PC-Compounds ::= {
{
id {
id cid 6436140
},
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,
n,
n,
n,
n,
c,
c,
c,
c,
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
},
charge {
{
aid 7,
value -1
},
{
aid 9,
value -1
},
{
aid 13,
value 1
},
{
aid 14,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
21,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
15,
19,
26,
34,
17,
22,
45,
21,
22,
13,
13,
14,
14,
15,
17,
18,
16,
21,
38,
29,
35,
16,
36,
17,
37,
20,
22,
20,
39,
40,
23,
24,
25,
41,
26,
42,
43,
27,
44,
28,
29,
30,
31,
46,
32,
33,
47,
34,
49,
35,
48,
35,
50,
51
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 11,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 15,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 23,
ltop 20,
lbottom 41,
right 25,
rtop 44,
rbottom 27,
parity opposite,
type planar
}
},
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 {
{ 89282, 10, -4 },
{ 14507, 10, -3 },
{ 115082, 10, -4 },
{ 97942, 10, -4 },
{ 127354, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 115082, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 108025, 10, -4 },
{ 108025, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 124746, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 131803, 10, -4 },
{ 63301, 10, -4 },
{ 141467, 10, -4 },
{ 54641, 10, -4 },
{ 149226, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 157624, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 155055, 10, -4 },
{ 3732, 10, -3 },
{ 100125, 10, -4 },
{ 105635, 10, -4 },
{ 113465, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 71962, 10, -4 },
{ 126717, 10, -4 },
{ 134411, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 148889, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 163407, 10, -4 },
{ 45981, 10, -4 },
{ 158967, 10, -4 }
},
y {
{ -17307, 10, -4 },
{ -12055, 10, -4 },
{ 482, 10, -3 },
{ 17693, 10, -4 },
{ -7212, 10, -4 },
{ 17693, 10, -4 },
{ -17307, 10, -4 },
{ -17307, 10, -4 },
{ 27693, 10, -4 },
{ 12693, 10, -4 },
{ -2307, 10, -4 },
{ -19434, 10, -4 },
{ -12307, 10, -4 },
{ 17693, 10, -4 },
{ -12307, 10, -4 },
{ -12349, 10, -4 },
{ -2266, 10, -4 },
{ 2693, 10, -4 },
{ -12307, 10, -4 },
{ -2307, 10, -4 },
{ -16866, 10, -4 },
{ 12693, 10, -4 },
{ 2693, 10, -4 },
{ -23952, 10, -4 },
{ -2307, 10, -4 },
{ -21383, 10, -4 },
{ 2693, 10, -4 },
{ -27693, 10, -4 },
{ -2307, 10, -4 },
{ 12693, 10, -4 },
{ -22263, 10, -4 },
{ 2693, 10, -4 },
{ 17693, 10, -4 },
{ -12599, 10, -4 },
{ 12693, 10, -4 },
{ -20522, 10, -4 },
{ -1807, 10, -3 },
{ -2542, 10, -3 },
{ -11231, 10, -4 },
{ -18134, 10, -4 },
{ 8893, 10, -4 },
{ -27498, 10, -4 },
{ -29576, 10, -4 },
{ -8507, 10, -4 },
{ 23893, 10, -4 },
{ -33883, 10, -4 },
{ 15793, 10, -4 },
{ -407, 10, -4 },
{ -24497, 10, -4 },
{ 23893, 10, -4 },
{ -7789, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
15,
16,
26,
27,
27,
28,
29,
30,
31,
32,
33
},
aid2 {
26,
34,
36,
12,
28,
29,
30,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 991, 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 10
},
{
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 6
},
{
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 '00000371E07BBC006000000000000000000000005801200000003040
0000000010000001C000001E04140800000C28C5D804B0C983D042088D0225D25B00830080600A
106888998864CA0A643AA0D5F1943000609600B8D9071888000E08000000040200001000000008
040000000000000000'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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[2-(2-
thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(1-o
xo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyli
c 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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)e
thenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2
-ene-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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-t
hiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxidanylide
ne-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic 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 "(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)vinyl]-8-keto-7-[[2-(2
-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)
23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,
17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHNIIDJCEODSHA-OQRUQETBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "516.04095583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H16N4O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C=CC4=C(C=C(C
=C4)[N+](=O)[O-])[N+](=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 "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)/C=C
/C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=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 { 232, 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 "516.04095583"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}