PC-Compounds ::= {
{
id {
id cid 70482636
},
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 {
s,
na,
o,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 2,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
12,
13,
4,
16,
19,
19,
20,
23,
28,
23,
29,
53,
12,
14,
16,
15,
20,
45,
15,
36,
14,
17,
18,
19,
37,
16,
38,
39,
40,
41,
42,
43,
44,
21,
22,
23,
46,
24,
25,
26,
47,
27,
48,
29,
49,
29,
50,
30,
51,
52,
31,
32,
33,
54,
34,
55,
35,
56,
35,
57,
58
},
order {
single,
single,
ionic,
double,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 19,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 12,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 22,
bottom 23,
below 46,
parity any,
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
},
conformers {
{
x {
{ 106404, 10, -4 },
{ 105893, 10, -4 },
{ 79754, 10, -4 },
{ 102803, 10, -4 },
{ 119276, 10, -4 },
{ 67482, 10, -4 },
{ 58585, 10, -4 },
{ 75306, 10, -4 },
{ 24375, 10, -4 },
{ 96894, 10, -4 },
{ 79754, 10, -4 },
{ 96894, 10, -4 },
{ 112282, 10, -4 },
{ 106404, 10, -4 },
{ 86811, 10, -4 },
{ 86811, 10, -4 },
{ 120372, 10, -4 },
{ 120372, 10, -4 },
{ 109494, 10, -4 },
{ 7009, 10, -3 },
{ 63033, 10, -4 },
{ 53369, 10, -4 },
{ 65641, 10, -4 },
{ 50761, 10, -4 },
{ 46312, 10, -4 },
{ 41096, 10, -4 },
{ 36648, 10, -4 },
{ 61193, 10, -4 },
{ 3404, 10, -3 },
{ 54136, 10, -4 },
{ 44472, 10, -4 },
{ 56744, 10, -4 },
{ 37415, 10, -4 },
{ 49688, 10, -4 },
{ 40023, 10, -4 },
{ 95581, 10, -4 },
{ 10202, 10, -3 },
{ 8108, 10, -3 },
{ 124017, 10, -4 },
{ 125388, 10, -4 },
{ 116728, 10, -4 },
{ 116728, 10, -4 },
{ 125388, 10, -4 },
{ 124017, 10, -4 },
{ 81371, 10, -4 },
{ 61416, 10, -4 },
{ 55136, 10, -4 },
{ 47929, 10, -4 },
{ 39479, 10, -4 },
{ 32273, 10, -4 },
{ 66806, 10, -4 },
{ 64759, 10, -4 },
{ 2, 10, 0 },
{ 42855, 10, -4 },
{ 62736, 10, -4 },
{ 31423, 10, -4 },
{ 51305, 10, -4 },
{ 35648, 10, -4 }
},
y {
{ -807, 10, -3 },
{ -50703, 10, -4 },
{ -28287, 10, -4 },
{ -41192, 10, -4 },
{ -3584, 10, -3 },
{ -16255, 10, -4 },
{ 17224, 10, -4 },
{ 12706, 10, -4 },
{ -9789, 10, -4 },
{ -2116, 10, -3 },
{ -4033, 10, -4 },
{ -1116, 10, -3 },
{ -1616, 10, -3 },
{ -2425, 10, -3 },
{ -11119, 10, -4 },
{ -21202, 10, -4 },
{ -10282, 10, -4 },
{ -22038, 10, -4 },
{ -33761, 10, -4 },
{ -6601, 10, -4 },
{ 484, 10, -4 },
{ -2084, 10, -4 },
{ 10138, 10, -4 },
{ -11738, 10, -4 },
{ 5002, 10, -4 },
{ -14306, 10, -4 },
{ 2433, 10, -4 },
{ 26878, 10, -4 },
{ -7221, 10, -4 },
{ 33963, 10, -4 },
{ 31395, 10, -4 },
{ 43617, 10, -4 },
{ 3848, 10, -3 },
{ 50703, 10, -4 },
{ 48134, 10, -4 },
{ -2762, 10, -4 },
{ -28634, 10, -4 },
{ -13485, 10, -4 },
{ -15298, 10, -4 },
{ -6638, 10, -4 },
{ -5266, 10, -4 },
{ -27054, 10, -4 },
{ -25682, 10, -4 },
{ -17022, 10, -4 },
{ 1952, 10, -4 },
{ -5501, 10, -4 },
{ -16131, 10, -4 },
{ 10987, 10, -4 },
{ -20292, 10, -4 },
{ 6826, 10, -4 },
{ 24246, 10, -4 },
{ 31949, 10, -4 },
{ -5396, 10, -4 },
{ 2541, 10, -3 },
{ 4521, 10, -3 },
{ 36888, 10, -4 },
{ 56688, 10, -4 },
{ 52528, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
15,
21,
22,
22,
24,
25,
26,
27,
30,
30,
31,
32,
33,
34
},
aid2 {
36,
19,
11,
23,
24,
25,
26,
27,
29,
29,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 827, 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 8
},
{
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 8
},
{
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 '00000371E07B38204000000000000000000000005801600000003060
00000580000000014000001E04100800000D2CE5D806B20E83C00608880221D218000200006020
100888818E08880A663EAAB53B96700026F611B8B80798C8F08EA0000000000000004000000000
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 "sodium;(2S,5R,6R)-6-[[3-benzyloxy-2-(4-hydroxyphenyl)-3-ox
o-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carb
oxylate"
},
{
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 "sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-1,3-dioxo-3-phen
ylmethoxypropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-
carboxylate"
},
{
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 "sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphe
nyl)-3-oxo-3-phenylmethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicy
clo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phenylme
thoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-c
arboxylate"
},
{
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 "sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-3-oxidanylidene-
3-phenylmethoxy-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicy
clo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R,6R)-6-[[3-benzoxy-2-(4-hydroxyphenyl)-3-keto
-propanoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carb
oxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H24N2O7S.Na/c1-24(2)18(22(30)31)26-20(29)17(21
(26)34-24)25-19(28)16(14-8-10-15(27)11-9-14)23(32)33-12-13-6-4-3-5-7-13;/h3-11
,16-18,21,27H,12H2,1-2H3,(H,25,28)(H,30,31);/q;+1/p-1/t16?,17-,18+,21-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PTTKYDDCZRUWJD-OZAKWNFJSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.11236653"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23N2NaO7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)C(=O)OCC4=CC=CC
=C4)C(=O)[O-])C.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)C
(=O)OCC4=CC=CC=C4)C(=O)[O-])C.[Na+]"
},
{
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 { 161, 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 "506.11236653"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}