PC-Compounds ::= {
{
id {
id cid 60187339
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
13,
47,
14,
18,
32,
35,
8,
10,
14,
11,
15,
18,
18,
28,
50,
9,
11,
36,
10,
12,
37,
13,
38,
39,
40,
16,
17,
41,
42,
15,
43,
44,
19,
45,
20,
46,
21,
48,
21,
49,
27,
23,
24,
29,
51,
25,
52,
53,
26,
54,
55,
26,
56,
57,
58,
59,
29,
30,
31,
32,
60,
33,
61,
34,
34,
62,
63,
64,
65,
66
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 11,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 13,
bottom 9,
below 38,
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
},
conformers {
{
x {
{ 112474, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 108025, 10, -4 },
{ 108025, 10, -4 },
{ 89282, 10, -4 },
{ 115082, 10, -4 },
{ 115082, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 112474, 10, -4 },
{ 124746, 10, -4 },
{ 71962, 10, -4 },
{ 11953, 10, -3 },
{ 131803, 10, -4 },
{ 129195, 10, -4 },
{ 150364, 10, -4 },
{ 14878, 10, -3 },
{ 160244, 10, -4 },
{ 15768, 10, -3 },
{ 164766, 10, -4 },
{ 136251, 10, -4 },
{ 54641, 10, -4 },
{ 143308, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 100125, 10, -4 },
{ 113756, 10, -4 },
{ 105635, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 118648, 10, -4 },
{ 120695, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 106482, 10, -4 },
{ 126363, 10, -4 },
{ 116849, 10, -4 },
{ 117913, 10, -4 },
{ 137795, 10, -4 },
{ 63301, 10, -4 },
{ 152292, 10, -4 },
{ 142794, 10, -4 },
{ 146546, 10, -4 },
{ 166037, 10, -4 },
{ 158652, 10, -4 },
{ 154293, 10, -4 },
{ 162491, 10, -4 },
{ 168658, 10, -4 },
{ 169973, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 39687, 10, -4 },
{ 37906, 10, -4 },
{ -2094, 10, -4 },
{ 12906, 10, -4 },
{ 22906, 10, -4 },
{ 12906, 10, -4 },
{ 12906, 10, -4 },
{ 12906, 10, -4 },
{ 12865, 10, -4 },
{ 22948, 10, -4 },
{ 7906, 10, -4 },
{ 5779, 10, -4 },
{ 30033, 10, -4 },
{ 27906, 10, -4 },
{ 22906, 10, -4 },
{ -3875, 10, -4 },
{ 8348, 10, -4 },
{ 7906, 10, -4 },
{ -1096, 10, -3 },
{ 1262, 10, -4 },
{ -8392, 10, -4 },
{ -29649, 10, -4 },
{ -39522, 10, -4 },
{ -28104, 10, -4 },
{ -4408, 10, -3 },
{ -37024, 10, -4 },
{ -15477, 10, -4 },
{ 7906, 10, -4 },
{ -22563, 10, -4 },
{ 12906, 10, -4 },
{ -2094, 10, -4 },
{ 7906, 10, -4 },
{ -7094, 10, -4 },
{ -2094, 10, -4 },
{ 7906, 10, -4 },
{ 4692, 10, -4 },
{ 15232, 10, -4 },
{ 28669, 10, -4 },
{ 3157, 10, -4 },
{ 3157, 10, -4 },
{ 24962, 10, -4 },
{ 32665, 10, -4 },
{ 28732, 10, -4 },
{ 2183, 10, -3 },
{ -5467, 10, -4 },
{ 14333, 10, -4 },
{ 4408, 10, -3 },
{ -16946, 10, -4 },
{ 2854, 10, -4 },
{ 19106, 10, -4 },
{ -23756, 10, -4 },
{ -37905, 10, -4 },
{ -45306, 10, -4 },
{ -25894, 10, -4 },
{ -22112, 10, -4 },
{ -49273, 10, -4 },
{ -47992, 10, -4 },
{ -4185, 10, -3 },
{ -33658, 10, -4 },
{ 19106, 10, -4 },
{ -5194, 10, -4 },
{ -13294, 10, -4 },
{ -5194, 10, -4 },
{ 13276, 10, -4 },
{ 4806, 10, -4 },
{ 2537, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
12,
12,
16,
17,
19,
20,
28,
28,
30,
31,
32,
33
},
aid2 {
36,
12,
13,
16,
17,
19,
20,
21,
21,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 836, 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 '00000371E07B38000000000000000000000000005801800000003C60
80000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122
000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400
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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxyme
thyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxyme
thyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl
)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4
.2.0]octane-4-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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxyme
thyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxyme
thyl)-N-(3-methoxyphenyl)-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carb
oxamide"
},
{
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 "(6R,7R,8R)-7-[4-(2-cyclopentylethynyl)phenyl]-2-keto-N-(3-
methoxyphenyl)-8-methylol-1,4-diazabicyclo[4.2.0]octane-4-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/C28H31N3O4/c1-35-23-8-4-7-22(15-23)29-28(34)30-16
-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-3-6-19/h4,7
-8,11-15,19,24-25,27,32H,2-3,5-6,16-18H2,1H3,(H,29,34)/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 "RLHXDXLNIWYSLV-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 { 37, 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 "473.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.6"
},
{
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(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C#
CC5CCCC5"
},
{
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(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4
=CC=C(C=C4)C#CC5CCCC5"
},
{
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 { 821, 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 "473.23145648"
}
},
count {
heavy-atom 35,
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
}
}
}