PC-Compounds ::= {
{
id {
id cid 72676948
},
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 9,
bottom 12,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 14,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 13,
below 31,
parity any,
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 {
{ 83395, 10, -4 },
{ 72147, 10, -4 },
{ 38379, 10, -4 },
{ 2, 10, 0 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 87147, 10, -4 },
{ 60745, 10, -4 },
{ 74735, 10, -4 },
{ 72147, 10, -4 },
{ 58157, 10, -4 },
{ 40413, 10, -4 },
{ 45947, 10, -4 },
{ 83395, 10, -4 },
{ 77147, 10, -4 },
{ 48379, 10, -4 },
{ 92147, 10, -4 },
{ 45381, 10, -4 },
{ 28225, 10, -4 },
{ 88079, 10, -4 },
{ 102092, 10, -4 },
{ 53379, 10, -4 },
{ 95511, 10, -4 },
{ 104171, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 48379, 10, -4 },
{ 64439, 10, -4 },
{ 79654, 10, -4 },
{ 68162, 10, -4 },
{ 62772, 10, -4 },
{ 40362, 10, -4 },
{ 3427, 10, -3 },
{ 85516, 10, -4 },
{ 89501, 10, -4 },
{ 85955, 10, -4 },
{ 90247, 10, -4 },
{ 5056, 10, -3 },
{ 8271, 10, -3 },
{ 84435, 10, -4 },
{ 108258, 10, -4 },
{ 102092, 10, -4 },
{ 58129, 10, -4 },
{ 58129, 10, -4 },
{ 90903, 10, -4 },
{ 99155, 10, -4 },
{ 106693, 10, -4 },
{ 110067, 10, -4 },
{ 88764, 10, -4 },
{ 35645, 10, -4 },
{ 21836, 10, -4 },
{ 53749, 10, -4 },
{ 45279, 10, -4 },
{ 4301, 10, -3 }
},
y {
{ 15956, 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 },
{ 11024, 10, -4 },
{ -2819, 10, -4 },
{ -13454, 10, -4 },
{ 525, 10, -4 },
{ 9132, 10, -4 },
{ 377, 10, -3 },
{ 13, 10, -3 },
{ 7032, 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 },
{ 19056, 10, -4 },
{ -33498, 10, -4 },
{ -24183, 10, -4 },
{ 44951, 10, -4 },
{ 4722, 10, -3 },
{ 38751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
18,
19,
25
},
aid2 {
13,
19,
12,
14,
15,
5,
18,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 "N-cyclopentyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-d
iazatricyclo[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 "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 "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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-cyclopentyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-d
iazatricyclo[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 "N-cyclopentyl-10-(hydroxymethyl)-6-oxidanylidene-12-propan
oyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-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 "N-cyclopentyl-6-keto-10-methylol-12-propionyl-7,12-diazatr
icyclo[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)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UHNTWYWMDWWOOZ-UHFFFAOYSA-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)N1C2CN3C(=O)C=CC=C3C1C(C2CO)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 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}