PC-Compounds ::= {
{
id {
id cid 57214080
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
11,
13,
17,
35,
16,
17,
18,
21,
39,
21,
10,
13,
16,
14,
18,
34,
11,
12,
17,
12,
15,
27,
28,
14,
29,
16,
30,
31,
32,
33,
19,
20,
21,
36,
22,
23,
24,
37,
25,
38,
26,
40,
26,
41,
42
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 12,
bottom 11,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 8,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 13,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 21,
below 36,
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
},
conformers {
{
x {
{ 63854, 10, -4 },
{ 51809, 10, -4 },
{ 32261, 10, -4 },
{ 41628, 10, -4 },
{ 55204, 10, -4 },
{ 26191, 10, -4 },
{ 25249, 10, -4 },
{ 50764, 10, -4 },
{ 39756, 10, -4 },
{ 58854, 10, -4 },
{ 66944, 10, -4 },
{ 67992, 10, -4 },
{ 53854, 10, -4 },
{ 44277, 10, -4 },
{ 75034, 10, -4 },
{ 41161, 10, -4 },
{ 50764, 10, -4 },
{ 45219, 10, -4 },
{ 40698, 10, -4 },
{ 46161, 10, -4 },
{ 30712, 10, -4 },
{ 4164, 10, -3 },
{ 56146, 10, -4 },
{ 47103, 10, -4 },
{ 6161, 10, -3 },
{ 57088, 10, -4 },
{ 66492, 10, -4 },
{ 74177, 10, -4 },
{ 55201, 10, -4 },
{ 38096, 10, -4 },
{ 78678, 10, -4 },
{ 8005, 10, -3 },
{ 7139, 10, -3 },
{ 33565, 10, -4 },
{ 46793, 10, -4 },
{ 46888, 10, -4 },
{ 35449, 10, -4 },
{ 5895, 10, -3 },
{ 2, 10, 0 },
{ 443, 10, -2 },
{ 67801, 10, -4 },
{ 60476, 10, -4 }
},
y {
{ -10092, 10, -4 },
{ -41304, 10, -4 },
{ -21084, 10, -4 },
{ -27291, 10, -4 },
{ 9814, 10, -4 },
{ 28741, 10, -4 },
{ 11446, 10, -4 },
{ -19603, 10, -4 },
{ 1983, 10, -4 },
{ -2548, 10, -3 },
{ -19603, 10, -4 },
{ -29552, 10, -4 },
{ -10092, 10, -4 },
{ -6937, 10, -4 },
{ -13725, 10, -4 },
{ -16526, 10, -4 },
{ -31358, 10, -4 },
{ 10358, 10, -4 },
{ 19277, 10, -4 },
{ 27653, 10, -4 },
{ 19821, 10, -4 },
{ 36572, 10, -4 },
{ 27109, 10, -4 },
{ 44948, 10, -4 },
{ 35484, 10, -4 },
{ 44404, 10, -4 },
{ -35568, 10, -4 },
{ -29984, 10, -4 },
{ -1699, 10, -4 },
{ -7417, 10, -4 },
{ -18741, 10, -4 },
{ -1008, 10, -3 },
{ -8709, 10, -4 },
{ 232, 10, -3 },
{ -44948, 10, -4 },
{ 1894, 10, -3 },
{ 3691, 10, -3 },
{ 21579, 10, -4 },
{ 29078, 10, -4 },
{ 50478, 10, -4 },
{ 35147, 10, -4 },
{ 49597, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
14,
19,
20,
20,
22,
23,
24,
25
},
aid2 {
17,
15,
29,
9,
21,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 707, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000018005801600000003C40
00000580000000010000001E04100800000DA8C5D804B20883C00208880221D218000200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
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 "(2R,4R,6R,7R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-4-methy
l-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-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 "2021.05.07"
},
value sval "(2R,4R,6R,7R)-7-[(2-carboxy-1-oxo-2-phenylethyl)amino]-4-m
ethyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid"
},
{
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 "(2R,4R,6R,7R)-7-[(2-carboxy-2-
phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]
octane-2-carboxylic acid"
},
{
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 "(2R,4R,6R,7R)-7-[(2-carboxy-2-phenylacetyl)amino]-4-methyl
-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid"
},
{
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 "(2R,4R,6R,7R)-4-methyl-8-oxidanylidene-7-[(3-oxidanyl-3-ox
idanylidene-2-phenyl-propanoyl)amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2
-carboxylic acid"
},
{
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 "(2R,4R,6R,7R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-8-keto-
4-methyl-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16N2O6S/c1-16-7-17(16,15(24)25)19-12(21)10(13
(19)26-16)18-11(20)9(14(22)23)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,18,20)(H,
22,23)(H,24,25)/t9?,10-,13-,16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IQWMGGZYJXVPML-DNJNLZKHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.07290741"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC1(N3C(S2)C(C3=O)NC(=O)C(C4=CC=CC=C4)C(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12C[C@@]1(N3[C@H](S2)[C@@H](C3=O)NC(=O)C(C4=CC=CC=C4
)C(=O)O)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 "2021.05.07"
},
value fval { 149, 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 "376.07290741"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}