PC-Compounds ::= {
{
id {
id cid 66509067
},
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
},
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,
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,
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
},
aid2 {
13,
17,
25,
26,
15,
19,
35,
19,
20,
10,
37,
13,
15,
16,
14,
20,
29,
22,
24,
26,
26,
38,
39,
14,
27,
15,
28,
18,
19,
18,
30,
31,
21,
22,
23,
32,
24,
33,
34,
25,
36
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 8,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 15,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 10,
ltop -1,
lbottom 7,
right 22,
rtop 20,
rbottom 24,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 114322, 10, -4 },
{ 7178, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 84053, 10, -4 },
{ 9295, 10, -3 },
{ 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 },
{ 45981, 10, -4 },
{ 81445, 10, -4 },
{ 2866, 10, -3 },
{ 88501, 10, -4 },
{ 2, 10, 0 },
{ 98166, 10, -4 },
{ 105924, 10, -4 },
{ 111754, 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 },
{ 3732, 10, -3 },
{ 105587, 10, -4 },
{ 91333, 10, -4 },
{ 124185, 10, -4 },
{ 115853, 10, -4 }
},
y {
{ -5915, 10, -4 },
{ -10871, 10, -4 },
{ 16212, 10, -4 },
{ 29085, 10, -4 },
{ 29085, 10, -4 },
{ 418, 10, -3 },
{ -29299, 10, -4 },
{ 9085, 10, -4 },
{ -8042, 10, -4 },
{ -22214, 10, -4 },
{ -663, 10, -4 },
{ 6552, 10, -4 },
{ -915, 10, -4 },
{ -957, 10, -4 },
{ 9126, 10, -4 },
{ 14085, 10, -4 },
{ -915, 10, -4 },
{ 9085, 10, -4 },
{ 24085, 10, -4 },
{ -5474, 10, -4 },
{ 14085, 10, -4 },
{ -1256, 10, -3 },
{ 9085, 10, -4 },
{ -9991, 10, -4 },
{ -163, 10, -2 },
{ -1207, 10, -4 },
{ -913, 10, -3 },
{ -6678, 10, -4 },
{ -14028, 10, -4 },
{ 161, 10, -4 },
{ -6741, 10, -4 },
{ 20285, 10, -4 },
{ 12185, 10, -4 },
{ 2885, 10, -4 },
{ 35285, 10, -4 },
{ -22491, 10, -4 },
{ -35285, 10, -4 },
{ 5569, 10, -4 },
{ 12344, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic
},
aid1 {
2,
2,
11,
11,
13,
14,
24
},
aid2 {
25,
26,
24,
26,
27,
9,
25
}
}
}
}
}
},
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 { 739, 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 4
},
{
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 5
},
{
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 '00000371C073B8006000000000000000000000005801600000002000
00000000100000018000001E04140800000C28C5D604A19913D81208AC0325F27C0000F0A9610A
39080895B820588A649820C421141000001602B091200000000000000000000000000000000000
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,7S)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-ac
etyl]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,7S)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-
oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl
ic 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,7S)-7-[[(2E)-2-(2-amino-1,3-thiaz
ol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-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,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimi
noacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl
ic 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,7S)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyim
ino-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,7S)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroximino-ace
tyl]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/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(
22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,2
0)(H,22,23)/b18-7+/t8-,12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RTXOFQZKPXMALH-ZPDFADLTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.03581088"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H13N5O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.4"
},
{
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(=NO)C3=CSC(=N3)N)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(=N/O)/C3=CSC(=N3)N)SC
1)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 { 212, 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 "395.03581088"
}
},
count {
heavy-atom 26,
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
}
}
}