PC-Compounds ::= {
{
id {
id cid 54662715
},
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
},
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,
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
}
},
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,
14,
14,
15,
15,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
15,
56,
16,
17,
23,
8,
10,
16,
12,
13,
23,
17,
22,
47,
9,
12,
30,
11,
15,
31,
11,
13,
32,
17,
33,
34,
35,
21,
18,
19,
20,
36,
37,
38,
18,
39,
40,
20,
41,
42,
43,
44,
28,
45,
24,
25,
46,
29,
26,
48,
49,
27,
50,
51,
27,
52,
53,
54,
55,
29,
57,
58
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 11,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 10,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 30066, 10, -4 },
{ 83742, 10, -4 },
{ 49975, 10, -4 },
{ 102122, 10, -4 },
{ 68742, 10, -4 },
{ 84465, 10, -4 },
{ 34975, 10, -4 },
{ 61376, 10, -4 },
{ 47387, 10, -4 },
{ 63964, 10, -4 },
{ 49975, 10, -4 },
{ 81709, 10, -4 },
{ 76175, 10, -4 },
{ 73742, 10, -4 },
{ 38726, 10, -4 },
{ 73742, 10, -4 },
{ 44975, 10, -4 },
{ 68742, 10, -4 },
{ 73742, 10, -4 },
{ 82402, 10, -4 },
{ 76741, 10, -4 },
{ 29975, 10, -4 },
{ 93896, 10, -4 },
{ 34042, 10, -4 },
{ 2003, 10, -3 },
{ 26611, 10, -4 },
{ 17951, 10, -4 },
{ 86068, 10, -4 },
{ 94703, 10, -4 },
{ 59176, 10, -4 },
{ 42468, 10, -4 },
{ 66164, 10, -4 },
{ 5396, 10, -3 },
{ 81759, 10, -4 },
{ 87852, 10, -4 },
{ 67754, 10, -4 },
{ 34741, 10, -4 },
{ 42712, 10, -4 },
{ 63993, 10, -4 },
{ 63993, 10, -4 },
{ 67636, 10, -4 },
{ 75863, 10, -4 },
{ 86388, 10, -4 },
{ 86388, 10, -4 },
{ 71561, 10, -4 },
{ 36166, 10, -4 },
{ 31875, 10, -4 },
{ 39412, 10, -4 },
{ 37687, 10, -4 },
{ 13864, 10, -4 },
{ 2003, 10, -3 },
{ 31218, 10, -4 },
{ 22967, 10, -4 },
{ 15429, 10, -4 },
{ 12054, 10, -4 },
{ 24697, 10, -4 },
{ 86476, 10, -4 },
{ 100286, 10, -4 }
},
y {
{ -4044, 10, -4 },
{ 1953, 10, -3 },
{ -31024, 10, -4 },
{ -10414, 10, -4 },
{ 1087, 10, -3 },
{ -1168, 10, -3 },
{ -22364, 10, -4 },
{ 1044, 10, -4 },
{ -4044, 10, -4 },
{ -8615, 10, -4 },
{ -13704, 10, -4 },
{ -2067, 10, -4 },
{ -17272, 10, -4 },
{ 36851, 10, -4 },
{ 956, 10, -4 },
{ 1953, 10, -3 },
{ -22364, 10, -4 },
{ 28191, 10, -4 },
{ 46851, 10, -4 },
{ 41851, 10, -4 },
{ -27673, 10, -4 },
{ -31024, 10, -4 },
{ -16101, 10, -4 },
{ -4016, 10, -3 },
{ -32069, 10, -4 },
{ -46851, 10, -4 },
{ -41851, 10, -4 },
{ -32311, 10, -4 },
{ -26486, 10, -4 },
{ 9254, 10, -4 },
{ -7819, 10, -4 },
{ -16826, 10, -4 },
{ -18454, 10, -4 },
{ 4132, 10, -4 },
{ -123, 10, -3 },
{ 38456, 10, -4 },
{ 5705, 10, -4 },
{ 5705, 10, -4 },
{ 24205, 10, -4 },
{ 32176, 10, -4 },
{ 47927, 10, -4 },
{ 52677, 10, -4 },
{ 466, 10, -2 },
{ 37101, 10, -4 },
{ -3108, 10, -3 },
{ -31348, 10, -4 },
{ -16994, 10, -4 },
{ -3706, 10, -3 },
{ -45175, 10, -4 },
{ -31421, 10, -4 },
{ -25869, 10, -4 },
{ -50999, 10, -4 },
{ -51867, 10, -4 },
{ -47515, 10, -4 },
{ -39935, 10, -4 },
{ -944, 10, -4 },
{ -38498, 10, -4 },
{ -29183, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
21,
23,
28
},
aid2 {
13,
23,
30,
15,
32,
17,
21,
28,
29,
29
}
}
}
}
}
},
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 { 781, 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 '00000371E07B38000000000000000000000018000001E20000002C40
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-(2-cyclopropylacetyl)-10-
(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carbox
amide"
},
{
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-(2-cyclopropyl-1-oxoethyl
)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-c
arboxamide"
},
{
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-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-10-
(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carbox
amide"
},
{
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-(2-cyclopropylethanoyl)-1
0-(hydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-die
ne-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)-N-cyclopentyl-12-(2-cyclopropylacetyl)-6-k
eto-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/C22H29N3O4/c26-12-15-17-11-24-16(6-3-7-18(24)27)2
1(25(17)19(28)10-13-8-9-13)20(15)22(29)23-14-4-1-2-5-14/h3,6-7,13-15,17,20-21,
26H,1-2,4-5,8-12H2,(H,23,29)/t15-,17-,20+,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTFXNYFHEZOADU-YHEJVBIMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "399.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29N3O4"
},
{
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)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3C(=O)CC5CC5)CO"
},
{
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)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3
C(=O)CC5CC5)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 { 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 "399.21580641"
}
},
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
}
}
}