PC-Compounds ::= {
{
id {
id cid 70634834
},
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,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
2,
9,
10,
13,
16,
35,
16,
17,
9,
11,
13,
12,
17,
34,
12,
25,
11,
14,
15,
16,
26,
13,
27,
28,
29,
30,
31,
32,
33,
18,
19,
36,
37,
20,
21,
22,
38,
23,
39,
24,
40,
24,
41,
42
},
order {
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 9,
bottom 10,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 16,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 9,
bottom 13,
below 27,
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 {
{ 92365, 10, -4 },
{ 95455, 10, -4 },
{ 65715, 10, -4 },
{ 88764, 10, -4 },
{ 105236, 10, -4 },
{ 53442, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 92365, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 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 },
{ 87981, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 67332, 10, -4 },
{ 90679, 10, -4 },
{ 5408, 10, -3 },
{ 46385, 10, -4 },
{ 41096, 10, -4 },
{ 3389, 10, -3 },
{ 2544, 10, -3 },
{ 18233, 10, -4 },
{ 14008, 10, -4 }
},
y {
{ 12974, 10, -4 },
{ 22484, 10, -4 },
{ -7243, 10, -4 },
{ -20149, 10, -4 },
{ -14796, 10, -4 },
{ 4788, 10, -4 },
{ -116, 10, -4 },
{ 17011, 10, -4 },
{ 9884, 10, -4 },
{ 4884, 10, -4 },
{ -3207, 10, -4 },
{ 9925, 10, -4 },
{ -158, 10, -4 },
{ 10762, 10, -4 },
{ -994, 10, -4 },
{ -12717, 10, -4 },
{ 14442, 10, -4 },
{ 21528, 10, -4 },
{ 1896, 10, -3 },
{ 9306, 10, -4 },
{ 26045, 10, -4 },
{ 6737, 10, -4 },
{ 23477, 10, -4 },
{ 13823, 10, -4 },
{ 18282, 10, -4 },
{ -7591, 10, -4 },
{ 7558, 10, -4 },
{ 5746, 10, -4 },
{ 14406, 10, -4 },
{ 15777, 10, -4 },
{ -601, 10, -3 },
{ -4639, 10, -4 },
{ 4022, 10, -4 },
{ 22996, 10, -4 },
{ -26045, 10, -4 },
{ 25074, 10, -4 },
{ 27152, 10, -4 },
{ 4913, 10, -4 },
{ 32031, 10, -4 },
{ 752, 10, -4 },
{ 2787, 10, -3 },
{ 1223, 10, -3 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
9,
11,
12,
19,
19,
20,
21,
22,
23
},
aid2 {
10,
25,
16,
8,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 599, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000C28C5D804B20883C0020A880221D218404A00006000
100888818800880A603AA09531946000249600B888071888808E00000000000000000000000000
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 "(2S,5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4
lambda4-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 "2021.05.07"
},
value sval "(2S,5R)-3,3-dimethyl-4,7-dioxo-6-[(1-oxo-2-phenylethyl)ami
no]-4lambda4-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 "2021.05.07"
},
value sval "(2S,5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenyla
cetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli
c 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 "(2S,5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4
lambda4-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 "2021.05.07"
},
value sval "(2S,5R)-3,3-dimethyl-4,7-bis(oxidanylidene)-6-(2-phenyleth
anoylamino)-4lambda4-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 "2021.05.07"
},
value sval "(2S,5R)-4,7-diketo-3,3-dimethyl-6-[(2-phenylacetyl)amino]-
4lambda4-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 "2021.05.07"
},
value sval "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18
)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
/t11?,12-,14+,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCZNNHHXCFARDY-OGNJPFLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "350.09364285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
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=O)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C"
},
{
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=O)C(C2=O)NC(=O)CC3=CC=CC=C3)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 "2021.05.07"
},
value fval { 123, 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 "350.09364285"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}