PC-Compounds ::= {
{
id {
id cid 54661393
},
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 30,
rbottom 59,
parity same,
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 {
{ 29994, 10, -4 },
{ 49903, 10, -4 },
{ 10205, 10, -3 },
{ 6867, 10, -3 },
{ 84393, 10, -4 },
{ 34903, 10, -4 },
{ 61304, 10, -4 },
{ 63892, 10, -4 },
{ 47315, 10, -4 },
{ 49903, 10, -4 },
{ 81637, 10, -4 },
{ 7367, 10, -3 },
{ 76103, 10, -4 },
{ 6867, 10, -3 },
{ 38655, 10, -4 },
{ 44903, 10, -4 },
{ 58725, 10, -4 },
{ 72738, 10, -4 },
{ 56646, 10, -4 },
{ 65306, 10, -4 },
{ 76669, 10, -4 },
{ 93825, 10, -4 },
{ 94631, 10, -4 },
{ 85996, 10, -4 },
{ 29903, 10, -4 },
{ 103636, 10, -4 },
{ 19903, 10, -4 },
{ 104372, 10, -4 },
{ 14903, 10, -4 },
{ 96103, 10, -4 },
{ 59104, 10, -4 },
{ 66092, 10, -4 },
{ 42396, 10, -4 },
{ 53888, 10, -4 },
{ 81687, 10, -4 },
{ 8778, 10, -3 },
{ 7842, 10, -3 },
{ 7842, 10, -3 },
{ 65294, 10, -4 },
{ 34669, 10, -4 },
{ 4264, 10, -3 },
{ 58725, 10, -4 },
{ 52559, 10, -4 },
{ 76382, 10, -4 },
{ 78107, 10, -4 },
{ 5075, 10, -3 },
{ 54124, 10, -4 },
{ 61662, 10, -4 },
{ 69914, 10, -4 },
{ 71489, 10, -4 },
{ 31803, 10, -4 },
{ 86404, 10, -4 },
{ 24625, 10, -4 },
{ 35729, 10, -4 },
{ 28826, 10, -4 },
{ 108763, 10, -4 },
{ 14077, 10, -4 },
{ 2098, 10, -3 },
{ 109955, 10, -4 },
{ 20272, 10, -4 },
{ 11803, 10, -4 },
{ 9534, 10, -4 },
{ 9959, 10, -3 },
{ 90977, 10, -4 },
{ 92616, 10, -4 }
},
y {
{ -2837, 10, -4 },
{ -29817, 10, -4 },
{ -9207, 10, -4 },
{ 12078, 10, -4 },
{ -10473, 10, -4 },
{ -21156, 10, -4 },
{ 2251, 10, -4 },
{ -7408, 10, -4 },
{ -2837, 10, -4 },
{ -12496, 10, -4 },
{ -86, 10, -3 },
{ 20738, 10, -4 },
{ -16065, 10, -4 },
{ 29398, 10, -4 },
{ 2163, 10, -4 },
{ -21156, 10, -4 },
{ 30443, 10, -4 },
{ 38533, 10, -4 },
{ 40225, 10, -4 },
{ 45225, 10, -4 },
{ -26466, 10, -4 },
{ -14894, 10, -4 },
{ -25279, 10, -4 },
{ -31104, 10, -4 },
{ -29817, 10, -4 },
{ -29628, 10, -4 },
{ -29817, 10, -4 },
{ -39601, 10, -4 },
{ -38477, 10, -4 },
{ -45225, 10, -4 },
{ 10462, 10, -4 },
{ -15618, 10, -4 },
{ -6611, 10, -4 },
{ -17246, 10, -4 },
{ 534, 10, -3 },
{ -22, 10, -4 },
{ 24723, 10, -4 },
{ 16752, 10, -4 },
{ 24198, 10, -4 },
{ 6913, 10, -4 },
{ 6913, 10, -4 },
{ 24243, 10, -4 },
{ 29795, 10, -4 },
{ 43549, 10, -4 },
{ 35433, 10, -4 },
{ 38309, 10, -4 },
{ 45889, 10, -4 },
{ 50241, 10, -4 },
{ 49373, 10, -4 },
{ -29873, 10, -4 },
{ -15787, 10, -4 },
{ -3729, 10, -3 },
{ 263, 10, -4 },
{ -31937, 10, -4 },
{ -35922, 10, -4 },
{ -26141, 10, -4 },
{ -27696, 10, -4 },
{ -23711, 10, -4 },
{ -42297, 10, -4 },
{ -41577, 10, -4 },
{ -43846, 10, -4 },
{ -35377, 10, -4 },
{ -50351, 10, -4 },
{ -48712, 10, -4 },
{ -40098, 10, -4 }
},
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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-XYAFMOLLSA-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
}
}
}