PC-Compounds ::= {
{
id {
id cid 60191170
},
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,
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,
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,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31
},
aid2 {
13,
43,
14,
18,
27,
31,
8,
10,
14,
11,
15,
18,
18,
23,
46,
9,
11,
32,
10,
12,
33,
13,
34,
35,
36,
16,
17,
37,
38,
15,
39,
40,
19,
41,
20,
42,
21,
44,
21,
45,
22,
26,
47,
24,
25,
27,
48,
28,
49,
29,
50,
30,
30,
51,
52,
53,
54,
55,
56,
57,
58
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 13,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
planar {
left 22,
ltop 21,
lbottom 47,
right 26,
rtop 50,
rbottom 29,
parity opposite,
type planar
}
},
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 {
{ 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 },
{ 136251, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 145916, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 152972, 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 },
{ 134634, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 147533, 10, -4 },
{ 45981, 10, -4 },
{ 148579, 10, -4 },
{ 157347, 10, -4 },
{ 157365, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 28378, 10, -4 },
{ 26598, 10, -4 },
{ -13402, 10, -4 },
{ 1598, 10, -4 },
{ 11598, 10, -4 },
{ 1598, 10, -4 },
{ 1598, 10, -4 },
{ 1598, 10, -4 },
{ 1556, 10, -4 },
{ 11639, 10, -4 },
{ -3402, 10, -4 },
{ -5529, 10, -4 },
{ 18725, 10, -4 },
{ 16598, 10, -4 },
{ 11598, 10, -4 },
{ -15183, 10, -4 },
{ -2961, 10, -4 },
{ -3402, 10, -4 },
{ -22269, 10, -4 },
{ -10047, 10, -4 },
{ -19701, 10, -4 },
{ -26786, 10, -4 },
{ -3402, 10, -4 },
{ 1598, 10, -4 },
{ -13402, 10, -4 },
{ -24218, 10, -4 },
{ -3402, 10, -4 },
{ -18402, 10, -4 },
{ -31303, 10, -4 },
{ -13402, 10, -4 },
{ -3402, 10, -4 },
{ -6617, 10, -4 },
{ 3923, 10, -4 },
{ 1736, 10, -3 },
{ -8152, 10, -4 },
{ -8152, 10, -4 },
{ 13653, 10, -4 },
{ 21356, 10, -4 },
{ 17424, 10, -4 },
{ 10521, 10, -4 },
{ -16776, 10, -4 },
{ 3024, 10, -4 },
{ 32772, 10, -4 },
{ -28254, 10, -4 },
{ -8454, 10, -4 },
{ 7798, 10, -4 },
{ -32772, 10, -4 },
{ 7798, 10, -4 },
{ -16502, 10, -4 },
{ -18232, 10, -4 },
{ -24602, 10, -4 },
{ -35678, 10, -4 },
{ -35696, 10, -4 },
{ -26928, 10, -4 },
{ -16502, 10, -4 },
{ 1967, 10, -4 },
{ -6502, 10, -4 },
{ -8772, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
12,
12,
16,
17,
19,
20,
23,
23,
24,
25,
27,
28
},
aid2 {
32,
12,
13,
16,
17,
19,
20,
21,
21,
24,
25,
27,
28,
30,
30
}
}
}
}
}
},
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 { 676, 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 '00000371E07B38000000000000000000000000005800000000003C60
80000000160000014000001E00100800000D2CE1980633C683C006008802255250008208002122
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 "(6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[
4-[(E)-prop-1-enyl]phenyl]-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 "(6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[
4-[(E)-prop-1-enyl]phenyl]-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 "(6S,7S,8R)-8-(hydroxymethyl)-N
-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-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 "(6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[
4-[(E)-prop-1-enyl]phenyl]-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 "(6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidany
lidene-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxami
de"
},
{
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 "(6S,7S,8R)-2-keto-N-(3-methoxyphenyl)-8-methylol-7-[4-[(E)
-prop-1-enyl]phenyl]-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/C24H27N3O4/c1-3-5-16-8-10-17(11-9-16)23-20-13-26(
14-22(29)27(20)21(23)15-28)24(30)25-18-6-4-7-19(12-18)31-2/h3-12,20-21,23,28H,
13-15H2,1-2H3,(H,25,30)/b5-3+/t20-,21+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KDXZQGZMMYXGOI-QVQKCHDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "421.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC
4=CC(=CC=C4)OC"
},
{
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 "421.20015635"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}