PC-Compounds ::= {
{
id {
id cid 59265665
},
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
},
element {
s,
s,
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
},
charge {
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
20,
21,
21,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
13,
17,
25,
26,
15,
20,
19,
19,
10,
27,
13,
15,
16,
14,
20,
31,
22,
24,
26,
26,
40,
41,
14,
29,
15,
30,
18,
19,
18,
32,
33,
21,
22,
23,
34,
24,
35,
36,
25,
37,
28,
38,
39,
42,
43,
44
},
order {
single,
single,
single,
single,
double,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 8,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 13,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop -1,
lbottom 7,
right 22,
rtop 24,
rbottom 20,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 111754, 10, -4 },
{ 7178, 10, -3 },
{ 84053, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 76229, 10, -4 },
{ 54641, 10, -4 },
{ 7178, 10, -3 },
{ 85893, 10, -4 },
{ 105924, 10, -4 },
{ 123651, 10, -4 },
{ 54641, 10, -4 },
{ 64724, 10, -4 },
{ 64724, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 81445, 10, -4 },
{ 2866, 10, -3 },
{ 88501, 10, -4 },
{ 2, 10, 0 },
{ 98166, 10, -4 },
{ 101769, 10, -4 },
{ 114322, 10, -4 },
{ 73621, 10, -4 },
{ 80677, 10, -4 },
{ 56824, 10, -4 },
{ 62334, 10, -4 },
{ 70163, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2, 10, 0 },
{ 98403, 10, -4 },
{ 68007, 10, -4 },
{ 70054, 10, -4 },
{ 128477, 10, -4 },
{ 124608, 10, -4 },
{ 76284, 10, -4 },
{ 85052, 10, -4 },
{ 8507, 10, -3 }
},
y {
{ 303, 10, -4 },
{ 5012, 10, -4 },
{ 2243, 10, -3 },
{ 10398, 10, -4 },
{ 35303, 10, -4 },
{ 35303, 10, -4 },
{ -18564, 10, -4 },
{ 15303, 10, -4 },
{ -1824, 10, -4 },
{ -15995, 10, -4 },
{ -10082, 10, -4 },
{ -8256, 10, -4 },
{ 5303, 10, -4 },
{ 5262, 10, -4 },
{ 15345, 10, -4 },
{ 20303, 10, -4 },
{ 5303, 10, -4 },
{ 15303, 10, -4 },
{ 30303, 10, -4 },
{ 744, 10, -4 },
{ 20303, 10, -4 },
{ -6341, 10, -4 },
{ 15303, 10, -4 },
{ -3773, 10, -4 },
{ 5555, 10, -4 },
{ -4653, 10, -4 },
{ -28217, 10, -4 },
{ -35303, 10, -4 },
{ -2912, 10, -4 },
{ -459, 10, -4 },
{ -7809, 10, -4 },
{ 638, 10, -3 },
{ -523, 10, -4 },
{ 26503, 10, -4 },
{ 18403, 10, -4 },
{ 9103, 10, -4 },
{ 10762, 10, -4 },
{ -25586, 10, -4 },
{ -33289, 10, -4 },
{ -4364, 10, -4 },
{ -14382, 10, -4 },
{ -39678, 10, -4 },
{ -39696, 10, -4 },
{ -30928, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic
},
aid1 {
2,
2,
11,
11,
13,
14,
24
},
aid2 {
25,
26,
24,
26,
29,
9,
25
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 765, 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 '00000371E07BB8006000000000000000000000005801600000002000
00000000100000018000001E04140000000C28E5D606A39913D81008AC0325F27C0000F0A9610A
39080895B820588A649820C421141000001602B081200000000000000000000000000000000000
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-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-ace
tyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
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-[[(2Z)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-o
xoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyla
te"
},
{
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-[[(2Z)-2-(2-amino-1,3-thiaz
ol-4-yl)-2-ethoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]
oct-2-ene-2-carboxylate"
},
{
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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimin
oacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyla
te"
},
{
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-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimi
no-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-e
ne-2-carboxylate"
},
{
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-[[(2Z)-2-(2-aminothiazol-4-yl)-2-ethyloximino-ac
etyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H17N5O5S2/c1-3-7-5-27-14-10(13(23)21(14)11(7)1
5(24)25)19-12(22)9(20-26-4-2)8-6-28-16(17)18-8/h3,6,10,14H,1,4-5H2,2H3,(H2,17,
18)(H,19,22)(H,24,25)/p-1/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 "BFCOEPIZRLNQOP-QSWIMTSFSA-M"
},
{
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 "422.05928597"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16N5O5S2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)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 "CCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)
C=C)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 { 204, 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 "422.05928597"
}
},
count {
heavy-atom 28,
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
}
}
}