PC-Compounds ::= {
{
id {
id cid 60193560
},
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,
63,
64,
65,
66,
67
},
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
26,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
13,
52,
19,
29,
34,
7,
9,
11,
10,
16,
19,
19,
28,
56,
8,
10,
35,
9,
12,
36,
13,
37,
38,
39,
14,
40,
41,
17,
18,
42,
43,
15,
44,
45,
16,
46,
47,
48,
49,
20,
50,
21,
51,
22,
53,
22,
54,
26,
24,
25,
27,
55,
25,
57,
58,
59,
60,
27,
29,
30,
31,
32,
61,
33,
62,
33,
63,
64,
65,
66,
67
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 10,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 13,
bottom 8,
below 37,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 10847, 10, -3 },
{ 72558, 10, -4 },
{ 89982, 10, -4 },
{ 98527, 10, -4 },
{ 89288, 10, -4 },
{ 84805, 10, -4 },
{ 89288, 10, -4 },
{ 85392, 10, -4 },
{ 94707, 10, -4 },
{ 85462, 10, -4 },
{ 107766, 10, -4 },
{ 76145, 10, -4 },
{ 98553, 10, -4 },
{ 111593, 10, -4 },
{ 107766, 10, -4 },
{ 98527, 10, -4 },
{ 74819, 10, -4 },
{ 68224, 10, -4 },
{ 82217, 10, -4 },
{ 65573, 10, -4 },
{ 58977, 10, -4 },
{ 57652, 10, -4 },
{ 29912, 10, -4 },
{ 2, 10, 0 },
{ 23808, 10, -4 },
{ 48405, 10, -4 },
{ 39158, 10, -4 },
{ 77734, 10, -4 },
{ 80323, 10, -4 },
{ 68075, 10, -4 },
{ 73252, 10, -4 },
{ 61004, 10, -4 },
{ 63592, 10, -4 },
{ 9257, 10, -3 },
{ 80788, 10, -4 },
{ 85385, 10, -4 },
{ 100907, 10, -4 },
{ 80543, 10, -4 },
{ 80543, 10, -4 },
{ 108575, 10, -4 },
{ 113913, 10, -4 },
{ 92502, 10, -4 },
{ 98836, 10, -4 },
{ 116512, 10, -4 },
{ 116512, 10, -4 },
{ 113913, 10, -4 },
{ 108575, 10, -4 },
{ 102302, 10, -4 },
{ 94753, 10, -4 },
{ 7973, 10, -3 },
{ 69046, 10, -4 },
{ 110854, 10, -4 },
{ 64751, 10, -4 },
{ 54066, 10, -4 },
{ 33676, 10, -4 },
{ 90794, 10, -4 },
{ 19742, 10, -4 },
{ 13944, 10, -4 },
{ 18572, 10, -4 },
{ 27987, 10, -4 },
{ 6647, 10, -3 },
{ 74856, 10, -4 },
{ 55015, 10, -4 },
{ 59208, 10, -4 },
{ 98559, 10, -4 },
{ 94175, 10, -4 },
{ 86581, 10, -4 }
},
y {
{ -35733, 10, -4 },
{ 10901, 10, -4 },
{ 42467, 10, -4 },
{ -15886, 10, -4 },
{ 6418, 10, -4 },
{ 23149, 10, -4 },
{ -12059, 10, -4 },
{ -21358, 10, -4 },
{ -25217, 10, -4 },
{ -282, 10, -3 },
{ -12059, 10, -4 },
{ -25166, 10, -4 },
{ -34448, 10, -4 },
{ -282, 10, -3 },
{ 6418, 10, -4 },
{ 10245, 10, -4 },
{ -35078, 10, -4 },
{ -19062, 10, -4 },
{ 1349, 10, -3 },
{ -38886, 10, -4 },
{ -2287, 10, -3 },
{ -32782, 10, -4 },
{ -44206, 10, -4 },
{ -4288, 10, -3 },
{ -52127, 10, -4 },
{ -3659, 10, -3 },
{ -40398, 10, -4 },
{ 3022, 10, -3 },
{ 39879, 10, -4 },
{ 27632, 10, -4 },
{ 4695, 10, -3 },
{ 34703, 10, -4 },
{ 44362, 10, -4 },
{ 52127, 10, -4 },
{ -12042, 10, -4 },
{ -27558, 10, -4 },
{ -25198, 10, -4 },
{ 954, 10, -4 },
{ -6595, 10, -4 },
{ -18206, 10, -4 },
{ -12868, 10, -4 },
{ -35802, 10, -4 },
{ -40642, 10, -4 },
{ -6595, 10, -4 },
{ 954, 10, -4 },
{ 7228, 10, -4 },
{ 12565, 10, -4 },
{ 15164, 10, -4 },
{ 15164, 10, -4 },
{ -38863, 10, -4 },
{ -12917, 10, -4 },
{ -41456, 10, -4 },
{ -45031, 10, -4 },
{ -19086, 10, -4 },
{ -49132, 10, -4 },
{ 24754, 10, -4 },
{ -36685, 10, -4 },
{ -44209, 10, -4 },
{ -55447, 10, -4 },
{ -56706, 10, -4 },
{ 21643, 10, -4 },
{ 52939, 10, -4 },
{ 33098, 10, -4 },
{ 48746, 10, -4 },
{ 50522, 10, -4 },
{ 58115, 10, -4 },
{ 53731, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
12,
12,
17,
18,
20,
21,
28,
28,
29,
30,
31,
32
},
aid2 {
35,
12,
13,
17,
18,
20,
21,
22,
22,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 763, 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 '00000371F07B30000000000000000000000018005800000000003060
00000000160000B14000001E00100800000D2CE1980633C683C00600C812244250088208002122
000888000F6C888E7622C4B19B9570286CD613D8E827B0D0E20EC0000000000010008000000000
002000000000000000'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 "(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxy
methyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-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 "(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxy
methyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-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 "(8R,9R,10R)-9-[4-(2-cyclopropylethyny
l)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0
]decane-6-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 "(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxy
methyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-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 "(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxy
methyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-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 "(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(2-methox
yphenyl)-10-methylol-1,6-diazabicyclo[6.2.0]decane-6-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/C28H33N3O3/c1-34-26-7-3-2-6-23(26)29-28(33)30-16-
4-5-17-31-24(18-30)27(25(31)19-32)22-14-12-21(13-15-22)11-10-20-8-9-20/h2-3,6-
7,12-15,20,24-25,27,32H,4-5,8-9,16-19H2,1H3,(H,29,33)/t24-,25-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AHQYKPATUFYNTP-OHSXHVKISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "459.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1NC(=O)N2CCCCN3C(C2)C(C3CO)C4=CC=C(C=C4)C#CC5C
C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC
=C(C=C4)C#CC5CC5"
},
{
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 { 65, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.25219192"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}