PC-Compounds ::= {
{
id {
id cid 44159359
},
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
},
element {
s,
s,
o,
o,
o,
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,
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,
2,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
15,
16,
9,
10,
11,
12,
19,
22,
43,
22,
23,
26,
48,
26,
50,
51,
15,
17,
19,
18,
23,
41,
18,
32,
17,
20,
21,
22,
33,
19,
34,
35,
36,
37,
38,
39,
40,
24,
25,
26,
42,
27,
28,
29,
44,
30,
45,
31,
46,
31,
47,
49
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 13,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 22,
bottom 16,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 15,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 25,
bottom 26,
below 42,
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
},
conformers {
{
x {
{ 78357, 10, -4 },
{ 4867, 10, -3 },
{ 51707, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 39434, 10, -4 },
{ 30537, 10, -4 },
{ 47258, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 4367, 10, -3 },
{ 5367, 10, -3 },
{ 68846, 10, -4 },
{ 51707, 10, -4 },
{ 68846, 10, -4 },
{ 84235, 10, -4 },
{ 78357, 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 },
{ 37594, 10, -4 },
{ 18265, 10, -4 },
{ 22713, 10, -4 },
{ 86, 10, -2 },
{ 13048, 10, -4 },
{ 5992, 10, -4 },
{ 67534, 10, -4 },
{ 73973, 10, -4 },
{ 53033, 10, -4 },
{ 95969, 10, -4 },
{ 97341, 10, -4 },
{ 8868, 10, -3 },
{ 8868, 10, -3 },
{ 97341, 10, -4 },
{ 95969, 10, -4 },
{ 53324, 10, -4 },
{ 40978, 10, -4 },
{ 76671, 10, -4 },
{ 19882, 10, -4 },
{ 27088, 10, -4 },
{ 4225, 10, -4 },
{ 11432, 10, -4 },
{ 32154, 10, -4 },
{ 0, 10, 0 },
{ 627, 10, -2 },
{ 34641, 10, -4 }
},
y {
{ 76355, 10, -4 },
{ 866, 10, -3 },
{ 56138, 10, -4 },
{ 43233, 10, -4 },
{ 48585, 10, -4 },
{ 6817, 10, -3 },
{ 101649, 10, -4 },
{ 97131, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 63265, 10, -4 },
{ 80392, 10, -4 },
{ 73265, 10, -4 },
{ 68265, 10, -4 },
{ 60175, 10, -4 },
{ 73306, 10, -4 },
{ 63223, 10, -4 },
{ 74143, 10, -4 },
{ 62387, 10, -4 },
{ 50664, 10, -4 },
{ 77824, 10, -4 },
{ 84909, 10, -4 },
{ 82341, 10, -4 },
{ 94563, 10, -4 },
{ 89426, 10, -4 },
{ 72687, 10, -4 },
{ 86858, 10, -4 },
{ 70118, 10, -4 },
{ 77204, 10, -4 },
{ 81663, 10, -4 },
{ 5579, 10, -3 },
{ 7094, 10, -3 },
{ 69127, 10, -4 },
{ 77787, 10, -4 },
{ 79158, 10, -4 },
{ 57371, 10, -4 },
{ 58743, 10, -4 },
{ 67403, 10, -4 },
{ 86377, 10, -4 },
{ 86501, 10, -4 },
{ 37336, 10, -4 },
{ 95412, 10, -4 },
{ 68294, 10, -4 },
{ 91251, 10, -4 },
{ 64133, 10, -4 },
{ 107634, 10, -4 },
{ 75612, 10, -4 },
{ 1056, 10, -3 },
{ 676, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
18,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
32,
22,
14,
26,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 727, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B3C006000000000000000000000005801600000003000
00000580000000010000001E04100800000D28C5D804B20883C00288880221D218300200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimeth
yl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-di
methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(2-carboxy-2-phenylacet
yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic
acid;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethy
l-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-o
xidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-car
boxylic acid;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3,3
-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H18N2O6S.H2O4S/c1-17(2)11(16(24)25)19-13(21)10
(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;1-5(2,3)4/h3-7,9-11,14H,1-2H3,(
H,18,20)(H,22,23)(H,24,25);(H2,1,2,3,4)/t9?,10-,11+,14-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SYNFPZZWIOLYGK-GJUCOGTPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.05593719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N2O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.OS
(=O)(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O
)O)C(=O)O)C.OS(=O)(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 232, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.05593719"
}
},
count {
heavy-atom 31,
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
}
}
}