PC-Compounds ::= {
{
id {
id cid 59350330
},
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
},
element {
s,
s,
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,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
21,
23,
23,
24,
24,
25,
26,
26,
27,
29,
29,
29
},
aid2 {
15,
19,
27,
28,
17,
21,
22,
41,
22,
12,
29,
30,
47,
30,
15,
17,
18,
16,
21,
33,
23,
38,
25,
28,
28,
45,
46,
16,
31,
17,
32,
20,
22,
20,
34,
35,
24,
23,
25,
36,
26,
37,
27,
39,
40,
42,
30,
43,
44
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 10,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 15,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 12,
top 21,
bottom 25,
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,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 114322, 10, -4 },
{ 7178, 10, -3 },
{ 84053, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 9295, 10, -3 },
{ 9479, 10, -3 },
{ 107063, 10, -4 },
{ 54641, 10, -4 },
{ 7178, 10, -3 },
{ 85893, 10, -4 },
{ 101769, 10, -4 },
{ 118063, 10, -4 },
{ 54641, 10, -4 },
{ 64724, 10, -4 },
{ 64724, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81445, 10, -4 },
{ 45981, 10, -4 },
{ 88501, 10, -4 },
{ 2866, 10, -3 },
{ 98166, 10, -4 },
{ 2, 10, 0 },
{ 105924, 10, -4 },
{ 111754, 10, -4 },
{ 90342, 10, -4 },
{ 97398, 10, -4 },
{ 56824, 10, -4 },
{ 62334, 10, -4 },
{ 70163, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 82509, 10, -4 },
{ 2866, 10, -3 },
{ 79901, 10, -4 },
{ 14631, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 105587, 10, -4 },
{ 84728, 10, -4 },
{ 86775, 10, -4 },
{ 124185, 10, -4 },
{ 115853, 10, -4 },
{ 99165, 10, -4 }
},
y {
{ 6485, 10, -4 },
{ 1529, 10, -4 },
{ 28612, 10, -4 },
{ 1658, 10, -3 },
{ 41485, 10, -4 },
{ 41485, 10, -4 },
{ -16899, 10, -4 },
{ -43292, 10, -4 },
{ -3107, 10, -3 },
{ 21485, 10, -4 },
{ 4358, 10, -4 },
{ -9813, 10, -4 },
{ 11738, 10, -4 },
{ 18952, 10, -4 },
{ 11485, 10, -4 },
{ 11444, 10, -4 },
{ 21527, 10, -4 },
{ 26485, 10, -4 },
{ 11485, 10, -4 },
{ 21485, 10, -4 },
{ 6926, 10, -4 },
{ 36485, 10, -4 },
{ -159, 10, -4 },
{ 26485, 10, -4 },
{ 2409, 10, -4 },
{ 21485, 10, -4 },
{ -39, 10, -2 },
{ 11194, 10, -4 },
{ -26553, 10, -4 },
{ -33638, 10, -4 },
{ 327, 10, -3 },
{ 5723, 10, -4 },
{ -1627, 10, -4 },
{ 12562, 10, -4 },
{ 5659, 10, -4 },
{ -1752, 10, -4 },
{ 32685, 10, -4 },
{ -11405, 10, -4 },
{ 24585, 10, -4 },
{ 15285, 10, -4 },
{ 47685, 10, -4 },
{ -10091, 10, -4 },
{ -23921, 10, -4 },
{ -31624, 10, -4 },
{ 1797, 10, -3 },
{ 24745, 10, -4 },
{ -47685, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wavy,
aromatic
},
aid1 {
2,
2,
13,
13,
15,
16,
23,
25
},
aid2 {
27,
28,
25,
28,
31,
11,
21,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 807, 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 12
},
{
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 9
},
{
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
00000000100000018000001E04140800000C28E5D606A19913D81208AC0325F27C0280F0A9610A
39280895F824488B641820C521141000001602B191200000000000000000000000000000000000
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-[[2-(2-aminothiazol-4-yl)-2-(carboxymethoxyamino
)acetyl]amino]-8-oxo-3-vinyl-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)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethoxyamino
)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic 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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(
carboxymethoxyamino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oc
t-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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxy
amino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic 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)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-o
xoethyloxyamino)ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[
4.2.0]oct-2-ene-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 "(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-(carboxymethoxyamino
)acetyl]amino]-8-keto-3-vinyl-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/C16H17N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)1
5(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,9-10,14,20H,1,3-4H2,
(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/t9?,10-,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 "VIQAUOYEISSTLC-WUMONGPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -29, 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 "455.05694025"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17N5O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
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(C3=CSC(=N3)N)NOCC(=O)O)SC1)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=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CSC(=N3)N)NOCC(=O)
O)SC1)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 { 238, 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 "455.05694025"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}