PC-Compounds ::= {
{
id {
id cid 53383603
},
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
},
element {
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
15,
22,
14,
15,
19,
9,
14,
17,
19,
25,
55,
8,
9,
10,
15,
11,
35,
36,
13,
12,
37,
38,
14,
16,
39,
13,
40,
41,
42,
19,
43,
44,
18,
45,
46,
20,
47,
48,
21,
49,
50,
23,
51,
52,
26,
53,
54,
24,
56,
57,
27,
58,
59,
28,
60,
61,
62,
63,
64,
29,
65,
66,
30,
31,
67,
68,
69,
32,
70,
33,
71,
34,
72,
34,
73,
74
},
order {
single,
single,
double,
double,
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,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 16,
bottom 14,
below 39,
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
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 107404, 10, -4 },
{ 80622, 10, -4 },
{ 113241, 10, -4 },
{ 107404, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 112778, 10, -4 },
{ 104894, 10, -4 },
{ 80622, 10, -4 },
{ 117849, 10, -4 },
{ 117849, 10, -4 },
{ 109331, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 54641, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 375, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 25547, 10, -4 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 9453, 10, -4 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -525, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 375, 10, -2 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ 2864, 10, -3 },
{ 31216, 10, -4 },
{ 287, 10, -2 },
{ 13353, 10, -4 },
{ 21647, 10, -4 },
{ 3559, 10, -4 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ -1674, 10, -4 },
{ -8577, 10, -4 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 337, 10, -2 },
{ -38326, 10, -4 },
{ -31423, 10, -4 },
{ -31674, 10, -4 },
{ -38577, 10, -4 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ -53326, 10, -4 },
{ -46423, 10, -4 },
{ -47131, 10, -4 },
{ -556, 10, -2 },
{ -57869, 10, -4 },
{ 163, 10, -2 },
{ 406, 10, -2 },
{ 244, 10, -2 },
{ 487, 10, -2 },
{ 406, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
28,
28,
30,
31,
32,
33
},
aid2 {
15,
16,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 728, 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 4
},
{
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 14
},
{
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 '00000371F07B38000000000000000000000000000001000000003C40
00000000000040010000001E00100000000F08E19806320883C00400880225D258008200002002
0008888108048808203A80911186200866D6008888079DDFC28F00000000000000000000000000
000000000000000000'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 "ethyl
(3S,4aS)-3-[2-(benzylamino)-2-oxo-ethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocycl
openta[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 "(3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]eth
yl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid ethyl 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 "ethyl
(3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-3,
4,5,6-tetrahydrocyclopenta[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 "ethyl
(3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclo
penta[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 "ethyl
(3S,4aS)-1-octyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]et
hyl]-3,4,5,6-tetrahydrocyclopenta[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 "(3S,4aS)-3-[2-(benzylamino)-2-keto-ethyl]-2-keto-1-octyl-3
,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl 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/C28H40N2O4/c1-3-5-6-7-8-12-18-30-24-16-13-17-28(2
4,27(33)34-4-2)20-23(26(30)32)19-25(31)29-21-22-14-10-9-11-15-22/h9-11,14-16,2
3H,3-8,12-13,17-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GZHQVDBBXWIHPE-LXFBAYGMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "468.29880776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H40N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=CC=C3)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=CC=C3)C(=
O)OCC"
},
{
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 { 757, 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 "468.29880776"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}