PC-Compounds ::= {
{
id {
id cid 56642849
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
23,
24,
24,
25,
26,
26,
27,
28,
30,
30,
30
},
aid2 {
16,
20,
28,
29,
18,
22,
40,
22,
23,
13,
30,
31,
46,
31,
47,
48,
16,
18,
19,
17,
23,
36,
25,
27,
29,
29,
44,
45,
17,
32,
18,
33,
21,
22,
21,
34,
35,
24,
25,
26,
37,
27,
38,
39,
28,
41,
31,
42,
43
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 11,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 16,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop -1,
lbottom 7,
right 25,
rtop 23,
rbottom 27,
parity same,
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
},
conformers {
{
x {
{ 3135, 10, -3 },
{ 99692, 10, -4 },
{ 5715, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 69422, 10, -4 },
{ 78319, 10, -4 },
{ 8016, 10, -3 },
{ 92432, 10, -4 },
{ 54777, 10, -4 },
{ 4001, 10, -3 },
{ 5715, 10, -3 },
{ 71263, 10, -4 },
{ 87138, 10, -4 },
{ 103433, 10, -4 },
{ 4001, 10, -3 },
{ 50093, 10, -4 },
{ 50093, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 66814, 10, -4 },
{ 1403, 10, -3 },
{ 73871, 10, -4 },
{ 5369, 10, -4 },
{ 83535, 10, -4 },
{ 91294, 10, -4 },
{ 97123, 10, -4 },
{ 75711, 10, -4 },
{ 82768, 10, -4 },
{ 42194, 10, -4 },
{ 47703, 10, -4 },
{ 16584, 10, -4 },
{ 20569, 10, -4 },
{ 55533, 10, -4 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 90957, 10, -4 },
{ 70098, 10, -4 },
{ 72145, 10, -4 },
{ 109554, 10, -4 },
{ 101223, 10, -4 },
{ 84535, 10, -4 },
{ 60146, 10, -4 },
{ 49408, 10, -4 }
},
y {
{ 5417, 10, -3 },
{ 49214, 10, -4 },
{ 76297, 10, -4 },
{ 8917, 10, -3 },
{ 8917, 10, -3 },
{ 64266, 10, -4 },
{ 30786, 10, -4 },
{ 4393, 10, -4 },
{ 16615, 10, -4 },
{ 115386, 10, -4 },
{ 6917, 10, -3 },
{ 52043, 10, -4 },
{ 37872, 10, -4 },
{ 59423, 10, -4 },
{ 66637, 10, -4 },
{ 5917, 10, -3 },
{ 59129, 10, -4 },
{ 69212, 10, -4 },
{ 7417, 10, -3 },
{ 5917, 10, -3 },
{ 6917, 10, -3 },
{ 8417, 10, -3 },
{ 54612, 10, -4 },
{ 7417, 10, -3 },
{ 47526, 10, -4 },
{ 6917, 10, -3 },
{ 50094, 10, -4 },
{ 43785, 10, -4 },
{ 58879, 10, -4 },
{ 21133, 10, -4 },
{ 14047, 10, -4 },
{ 50955, 10, -4 },
{ 53408, 10, -4 },
{ 60247, 10, -4 },
{ 53344, 10, -4 },
{ 46058, 10, -4 },
{ 8037, 10, -3 },
{ 7227, 10, -3 },
{ 6297, 10, -3 },
{ 9537, 10, -3 },
{ 37594, 10, -4 },
{ 23764, 10, -4 },
{ 16061, 10, -4 },
{ 65655, 10, -4 },
{ 7243, 10, -3 },
{ 0, 10, 0 },
{ 118486, 10, -4 },
{ 118486, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic
},
aid1 {
2,
2,
14,
14,
16,
17,
27
},
aid2 {
28,
29,
27,
29,
32,
12,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 861, 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 13
},
{
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 5
},
{
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 8
},
{
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 '00000371E07BBC006000000000000000000000005801600000002000
00000000100000018000001E04140800000C28E5D606A19913D81208AC0325F27C0200F0A9610A
39080895F820588B649820C421141000001602B191200000000000000000000000000000000000
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 "(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethoxy
imino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox
ylic acid;hydrate"
},
{
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)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(carboxymethoxy
imino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2
-carboxylic acid;hydrate"
},
{
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)-7-[[(2E)-2-(2-amino-1,3-thiaz
ol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicy
clo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate"
},
{
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)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxyme
thoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2
-carboxylic acid;hydrate"
},
{
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)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydrox
y-2-oxoethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabic
yclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate"
},
{
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)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethylo
ximino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic acid;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11
(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,
(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9+;/t10-,14-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HPRLWADTNARROR-AAUIGXPGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.05185486"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17N5O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=
O)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=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/C3=CSC(
=N3)N)SC1)C(=O)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 { 239, 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 "471.05185486"
}
},
count {
heavy-atom 31,
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 2,
tautomers -1
}
}
}