PC-Compounds ::= {
{
id {
id cid 6087
},
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
},
element {
s,
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,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
10,
11,
14,
17,
37,
17,
18,
20,
25,
21,
26,
10,
12,
14,
13,
18,
36,
13,
27,
12,
15,
16,
17,
28,
14,
29,
30,
31,
32,
33,
34,
35,
19,
20,
21,
22,
23,
24,
38,
24,
39,
40,
41,
42,
43,
44,
45,
46
},
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 17,
bottom 11,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 10,
bottom 14,
below 29,
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
},
conformers {
{
x {
{ 85308, 10, -4 },
{ 58658, 10, -4 },
{ 81707, 10, -4 },
{ 9818, 10, -3 },
{ 46386, 10, -4 },
{ 5421, 10, -3 },
{ 29665, 10, -4 },
{ 75798, 10, -4 },
{ 58658, 10, -4 },
{ 75798, 10, -4 },
{ 91186, 10, -4 },
{ 85308, 10, -4 },
{ 65715, 10, -4 },
{ 65715, 10, -4 },
{ 99276, 10, -4 },
{ 99276, 10, -4 },
{ 88398, 10, -4 },
{ 48994, 10, -4 },
{ 41937, 10, -4 },
{ 44545, 10, -4 },
{ 32273, 10, -4 },
{ 37489, 10, -4 },
{ 25216, 10, -4 },
{ 27824, 10, -4 },
{ 56818, 10, -4 },
{ 2, 10, 0 },
{ 74485, 10, -4 },
{ 80924, 10, -4 },
{ 68105, 10, -4 },
{ 10292, 10, -3 },
{ 104292, 10, -4 },
{ 95632, 10, -4 },
{ 95632, 10, -4 },
{ 104292, 10, -4 },
{ 10292, 10, -3 },
{ 60275, 10, -4 },
{ 83623, 10, -4 },
{ 39106, 10, -4 },
{ 19224, 10, -4 },
{ 23449, 10, -4 },
{ 62803, 10, -4 },
{ 58435, 10, -4 },
{ 50832, 10, -4 },
{ 18408, 10, -4 },
{ 14008, 10, -4 },
{ 21592, 10, -4 }
},
y {
{ 4294, 10, -4 },
{ -15923, 10, -4 },
{ -28828, 10, -4 },
{ -23476, 10, -4 },
{ -3891, 10, -4 },
{ 25071, 10, -4 },
{ 626, 10, -4 },
{ -8796, 10, -4 },
{ 8331, 10, -4 },
{ 1204, 10, -4 },
{ -3796, 10, -4 },
{ -11886, 10, -4 },
{ 1246, 10, -4 },
{ -8837, 10, -4 },
{ 2082, 10, -4 },
{ -9674, 10, -4 },
{ -21397, 10, -4 },
{ 5763, 10, -4 },
{ 12848, 10, -4 },
{ 22502, 10, -4 },
{ 1028, 10, -3 },
{ 29588, 10, -4 },
{ 17366, 10, -4 },
{ 2702, 10, -3 },
{ 34725, 10, -4 },
{ -1942, 10, -4 },
{ 9602, 10, -4 },
{ -1627, 10, -3 },
{ 6966, 10, -4 },
{ -2934, 10, -4 },
{ 5726, 10, -4 },
{ 7098, 10, -4 },
{ -1469, 10, -3 },
{ -13318, 10, -4 },
{ -4658, 10, -4 },
{ 14317, 10, -4 },
{ -34725, 10, -4 },
{ 35573, 10, -4 },
{ 15773, 10, -4 },
{ 31413, 10, -4 },
{ 33108, 10, -4 },
{ 4071, 10, -3 },
{ 36342, 10, -4 },
{ 405, 10, -3 },
{ -3535, 10, -4 },
{ -7934, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
13,
19,
19,
20,
21,
22,
23
},
aid2 {
27,
17,
9,
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 { 6, 10, 2 }
},
{
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 7
},
{
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 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 '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000C2CC5D806B20E83C00608880221D218008208006420
100888818E0CC80E673EA4B53B94716867F615B8A90798E82C8E00000008000800000000001000
100000000000000000'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-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-
oxo-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)-6-[[(2,6-dimethoxyphenyl)-oxomethyl]amino]-3,3-
dimethyl-7-oxo-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)-6-[(2,6-dimethoxybenzoyl)a
mino]-3,3-dimethyl-7-oxo-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)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-
oxo-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)-6-[(2,6-dimethoxyphenyl)carbonylamino]-3,3-dime
thyl-7-oxidanylidene-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)-6-[(2,6-dimethoxybenzoyl)amino]-7-keto-3,3-dime
thyl-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/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19
)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,
23)/t11-,12+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RJQXTJLFIWVMTO-TYNCELHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "380.10420754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.4"
},
{
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)C3=C(C=CC=C3OC)OC)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 "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)
C(=O)O)C"
},
{
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 { 131, 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 "380.10420754"
}
},
count {
heavy-atom 26,
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
}
}
}