PC-Compounds ::= {
{
id {
id cid 54664479
},
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
},
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,
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,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29
},
aid2 {
15,
56,
16,
22,
7,
8,
12,
11,
13,
22,
16,
23,
50,
9,
11,
30,
10,
13,
31,
10,
15,
32,
16,
33,
34,
35,
14,
36,
37,
21,
17,
18,
38,
39,
40,
19,
41,
42,
20,
43,
44,
20,
45,
46,
47,
48,
26,
49,
27,
24,
25,
51,
28,
52,
53,
29,
54,
55,
27,
57,
58,
29,
59,
60,
61,
62
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 33,
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
},
conformers {
{
x {
{ 34199, 10, -4 },
{ 54108, 10, -4 },
{ 106254, 10, -4 },
{ 72875, 10, -4 },
{ 88598, 10, -4 },
{ 39108, 10, -4 },
{ 65509, 10, -4 },
{ 68097, 10, -4 },
{ 5152, 10, -3 },
{ 54108, 10, -4 },
{ 85841, 10, -4 },
{ 77875, 10, -4 },
{ 80307, 10, -4 },
{ 72875, 10, -4 },
{ 42859, 10, -4 },
{ 49108, 10, -4 },
{ 6293, 10, -3 },
{ 76942, 10, -4 },
{ 60851, 10, -4 },
{ 69511, 10, -4 },
{ 80874, 10, -4 },
{ 98029, 10, -4 },
{ 34108, 10, -4 },
{ 38175, 10, -4 },
{ 24163, 10, -4 },
{ 902, 10, -2 },
{ 98836, 10, -4 },
{ 30744, 10, -4 },
{ 22083, 10, -4 },
{ 63309, 10, -4 },
{ 70297, 10, -4 },
{ 46601, 10, -4 },
{ 58093, 10, -4 },
{ 85892, 10, -4 },
{ 91985, 10, -4 },
{ 82625, 10, -4 },
{ 82625, 10, -4 },
{ 69498, 10, -4 },
{ 38874, 10, -4 },
{ 46845, 10, -4 },
{ 6293, 10, -3 },
{ 56764, 10, -4 },
{ 80587, 10, -4 },
{ 82312, 10, -4 },
{ 54954, 10, -4 },
{ 58329, 10, -4 },
{ 65867, 10, -4 },
{ 74119, 10, -4 },
{ 75694, 10, -4 },
{ 36008, 10, -4 },
{ 40299, 10, -4 },
{ 43544, 10, -4 },
{ 41819, 10, -4 },
{ 17996, 10, -4 },
{ 24163, 10, -4 },
{ 2883, 10, -3 },
{ 90609, 10, -4 },
{ 104419, 10, -4 },
{ 35351, 10, -4 },
{ 271, 10, -2 },
{ 19562, 10, -4 },
{ 16187, 10, -4 }
},
y {
{ -2628, 10, -4 },
{ -29607, 10, -4 },
{ -8997, 10, -4 },
{ 12287, 10, -4 },
{ -10263, 10, -4 },
{ -20947, 10, -4 },
{ 2461, 10, -4 },
{ -7199, 10, -4 },
{ -2628, 10, -4 },
{ -12287, 10, -4 },
{ -651, 10, -4 },
{ 20947, 10, -4 },
{ -15855, 10, -4 },
{ 29607, 10, -4 },
{ 2372, 10, -4 },
{ -20947, 10, -4 },
{ 30653, 10, -4 },
{ 38743, 10, -4 },
{ 40434, 10, -4 },
{ 45434, 10, -4 },
{ -26256, 10, -4 },
{ -14685, 10, -4 },
{ -29607, 10, -4 },
{ -38743, 10, -4 },
{ -30653, 10, -4 },
{ -30894, 10, -4 },
{ -2507, 10, -3 },
{ -45434, 10, -4 },
{ -40434, 10, -4 },
{ 10671, 10, -4 },
{ -15409, 10, -4 },
{ -6402, 10, -4 },
{ -17037, 10, -4 },
{ 5549, 10, -4 },
{ 187, 10, -4 },
{ 24932, 10, -4 },
{ 16962, 10, -4 },
{ 24408, 10, -4 },
{ 7122, 10, -4 },
{ 7122, 10, -4 },
{ 24453, 10, -4 },
{ 30004, 10, -4 },
{ 43759, 10, -4 },
{ 35643, 10, -4 },
{ 38518, 10, -4 },
{ 46098, 10, -4 },
{ 5045, 10, -3 },
{ 49583, 10, -4 },
{ -29664, 10, -4 },
{ -15578, 10, -4 },
{ -29932, 10, -4 },
{ -35643, 10, -4 },
{ -43759, 10, -4 },
{ -30004, 10, -4 },
{ -24453, 10, -4 },
{ 472, 10, -4 },
{ -37081, 10, -4 },
{ -27766, 10, -4 },
{ -49583, 10, -4 },
{ -5045, 10, -3 },
{ -46098, 10, -4 },
{ -38518, 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,
26
},
aid2 {
13,
22,
30,
31,
15,
16,
21,
26,
27,
27
}
}
}
}
}
},
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 { 721, 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 5
},
{
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 '00000371F07B30000000000000000000000000000001E30400002C40
00000580000000800000001E00100800000D28E18006000003C002008800255250008000002002
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)-N-cyclopentyl-12-(cyclopentylmethyl)-10-(h
ydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam
ide"
},
{
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)-N-cyclopentyl-12-(cyclopentylmethyl)-10-(h
ydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam
ide"
},
{
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)-N-cyclo
pentyl-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-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)-N-cyclopentyl-12-(cyclopentylmethyl)-10-(h
ydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam
ide"
},
{
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)-N-cyclopentyl-12-(cyclopentylmethyl)-10-(h
ydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-1
1-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)-N-cyclopentyl-12-(cyclopentylmethyl)-6-ket
o-10-methylol-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/C23H33N3O3/c27-14-17-19-13-25-18(10-5-11-20(25)28
)22(26(19)12-15-6-1-2-7-15)21(17)23(29)24-16-8-3-4-9-16/h5,10-11,15-17,19,21-2
2,27H,1-4,6-9,12-14H2,(H,24,29)/t17-,19-,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 "GJIKUUHOFPGRFJ-HVJHZFLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "399.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)CN2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NC5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(
=O)NC5CCCC5"
},
{
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 "399.25219192"
}
},
count {
heavy-atom 29,
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
}
}
}