PC-Compounds ::= {
{
id {
id cid 70447901
},
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
},
element {
s,
na,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 6,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
4,
4,
5,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
19,
19,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
13,
14,
13,
22,
17,
20,
20,
21,
25,
25,
13,
15,
17,
16,
21,
39,
16,
15,
18,
19,
20,
31,
17,
32,
33,
34,
35,
36,
37,
38,
23,
40,
41,
42,
24,
25,
43,
26,
27,
28,
44,
29,
45,
30,
46,
30,
47,
48
},
order {
single,
single,
single,
single,
double,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 4,
bottom 11,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 20,
bottom 14,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 13,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 24,
bottom 25,
below 43,
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
},
conformers {
{
x {
{ 92365, 10, -4 },
{ 47153, 10, -4 },
{ 91854, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 88764, 10, -4 },
{ 105236, 10, -4 },
{ 53442, 10, -4 },
{ 44545, 10, -4 },
{ 61266, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 92365, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 10, -4 },
{ 5605, 10, -3 },
{ 91514, 10, -4 },
{ 48994, 10, -4 },
{ 39329, 10, -4 },
{ 51602, 10, -4 },
{ 36721, 10, -4 },
{ 32273, 10, -4 },
{ 27056, 10, -4 },
{ 22608, 10, -4 },
{ 2, 10, 0 },
{ 87981, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 67332, 10, -4 },
{ 94614, 10, -4 },
{ 96884, 10, -4 },
{ 88414, 10, -4 },
{ 44619, 10, -4 },
{ 41096, 10, -4 },
{ 3389, 10, -3 },
{ 2544, 10, -3 },
{ 18233, 10, -4 },
{ 14008, 10, -4 }
},
y {
{ 3843, 10, -4 },
{ 3879, 10, -3 },
{ -3879, 10, -3 },
{ 10752, 10, -4 },
{ -16374, 10, -4 },
{ -2928, 10, -3 },
{ -23927, 10, -4 },
{ -4343, 10, -4 },
{ 29136, 10, -4 },
{ 24619, 10, -4 },
{ -9247, 10, -4 },
{ 788, 10, -3 },
{ 753, 10, -4 },
{ -4247, 10, -4 },
{ -12338, 10, -4 },
{ 794, 10, -4 },
{ -9289, 10, -4 },
{ 163, 10, -3 },
{ -10125, 10, -4 },
{ -21848, 10, -4 },
{ 5311, 10, -4 },
{ 15752, 10, -4 },
{ 12397, 10, -4 },
{ 9828, 10, -4 },
{ 22051, 10, -4 },
{ 175, 10, -4 },
{ 16914, 10, -4 },
{ -2394, 10, -4 },
{ 14346, 10, -4 },
{ 4692, 10, -4 },
{ -16722, 10, -4 },
{ -1573, 10, -4 },
{ -3386, 10, -4 },
{ 5275, 10, -4 },
{ 6646, 10, -4 },
{ -15141, 10, -4 },
{ -1377, 10, -3 },
{ -5109, 10, -4 },
{ 13865, 10, -4 },
{ 10383, 10, -4 },
{ 18852, 10, -4 },
{ 21122, 10, -4 },
{ 1679, 10, -3 },
{ -4219, 10, -4 },
{ 229, 10, -2 },
{ -8379, 10, -4 },
{ 18739, 10, -4 },
{ 3099, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
16,
23,
24,
24,
26,
27,
28,
29
},
aid2 {
4,
20,
12,
21,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 695, 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 1
},
{
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 4
},
{
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 '00000371E07B38304000000000000000000000005801600000003000
00000580000000010000001E04100000000D28C1D806320883C00408880221D218000200006000
100888818800880A603EA8953195200026F601B8880798C8E08E80000000000000000000000000
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 "disodium;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-
5-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "disodium;(2S,6R)-6-[(2-carboxylato-1-oxo-2-phenylethyl)ami
no]-5-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyla
te"
},
{
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 "disodium;(2S,6R)-6-[(2-carboxylato-2-phenyla
cetyl)amino]-5-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[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 "disodium;(2S,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-5
-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "disodium;(2S,6R)-5-methoxy-3,3-dimethyl-6-[(3-oxidanidyl-3
-oxidanylidene-2-phenyl-propanoyl)amino]-7-oxidanylidene-4-thia-1-azabicyclo[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 "disodium;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-
7-keto-5-methoxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20N2O7S.2Na/c1-17(2)12(16(25)26)20-14(22)11(1
8(20,27-3)28-17)19-13(21)10(15(23)24)9-7-5-4-6-8-9;;/h4-8,10-12H,1-3H3,(H,19,2
1)(H,23,24)(H,25,26);;/q;2*+1/p-2/t10?,11-,12+,18?;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QYIYKQGZEXQJJF-YRLSOKKLSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.06301065"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N2Na2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.4"
},
{
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(=O)C(C2(S1)OC)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O
)[O-])C.[Na+].[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](N2C(=O)[C@H](C2(S1)OC)NC(=O)C(C3=CC=CC=C3)C(=O)
[O-])C(=O)[O-])C.[Na+].[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 { 164, 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 "452.06301065"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}