PC-Compounds ::= {
{
id {
id cid 60189231
},
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
},
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,
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,
26
},
aid2 {
15,
48,
16,
22,
7,
8,
12,
11,
13,
22,
16,
25,
26,
9,
11,
27,
10,
13,
28,
10,
15,
29,
16,
30,
31,
32,
14,
33,
34,
21,
17,
18,
35,
36,
37,
19,
38,
39,
20,
40,
41,
20,
42,
43,
44,
45,
23,
46,
24,
24,
47,
49,
50,
51,
52,
53,
54,
55
},
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 13,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 15,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 16,
bottom 9,
below 30,
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
},
conformers {
{
x {
{ 92055, 10, -4 },
{ 72147, 10, -4 },
{ 2, 10, 0 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 87147, 10, -4 },
{ 60745, 10, -4 },
{ 58157, 10, -4 },
{ 74735, 10, -4 },
{ 72147, 10, -4 },
{ 40413, 10, -4 },
{ 48379, 10, -4 },
{ 45947, 10, -4 },
{ 53379, 10, -4 },
{ 83395, 10, -4 },
{ 77147, 10, -4 },
{ 63324, 10, -4 },
{ 49312, 10, -4 },
{ 65404, 10, -4 },
{ 56743, 10, -4 },
{ 45381, 10, -4 },
{ 28225, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 92147, 10, -4 },
{ 92147, 10, -4 },
{ 62945, 10, -4 },
{ 55957, 10, -4 },
{ 79654, 10, -4 },
{ 68162, 10, -4 },
{ 40362, 10, -4 },
{ 3427, 10, -3 },
{ 4363, 10, -3 },
{ 4363, 10, -3 },
{ 56756, 10, -4 },
{ 8738, 10, -3 },
{ 7941, 10, -3 },
{ 63324, 10, -4 },
{ 6949, 10, -3 },
{ 45668, 10, -4 },
{ 43943, 10, -4 },
{ 713, 10, -2 },
{ 67925, 10, -4 },
{ 60388, 10, -4 },
{ 52136, 10, -4 },
{ 5056, 10, -3 },
{ 35645, 10, -4 },
{ 97425, 10, -4 },
{ 21836, 10, -4 },
{ 86777, 10, -4 },
{ 95247, 10, -4 },
{ 97516, 10, -4 },
{ 97516, 10, -4 },
{ 95247, 10, -4 },
{ 86777, 10, -4 }
},
y {
{ -9897, 10, -4 },
{ -36877, 10, -4 },
{ -16267, 10, -4 },
{ 5017, 10, -4 },
{ -17533, 10, -4 },
{ -28217, 10, -4 },
{ -4809, 10, -4 },
{ -14468, 10, -4 },
{ -9897, 10, -4 },
{ -19557, 10, -4 },
{ -7921, 10, -4 },
{ 13677, 10, -4 },
{ -23125, 10, -4 },
{ 22338, 10, -4 },
{ -4897, 10, -4 },
{ -28217, 10, -4 },
{ 23383, 10, -4 },
{ 31473, 10, -4 },
{ 33164, 10, -4 },
{ 38164, 10, -4 },
{ -33526, 10, -4 },
{ -21954, 10, -4 },
{ -38164, 10, -4 },
{ -3234, 10, -3 },
{ -36877, 10, -4 },
{ -19557, 10, -4 },
{ 3401, 10, -4 },
{ -22679, 10, -4 },
{ -13672, 10, -4 },
{ -24307, 10, -4 },
{ -1721, 10, -4 },
{ -7083, 10, -4 },
{ 17662, 10, -4 },
{ 9692, 10, -4 },
{ 17138, 10, -4 },
{ -148, 10, -4 },
{ -148, 10, -4 },
{ 17183, 10, -4 },
{ 22735, 10, -4 },
{ 36489, 10, -4 },
{ 28373, 10, -4 },
{ 31248, 10, -4 },
{ 38828, 10, -4 },
{ 4318, 10, -3 },
{ 42313, 10, -4 },
{ -36933, 10, -4 },
{ -44351, 10, -4 },
{ -6797, 10, -4 },
{ -35036, 10, -4 },
{ -39977, 10, -4 },
{ -42246, 10, -4 },
{ -33777, 10, -4 },
{ -22657, 10, -4 },
{ -14187, 10, -4 },
{ -16457, 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,
27,
28,
15,
16,
21,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 651, 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 1
},
{
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 '00000371E07B30000000000000000000000000000001E20000002C40
00000580000000800000001E00000800000D28E180060200030002008800255250008000002002
0008080108004808501A00C100144000068600888183BE11020E80000000000000000000000000
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 "(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1R,9S,10S,11S)-12-(cyclopenty
lmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricycl
o[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 "(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxami
de"
},
{
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 "(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
N,N-dimethyl-6-oxidanylidene-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 "(1R,9S,10S,11S)-12-(cyclopentylmethyl)-6-keto-N,N-dimethyl
-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/C20H29N3O3/c1-21(2)20(26)18-14(12-24)16-11-22-15(
8-5-9-17(22)25)19(18)23(16)10-13-6-3-4-7-13/h5,8-9,13-14,16,18-19,24H,3-4,6-7,
10-12H2,1-2H3/t14-,16-,18+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HHOLGUUPOFXGLN-JZGRTCEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "359.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1C(C2CN3C(=O)C=CC=C3C1N2CC4CCCC4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2CC4CC
CC4)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 { 641, 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 "359.22089180"
}
},
count {
heavy-atom 26,
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
}
}
}