PC-Compounds ::= {
{
id {
id cid 656676
},
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,
67,
68,
69
},
element {
s,
s,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
},
{
aid 8,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
7,
8,
9,
10,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
29,
29,
31,
31,
31,
32,
32,
32,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
5,
6,
18,
19,
25,
26,
22,
28,
28,
30,
33,
33,
34,
19,
20,
22,
25,
27,
30,
29,
34,
61,
35,
63,
64,
20,
23,
24,
21,
42,
28,
43,
22,
44,
45,
46,
47,
48,
49,
50,
51,
29,
52,
27,
31,
32,
33,
53,
30,
54,
55,
56,
57,
58,
59,
60,
35,
36,
62,
37,
38,
39,
65,
40,
66,
41,
67,
41,
68,
69
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
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,
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 19,
above 1,
top 14,
bottom 21,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 28,
bottom 18,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 15,
bottom 29,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 15,
top 33,
bottom 26,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 16,
top 25,
bottom 30,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 17,
top 34,
bottom 36,
below 62,
parity clockwise,
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,
67,
68,
69
},
conformers {
{
x {
{ 52503, 10, -4 },
{ 78357, 10, -4 },
{ 51992, 10, -4 },
{ 77846, 10, -4 },
{ 49413, 10, -4 },
{ 60593, 10, -4 },
{ 25853, 10, -4 },
{ 48902, 10, -4 },
{ 65375, 10, -4 },
{ 51707, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 39434, 10, -4 },
{ 42993, 10, -4 },
{ 68846, 10, -4 },
{ 51707, 10, -4 },
{ 37594, 10, -4 },
{ 58381, 10, -4 },
{ 42993, 10, -4 },
{ 52503, 10, -4 },
{ 3291, 10, -3 },
{ 3291, 10, -3 },
{ 66471, 10, -4 },
{ 66471, 10, -4 },
{ 68846, 10, -4 },
{ 84235, 10, -4 },
{ 78357, 10, -4 },
{ 55593, 10, -4 },
{ 58763, 10, -4 },
{ 58763, 10, -4 },
{ 92325, 10, -4 },
{ 92325, 10, -4 },
{ 81447, 10, -4 },
{ 42042, 10, -4 },
{ 34986, 10, -4 },
{ 25321, 10, -4 },
{ 22713, 10, -4 },
{ 18265, 10, -4 },
{ 13048, 10, -4 },
{ 86, 10, -2 },
{ 5992, 10, -4 },
{ 4168, 10, -3 },
{ 48119, 10, -4 },
{ 32927, 10, -4 },
{ 2671, 10, -3 },
{ 62827, 10, -4 },
{ 71487, 10, -4 },
{ 70116, 10, -4 },
{ 70116, 10, -4 },
{ 71487, 10, -4 },
{ 62827, 10, -4 },
{ 67534, 10, -4 },
{ 73973, 10, -4 },
{ 61154, 10, -4 },
{ 95969, 10, -4 },
{ 97341, 10, -4 },
{ 8868, 10, -3 },
{ 8868, 10, -3 },
{ 97341, 10, -4 },
{ 95969, 10, -4 },
{ 53324, 10, -4 },
{ 30611, 10, -4 },
{ 33219, 10, -4 },
{ 43586, 10, -4 },
{ 27088, 10, -4 },
{ 19882, 10, -4 },
{ 11432, 10, -4 },
{ 4225, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 42633, 10, -4 },
{ 1148, 10, -2 },
{ 0, 10, 0 },
{ 72167, 10, -4 },
{ 52143, 10, -4 },
{ 48511, 10, -4 },
{ 22416, 10, -4 },
{ 9511, 10, -4 },
{ 14863, 10, -4 },
{ 94583, 10, -4 },
{ 81678, 10, -4 },
{ 8703, 10, -3 },
{ 106615, 10, -4 },
{ 29543, 10, -4 },
{ 10171, 10, -3 },
{ 118837, 10, -4 },
{ 133008, 10, -4 },
{ 34543, 10, -4 },
{ 39543, 10, -4 },
{ 26453, 10, -4 },
{ 39584, 10, -4 },
{ 29501, 10, -4 },
{ 28665, 10, -4 },
{ 40421, 10, -4 },
{ 11171, 10, -3 },
{ 10671, 10, -3 },
{ 9862, 10, -3 },
{ 16942, 10, -4 },
{ 111751, 10, -4 },
{ 101668, 10, -4 },
{ 112588, 10, -4 },
{ 100832, 10, -4 },
{ 89109, 10, -4 },
{ 116269, 10, -4 },
{ 123354, 10, -4 },
{ 120786, 10, -4 },
{ 111132, 10, -4 },
{ 127871, 10, -4 },
{ 108564, 10, -4 },
{ 125303, 10, -4 },
{ 115649, 10, -4 },
{ 47941, 10, -4 },
{ 22069, 10, -4 },
{ 45784, 10, -4 },
{ 39593, 10, -4 },
{ 23649, 10, -4 },
{ 25021, 10, -4 },
{ 33681, 10, -4 },
{ 35405, 10, -4 },
{ 44065, 10, -4 },
{ 45437, 10, -4 },
{ 120108, 10, -4 },
{ 94236, 10, -4 },
{ 117472, 10, -4 },
{ 107572, 10, -4 },
{ 116232, 10, -4 },
{ 117604, 10, -4 },
{ 95816, 10, -4 },
{ 97188, 10, -4 },
{ 105848, 10, -4 },
{ 124822, 10, -4 },
{ 127747, 10, -4 },
{ 137401, 10, -4 },
{ 1346, 10, -2 },
{ 106739, 10, -4 },
{ 133857, 10, -4 },
{ 102578, 10, -4 },
{ 129696, 10, -4 },
{ 114057, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
25,
27,
29,
35,
36,
36,
37,
38,
39,
40
},
aid2 {
42,
28,
52,
33,
16,
17,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 997, 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 11
},
{
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 3
},
{
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 '00000371E07BBC3060000000000000000000000058B162C000003000
0000058B000000010000001E04100000000C28C5D804B20883C0000A880221D21870CA00006000
100888818804880A603AA09531942000649600B888071888808E00000000000000000000000000
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,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino
]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R)-3
,3-dimethyl-4,4,7-trioxo-4lambda6-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,5R,6R)-6-[[(2R)-2-amino-1-oxo-2-phenylethyl]a
mino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5
R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbox
ylate"
},
{
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,5R,6R)-6-[[(2R)-2
-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept
ane-2-carboxylate;(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-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,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]
-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R)-3,
3-dimethyl-4,4,7-trioxo-4lambda6-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,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]am
ino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyl
ate;(2S,5R)-3,3-dimethyl-4,4,7-tris(oxidanylidene)-4lambda6-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,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino
]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R)-
4,4,7-triketo-3,3-dimethyl-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxyl
ate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H19N3O4S.C8H11NO5S.2Na/c1-16(2)11(15(22)23)19-
13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)
15(8,13)14;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,
12);;/q;;2*+1/p-2/t9-,10-,11+,14-;5-,6+;;/m11../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CVMHBXYXKYUCML-UBWQYZJSSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.10930939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N4Na2O9S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.6"
},
{
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=CC=C3)N)C(=O)[O-])C.CC1(
C(N2C(S1(=O)=O)CC2=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](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3
)N)C(=O)[O-])C.CC1([C@@H](N2[C@H](S1(=O)=O)CC2=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 { 244, 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 "626.10930939"
}
},
count {
heavy-atom 41,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}