PC-Compounds ::= {
{
id {
id cid 60190956
},
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
},
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,
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,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
13,
45,
14,
18,
24,
33,
8,
10,
14,
11,
15,
18,
18,
22,
48,
9,
11,
34,
10,
12,
35,
13,
36,
37,
38,
16,
17,
39,
40,
15,
41,
42,
19,
43,
20,
44,
21,
46,
21,
47,
23,
24,
25,
26,
27,
28,
49,
29,
30,
50,
30,
51,
31,
32,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
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,
double,
triple,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 11,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 13,
bottom 9,
below 36,
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
},
conformers {
{
x {
{ 95153, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 90705, 10, -4 },
{ 90705, 10, -4 },
{ 71962, 10, -4 },
{ 97761, 10, -4 },
{ 97761, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 95153, 10, -4 },
{ 107426, 10, -4 },
{ 54641, 10, -4 },
{ 10221, 10, -3 },
{ 114482, 10, -4 },
{ 111874, 10, -4 },
{ 3732, 10, -3 },
{ 118931, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 125987, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 133044, 10, -4 },
{ 2, 10, 0 },
{ 142708, 10, -4 },
{ 130436, 10, -4 },
{ 2, 10, 0 },
{ 82805, 10, -4 },
{ 96435, 10, -4 },
{ 88314, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 101328, 10, -4 },
{ 103375, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 89161, 10, -4 },
{ 109043, 10, -4 },
{ 99528, 10, -4 },
{ 100593, 10, -4 },
{ 120474, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 137419, 10, -4 },
{ 14631, 10, -4 },
{ 144301, 10, -4 },
{ 1487, 10, -2 },
{ 141116, 10, -4 },
{ 12445, 10, -3 },
{ 128819, 10, -4 },
{ 136421, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 37298, 10, -4 },
{ 35517, 10, -4 },
{ -4483, 10, -4 },
{ 20517, 10, -4 },
{ 20517, 10, -4 },
{ 10517, 10, -4 },
{ 10517, 10, -4 },
{ 10517, 10, -4 },
{ 10476, 10, -4 },
{ 20559, 10, -4 },
{ 5517, 10, -4 },
{ 339, 10, -3 },
{ 27644, 10, -4 },
{ 25517, 10, -4 },
{ 20517, 10, -4 },
{ -6264, 10, -4 },
{ 5959, 10, -4 },
{ 5517, 10, -4 },
{ -13349, 10, -4 },
{ -1127, 10, -4 },
{ -10781, 10, -4 },
{ 5517, 10, -4 },
{ -17866, 10, -4 },
{ 10517, 10, -4 },
{ -4483, 10, -4 },
{ -24952, 10, -4 },
{ 5517, 10, -4 },
{ -9483, 10, -4 },
{ -32038, 10, -4 },
{ -4483, 10, -4 },
{ -29469, 10, -4 },
{ -41691, 10, -4 },
{ 25517, 10, -4 },
{ 2303, 10, -4 },
{ 12843, 10, -4 },
{ 2628, 10, -3 },
{ 768, 10, -4 },
{ 768, 10, -4 },
{ 22573, 10, -4 },
{ 30276, 10, -4 },
{ 26344, 10, -4 },
{ 19441, 10, -4 },
{ -7856, 10, -4 },
{ 11944, 10, -4 },
{ 41691, 10, -4 },
{ -19334, 10, -4 },
{ 466, 10, -4 },
{ 16717, 10, -4 },
{ -7583, 10, -4 },
{ 8617, 10, -4 },
{ -15683, 10, -4 },
{ -36431, 10, -4 },
{ -7583, 10, -4 },
{ -35461, 10, -4 },
{ -27877, 10, -4 },
{ -23477, 10, -4 },
{ -40075, 10, -4 },
{ -47677, 10, -4 },
{ -43308, 10, -4 },
{ 30887, 10, -4 },
{ 28617, 10, -4 },
{ 20148, 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,
22,
22,
24,
25,
27,
28
},
aid2 {
34,
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 "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 { 779, 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
80000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122
000888008F6C888E7622C4B1BB9570286CD613D8E827B0D0E20EC0000000000010008000000000
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 "(6R,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-m
ethylbut-1-ynyl)phenyl]-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)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-m
ethylbut-1-ynyl)phenyl]-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)-8-(hydroxymethyl)-N
-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-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)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-m
ethylbut-1-ynyl)phenyl]-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)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-m
ethylbut-1-ynyl)phenyl]-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carbox
amide"
},
{
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)-2-keto-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-
ynyl)phenyl]-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/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21
-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17
,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HGEDECRDPWELMS-WRALFONMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "447.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C#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 "CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=
O)NC4=CC=CC=C4OC"
},
{
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 "447.21580641"
}
},
count {
heavy-atom 33,
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
}
}
}