PC-Compounds ::= {
{
id {
id cid 60191469
},
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
},
element {
o,
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,
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,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
14,
49,
15,
16,
19,
8,
11,
16,
12,
13,
19,
15,
17,
37,
9,
12,
28,
10,
14,
29,
11,
15,
30,
13,
31,
32,
33,
18,
34,
35,
22,
20,
21,
36,
25,
38,
26,
23,
39,
40,
24,
41,
42,
27,
43,
44,
24,
45,
46,
47,
48,
26,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 13,
below 31,
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
},
conformers {
{
x {
{ 32586, 10, -4 },
{ 52495, 10, -4 },
{ 86262, 10, -4 },
{ 104642, 10, -4 },
{ 71262, 10, -4 },
{ 86985, 10, -4 },
{ 37495, 10, -4 },
{ 63896, 10, -4 },
{ 49907, 10, -4 },
{ 52495, 10, -4 },
{ 66485, 10, -4 },
{ 84229, 10, -4 },
{ 78695, 10, -4 },
{ 41247, 10, -4 },
{ 47495, 10, -4 },
{ 76262, 10, -4 },
{ 32495, 10, -4 },
{ 79261, 10, -4 },
{ 96417, 10, -4 },
{ 36563, 10, -4 },
{ 2255, 10, -3 },
{ 71262, 10, -4 },
{ 29131, 10, -4 },
{ 20471, 10, -4 },
{ 88588, 10, -4 },
{ 97223, 10, -4 },
{ 76262, 10, -4 },
{ 61696, 10, -4 },
{ 44988, 10, -4 },
{ 5648, 10, -3 },
{ 68684, 10, -4 },
{ 84279, 10, -4 },
{ 90372, 10, -4 },
{ 37262, 10, -4 },
{ 45232, 10, -4 },
{ 38687, 10, -4 },
{ 34395, 10, -4 },
{ 74081, 10, -4 },
{ 41932, 10, -4 },
{ 40207, 10, -4 },
{ 16384, 10, -4 },
{ 2255, 10, -3 },
{ 66513, 10, -4 },
{ 66513, 10, -4 },
{ 33739, 10, -4 },
{ 25487, 10, -4 },
{ 17949, 10, -4 },
{ 14574, 10, -4 },
{ 27217, 10, -4 },
{ 88996, 10, -4 },
{ 102806, 10, -4 },
{ 70893, 10, -4 },
{ 79362, 10, -4 },
{ 81632, 10, -4 }
},
y {
{ 956, 10, -4 },
{ -26024, 10, -4 },
{ 2453, 10, -3 },
{ -5414, 10, -4 },
{ 1587, 10, -3 },
{ -668, 10, -3 },
{ -17364, 10, -4 },
{ 6044, 10, -4 },
{ 956, 10, -4 },
{ -8704, 10, -4 },
{ -3615, 10, -4 },
{ 2933, 10, -4 },
{ -12272, 10, -4 },
{ 5956, 10, -4 },
{ -17364, 10, -4 },
{ 2453, 10, -3 },
{ -26024, 10, -4 },
{ -22673, 10, -4 },
{ -11101, 10, -4 },
{ -3516, 10, -3 },
{ -27069, 10, -4 },
{ 33191, 10, -4 },
{ -41851, 10, -4 },
{ -36851, 10, -4 },
{ -27311, 10, -4 },
{ -21486, 10, -4 },
{ 41851, 10, -4 },
{ 14254, 10, -4 },
{ -2819, 10, -4 },
{ -13454, 10, -4 },
{ -11826, 10, -4 },
{ 9132, 10, -4 },
{ 377, 10, -3 },
{ 10705, 10, -4 },
{ 10705, 10, -4 },
{ -26348, 10, -4 },
{ -11994, 10, -4 },
{ -2608, 10, -3 },
{ -3206, 10, -3 },
{ -40175, 10, -4 },
{ -26421, 10, -4 },
{ -20869, 10, -4 },
{ 29205, 10, -4 },
{ 37176, 10, -4 },
{ -45999, 10, -4 },
{ -46867, 10, -4 },
{ -42515, 10, -4 },
{ -34935, 10, -4 },
{ 4056, 10, -4 },
{ -33498, 10, -4 },
{ -24183, 10, -4 },
{ 44951, 10, -4 },
{ 4722, 10, -3 },
{ 38751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
18,
19,
25
},
aid2 {
13,
19,
28,
14,
15,
31,
18,
25,
26,
26
}
}
}
}
}
},
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 { 71, 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 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 4
},
{
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 '00000371E07B38000000000000000000000000000001E20000002C40
00000580000000800000001E00100800000D28E18006020003C002008800255250008000002002
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-10-(hydroxymethyl)-6-oxo-12-
propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-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)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-12-
(1-oxopropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-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)-N-cyclo
pentyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-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-10-(hydroxymethyl)-6-oxo-12-
propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-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)-N-cyclopentyl-10-(hydroxymethyl)-6-oxidany
lidene-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxam
ide"
},
{
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-6-keto-10-methylol-12-propio
nyl-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/C20H27N3O4/c1-2-16(25)23-15-10-22-14(8-5-9-17(22)
26)19(23)18(13(15)11-24)20(27)21-12-6-3-4-7-12/h5,8-9,12-13,15,18-19,24H,2-4,6
-7,10-11H2,1H3,(H,21,27)/t13-,15-,18+,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UHNTWYWMDWWOOZ-JECZMYCTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "373.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1C2CN3C(=O)C=CC=C3C1C(C2CO)C(=O)NC4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)
NC4CCCC4"
},
{
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 { 9, 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 "373.20015635"
}
},
count {
heavy-atom 27,
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
}
}
}