PC-Compounds ::= {
{
id {
id cid 60160221
},
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
},
element {
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
10,
11,
21,
28,
20,
21,
26,
12,
20,
24,
26,
31,
70,
11,
12,
13,
21,
10,
14,
15,
44,
17,
45,
22,
46,
17,
16,
47,
48,
18,
49,
50,
19,
51,
52,
20,
23,
53,
54,
19,
55,
56,
57,
58,
59,
60,
61,
26,
62,
63,
25,
64,
65,
27,
29,
30,
33,
66,
67,
68,
32,
69,
34,
35,
37,
71,
72,
34,
73,
36,
74,
75,
38,
76,
38,
77,
39,
40,
78,
41,
79,
42,
80,
43,
81,
43,
82,
83
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 11,
top 13,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 20,
bottom 23,
below 53,
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,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 84042, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 107263, 10, -4 },
{ 98622, 10, -4 },
{ 89561, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 116414, 10, -4 },
{ 10827, 10, -3 },
{ 63301, 10, -4 },
{ 89561, 10, -4 },
{ 123076, 10, -4 },
{ 118043, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 95901, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 77614, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 72401, 10, -4 },
{ 45981, 10, -4 },
{ 5448, 10, -3 },
{ 72482, 10, -4 },
{ 3732, 10, -3 },
{ 63461, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 10205, 10, -3 },
{ 105991, 10, -4 },
{ 95656, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 113335, 10, -4 },
{ 121444, 10, -4 },
{ 107598, 10, -4 },
{ 10207, 10, -3 },
{ 57932, 10, -4 },
{ 8949, 10, -3 },
{ 127243, 10, -4 },
{ 128078, 10, -4 },
{ 123697, 10, -4 },
{ 116104, 10, -4 },
{ 91106, 10, -4 },
{ 99831, 10, -4 },
{ 100696, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 72865, 10, -4 },
{ 73629, 10, -4 },
{ 82364, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 40611, 10, -4 },
{ 77734, 10, -4 },
{ 40611, 10, -4 },
{ 49076, 10, -4 },
{ 77863, 10, -4 },
{ 63437, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -5554, 10, -4 },
{ -24743, 10, -4 },
{ 9654, 10, -4 },
{ -20346, 10, -4 },
{ -25346, 10, -4 },
{ 9654, 10, -4 },
{ -25346, 10, -4 },
{ -5346, 10, -4 },
{ 9895, 10, -4 },
{ 4862, 10, -4 },
{ -10693, 10, -4 },
{ 4654, 10, -4 },
{ -10346, 10, -4 },
{ 5863, 10, -4 },
{ 19844, 10, -4 },
{ -5346, 10, -4 },
{ 1, 10, 0 },
{ 1332, 10, -3 },
{ 21961, 10, -4 },
{ 4654, 10, -4 },
{ -15346, 10, -4 },
{ -18427, 10, -4 },
{ -10346, 10, -4 },
{ 19654, 10, -4 },
{ 24654, 10, -4 },
{ -20346, 10, -4 },
{ 34654, 10, -4 },
{ -32404, 10, -4 },
{ 19654, 10, -4 },
{ 39654, 10, -4 },
{ -35346, 10, -4 },
{ 24654, 10, -4 },
{ 39722, 10, -4 },
{ 34654, 10, -4 },
{ 50069, 10, -4 },
{ 50138, 10, -4 },
{ -40346, 10, -4 },
{ 55346, 10, -4 },
{ -35346, 10, -4 },
{ -50346, 10, -4 },
{ -40346, 10, -4 },
{ -55346, 10, -4 },
{ -50346, 10, -4 },
{ 13252, 10, -4 },
{ 626, 10, -4 },
{ -11828, 10, -4 },
{ -15096, 10, -4 },
{ -15096, 10, -4 },
{ 482, 10, -4 },
{ 2238, 10, -4 },
{ 26008, 10, -4 },
{ 1982, 10, -3 },
{ -2246, 10, -4 },
{ 162, 10, -2 },
{ 8729, 10, -4 },
{ 16984, 10, -4 },
{ 24505, 10, -4 },
{ 2785, 10, -3 },
{ -22357, 10, -4 },
{ -23221, 10, -4 },
{ -14496, 10, -4 },
{ -452, 10, -3 },
{ -11423, 10, -4 },
{ 18577, 10, -4 },
{ 2548, 10, -3 },
{ -28418, 10, -4 },
{ -37153, 10, -4 },
{ -36389, 10, -4 },
{ 13454, 10, -4 },
{ -22246, 10, -4 },
{ -41172, 10, -4 },
{ -3427, 10, -3 },
{ 21554, 10, -4 },
{ 3656, 10, -3 },
{ 37754, 10, -4 },
{ 53106, 10, -4 },
{ 53217, 10, -4 },
{ 61546, 10, -4 },
{ -29146, 10, -4 },
{ -53446, 10, -4 },
{ -37246, 10, -4 },
{ -61546, 10, -4 },
{ -53446, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
11,
16,
25,
25,
27,
27,
29,
30,
30,
32,
33,
35,
36,
37,
37,
39,
40,
41,
42
},
aid2 {
21,
45,
22,
23,
27,
29,
30,
33,
32,
34,
35,
34,
36,
38,
38,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 105, 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 5
},
{
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 9
},
{
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 '00000371F07F38000000000000000000000000000001800000003C60
C1020000000000C15400001E00100000000F1CE198063208C3C00400880225D258008200002002
0008888108048808243E80B11186300867F60088A8079DDFC2CF80000200001000000000040000
200000000000000000'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,7S)-3-[2-(benzylamino)-2-oxo-ethyl]-7-cyclopentyl-5-methyl-1-(1-na
phthylmethyl)-2-oxo-3,4,5,7-tetrahydropyrano[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,7S)-7-cyclopentyl-5-methyl-1-(1-naphthalenylmet
hyl)-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]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,7S)-3-[2-(benzylamino)-2-oxoeth
yl]-7-cyclopentyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydrop
yrano[4,3-b]pyridine-4a-carboxylate"
},
{
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,7S)-3-[2-(benzylamino)-2-oxoethyl]-7-cyclopentyl-5-methyl-1-(napht
halen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydropyrano[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,7S)-7-cyclopentyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxidanylide
ne-3-[2-oxidanylidene-2-[(phenylmethyl)amino]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,7S)-3-[2-(benzylamino)-2-keto-ethyl]-7-cyclopen
tyl-2-keto-5-methyl-1-(1-naphthylmethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridi
ne-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/C36H40N2O5/c1-24-36(35(41)42-2)21-29(19-33(39)37-
22-25-11-4-3-5-12-25)34(40)38(32(36)20-31(43-24)27-14-6-7-15-27)23-28-17-10-16
-26-13-8-9-18-30(26)28/h3-5,8-13,16-18,20,24,27,29,31H,6-7,14-15,19,21-23H2,1-
2H3,(H,37,39)/t24-,29+,31-,36+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WENCYHFANMEOJU-DALRYCJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "580.29372238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H40N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "580.7"
},
{
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)C3CCCC3)CC4=CC=CC5=CC=CC=C54)CC(=
O)NCC6=CC=CC=C6)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)C3CCCC3)CC4=CC=
CC5=CC=CC=C54)CC(=O)NCC6=CC=CC=C6)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 { 849, 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 "580.29372238"
}
},
count {
heavy-atom 43,
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
}
}
}