PC-Compounds ::= {
{
id {
id cid 54661394
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
15,
53,
16,
22,
7,
8,
12,
11,
13,
22,
16,
25,
51,
9,
11,
31,
10,
13,
32,
10,
15,
33,
16,
34,
35,
36,
14,
37,
38,
21,
17,
18,
39,
40,
41,
19,
42,
43,
20,
44,
45,
20,
46,
47,
48,
49,
24,
50,
23,
24,
26,
52,
27,
54,
55,
28,
56,
29,
57,
58,
30,
59,
60,
61,
62,
63,
64,
65
},
order {
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
planar {
left 26,
ltop 23,
lbottom 56,
right 28,
rtop 59,
rbottom 30,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 32265, 10, -4 },
{ 52173, 10, -4 },
{ 10432, 10, -3 },
{ 70941, 10, -4 },
{ 86663, 10, -4 },
{ 37173, 10, -4 },
{ 63575, 10, -4 },
{ 66163, 10, -4 },
{ 49585, 10, -4 },
{ 52173, 10, -4 },
{ 83907, 10, -4 },
{ 75941, 10, -4 },
{ 78373, 10, -4 },
{ 70941, 10, -4 },
{ 40925, 10, -4 },
{ 47173, 10, -4 },
{ 60996, 10, -4 },
{ 75008, 10, -4 },
{ 58916, 10, -4 },
{ 67577, 10, -4 },
{ 78939, 10, -4 },
{ 96095, 10, -4 },
{ 96901, 10, -4 },
{ 88266, 10, -4 },
{ 32173, 10, -4 },
{ 105906, 10, -4 },
{ 22173, 10, -4 },
{ 106642, 10, -4 },
{ 17173, 10, -4 },
{ 115647, 10, -4 },
{ 61375, 10, -4 },
{ 68363, 10, -4 },
{ 44666, 10, -4 },
{ 56158, 10, -4 },
{ 83958, 10, -4 },
{ 9005, 10, -3 },
{ 8069, 10, -3 },
{ 8069, 10, -3 },
{ 77132, 10, -4 },
{ 3694, 10, -3 },
{ 4491, 10, -3 },
{ 60996, 10, -4 },
{ 5483, 10, -3 },
{ 78652, 10, -4 },
{ 80378, 10, -4 },
{ 5302, 10, -3 },
{ 56395, 10, -4 },
{ 63932, 10, -4 },
{ 72184, 10, -4 },
{ 7376, 10, -3 },
{ 34073, 10, -4 },
{ 88675, 10, -4 },
{ 26895, 10, -4 },
{ 38, 10, -1 },
{ 31097, 10, -4 },
{ 111033, 10, -4 },
{ 16347, 10, -4 },
{ 2325, 10, -3 },
{ 101516, 10, -4 },
{ 22543, 10, -4 },
{ 14073, 10, -4 },
{ 11804, 10, -4 },
{ 118343, 10, -4 },
{ 12123, 10, -3 },
{ 112951, 10, -4 }
},
y {
{ -3474, 10, -4 },
{ -30454, 10, -4 },
{ -9844, 10, -4 },
{ 1144, 10, -3 },
{ -1111, 10, -3 },
{ -21794, 10, -4 },
{ 1614, 10, -4 },
{ -8045, 10, -4 },
{ -3474, 10, -4 },
{ -13134, 10, -4 },
{ -1497, 10, -4 },
{ 201, 10, -2 },
{ -16702, 10, -4 },
{ 28761, 10, -4 },
{ 1526, 10, -4 },
{ -21794, 10, -4 },
{ 29806, 10, -4 },
{ 37896, 10, -4 },
{ 39587, 10, -4 },
{ 44587, 10, -4 },
{ -27103, 10, -4 },
{ -15531, 10, -4 },
{ -25916, 10, -4 },
{ -31741, 10, -4 },
{ -30454, 10, -4 },
{ -30265, 10, -4 },
{ -30454, 10, -4 },
{ -40238, 10, -4 },
{ -39114, 10, -4 },
{ -44587, 10, -4 },
{ 9824, 10, -4 },
{ -16256, 10, -4 },
{ -7249, 10, -4 },
{ -17884, 10, -4 },
{ 4702, 10, -4 },
{ -66, 10, -3 },
{ 24086, 10, -4 },
{ 16115, 10, -4 },
{ 29085, 10, -4 },
{ 6275, 10, -4 },
{ 6275, 10, -4 },
{ 23606, 10, -4 },
{ 29158, 10, -4 },
{ 42912, 10, -4 },
{ 34796, 10, -4 },
{ 37671, 10, -4 },
{ 45251, 10, -4 },
{ 49603, 10, -4 },
{ 48736, 10, -4 },
{ -3051, 10, -3 },
{ -16424, 10, -4 },
{ -37928, 10, -4 },
{ -374, 10, -4 },
{ -32575, 10, -4 },
{ -3656, 10, -3 },
{ -26779, 10, -4 },
{ -28333, 10, -4 },
{ -24348, 10, -4 },
{ -43725, 10, -4 },
{ -42214, 10, -4 },
{ -44484, 10, -4 },
{ -36014, 10, -4 },
{ -39004, 10, -4 },
{ -47284, 10, -4 },
{ -5017, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
9,
10,
13,
21,
22,
23
},
aid2 {
13,
22,
31,
32,
15,
16,
21,
24,
23,
24
}
}
}
}
}
},
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 { 766, 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 2
},
{
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 '00000371F07B30000000000000000000000000000001E20000002C40
00000580000000800000001E00100800000D28E18006020003C002008802255250008000002002
0008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000
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 "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-di
ene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-di
ene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-12-(cyclopenty
lmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7
,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-di
ene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxidanylidene-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dod
eca-2,4-diene-11-carboxamide"
},
{
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 "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-6-keto-10-methylol-
5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11
-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4
-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22
,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/b7-3+/t18-,20-,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GKHQQRXCSHYBEI-CQFJZHDHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "413.26784199"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2CC4CCCC4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)/C=C/C)[C@H]1
N2CC4CCCC4)CO"
},
{
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 { 729, 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 "413.26784199"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}