37(36(46)47-2)20-27(17-33(43)
40-12-14-41(15-13-40)35(45)31-9-6-16-49-31)34(44)42(21-26-10-11-28(38)18-30(26
)39)32(37)19-29(50-24)23-48-22-25-7-4-3-5-8-25/h3-11,16,18-19,24,27,29H,12-15,
17,20-23H2,1-2H3/t24-,27+,29-,37+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OGHZCSKNMITELF-MHJKBUKISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "723.2114206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H39Cl2N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2(CC(C(=O)N(C2=CC(O1)COCC3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)
Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CO6)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)COCC3=CC=CC=C3)
CC4=C(C=C(C=C4)Cl)Cl)CC(=O)N5CCN(CC5)C(=O)C6=CC=CO6)C(=O)OC"
},
{
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 { 119, 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 "723.2114206"
}
},
count {
heavy-atom 50,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}