PC-Compounds ::= {
{
id {
id cid 70589863
},
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
},
element {
s,
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,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
9,
10,
12,
16,
37,
16,
17,
8,
9,
12,
11,
17,
36,
10,
13,
16,
11,
25,
14,
15,
12,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
18,
19,
38,
39,
20,
21,
22,
40,
23,
41,
24,
42,
24,
43,
44
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 9,
bottom 12,
below 26,
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
},
conformers {
{
x {
{ 92365, 10, -4 },
{ 65715, 10, -4 },
{ 9941, 10, -3 },
{ 11043, 10, -3 },
{ 53442, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 92365, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 89274, 10, -4 },
{ 106333, 10, -4 },
{ 107855, 10, -4 },
{ 100455, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 39329, 10, -4 },
{ 36721, 10, -4 },
{ 32273, 10, -4 },
{ 27056, 10, -4 },
{ 22608, 10, -4 },
{ 2, 10, 0 },
{ 81542, 10, -4 },
{ 67041, 10, -4 },
{ 83378, 10, -4 },
{ 87359, 10, -4 },
{ 95171, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 106146, 10, -4 },
{ 113815, 10, -4 },
{ 109564, 10, -4 },
{ 67332, 10, -4 },
{ 104425, 10, -4 },
{ 5408, 10, -3 },
{ 46385, 10, -4 },
{ 41096, 10, -4 },
{ 3389, 10, -3 },
{ 2544, 10, -3 },
{ 18233, 10, -4 },
{ 14008, 10, -4 }
},
y {
{ 11288, 10, -4 },
{ -8929, 10, -4 },
{ -20715, 10, -4 },
{ -10072, 10, -4 },
{ 3103, 10, -4 },
{ -1802, 10, -4 },
{ 15325, 10, -4 },
{ -4892, 10, -4 },
{ 8198, 10, -4 },
{ 3198, 10, -4 },
{ 8239, 10, -4 },
{ -1843, 10, -4 },
{ -14403, 10, -4 },
{ 9076, 10, -4 },
{ 442, 10, -4 },
{ -1077, 10, -3 },
{ 12757, 10, -4 },
{ 19842, 10, -4 },
{ 17274, 10, -4 },
{ 762, 10, -3 },
{ 2436, 10, -3 },
{ 5052, 10, -4 },
{ 21791, 10, -4 },
{ 12137, 10, -4 },
{ 16596, 10, -4 },
{ 5873, 10, -4 },
{ -12487, 10, -4 },
{ -20299, 10, -4 },
{ -16319, 10, -4 },
{ 406, 10, -3 },
{ 1272, 10, -3 },
{ 14092, 10, -4 },
{ -5518, 10, -4 },
{ -1267, 10, -4 },
{ 6401, 10, -4 },
{ 2131, 10, -3 },
{ -2436, 10, -3 },
{ 23388, 10, -4 },
{ 25467, 10, -4 },
{ 3227, 10, -4 },
{ 30345, 10, -4 },
{ -934, 10, -4 },
{ 26184, 10, -4 },
{ 10545, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
19,
19,
20,
21,
22,
23
},
aid2 {
13,
25,
7,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 573, 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 5
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000CA8C5D804B20883C00208880221D218000200006000
100888818800880A603AA09531946000249600B888071888808E80000000000000000000000000
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)-2,3,3-trimethyl-7-oxo-6-[(2-phenylacetyl)amino]
-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-2,3,3-trimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)a
mino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-2,3,3-trimethyl-7-oxo-6-[(
2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-2,3,3-trimethyl-7-oxo-6-[(2-phenylacetyl)amino]
-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-2,3,3-trimethyl-7-oxidanylidene-6-(2-phenyletha
noylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-7-keto-2,3,3-trimethyl-6-[(2-phenylacetyl)amino
]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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/C17H20N2O4S/c1-16(2)17(3,15(22)23)19-13(21)12(14(
19)24-16)18-11(20)9-10-7-5-4-6-8-10/h4-8,12,14H,9H2,1-3H3,(H,18,20)(H,22,23)/t
12-,14-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QMWPAQMGEQSIQQ-MRRJBJDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "348.11437830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "348.4"
},
{
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)CC3=CC=CC=C3)(C)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]1(C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C)C(=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 { 112, 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 "348.11437830"
}
},
count {
heavy-atom 24,
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
}
}
}