PC-Compounds ::= {
{
id {
id cid 59000495
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
12,
16,
24,
26,
14,
18,
35,
18,
19,
12,
14,
15,
13,
19,
29,
21,
25,
23,
26,
26,
40,
41,
13,
27,
14,
28,
17,
18,
17,
30,
31,
20,
21,
22,
32,
23,
33,
34,
24,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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 12,
above 1,
top 7,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 12,
bottom 14,
below 28,
parity clockwise,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 114322, 10, -4 },
{ 7178, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 84053, 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 },
{ 45981, 10, -4 },
{ 81445, 10, -4 },
{ 2866, 10, -3 },
{ 88501, 10, -4 },
{ 2, 10, 0 },
{ 98166, 10, -4 },
{ 105924, 10, -4 },
{ 9295, 10, -3 },
{ 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 },
{ 88557, 10, -4 },
{ 97325, 10, -4 },
{ 97343, 10, -4 },
{ 124185, 10, -4 },
{ 115853, 10, -4 }
},
y {
{ -8908, 10, -4 },
{ -13864, 10, -4 },
{ 13219, 10, -4 },
{ 26092, 10, -4 },
{ 26092, 10, -4 },
{ 1187, 10, -4 },
{ 6092, 10, -4 },
{ -11035, 10, -4 },
{ -25206, 10, -4 },
{ -3656, 10, -4 },
{ 3559, 10, -4 },
{ -3908, 10, -4 },
{ -395, 10, -3 },
{ 6133, 10, -4 },
{ 11092, 10, -4 },
{ -3908, 10, -4 },
{ 6092, 10, -4 },
{ 21092, 10, -4 },
{ -8467, 10, -4 },
{ 11092, 10, -4 },
{ -15552, 10, -4 },
{ 6092, 10, -4 },
{ -12984, 10, -4 },
{ -19293, 10, -4 },
{ -32292, 10, -4 },
{ -42, 10, -2 },
{ -12123, 10, -4 },
{ -967, 10, -3 },
{ -17021, 10, -4 },
{ -2831, 10, -4 },
{ -9734, 10, -4 },
{ 17292, 10, -4 },
{ 9192, 10, -4 },
{ -108, 10, -4 },
{ 32292, 10, -4 },
{ -25484, 10, -4 },
{ -36667, 10, -4 },
{ -36685, 10, -4 },
{ -27917, 10, -4 },
{ 2577, 10, -4 },
{ 9352, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic
},
aid1 {
2,
2,
10,
10,
12,
13,
23
},
aid2 {
24,
26,
23,
26,
27,
8,
24
}
}
}
}
}
},
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 { 738, 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 9
},
{
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 3
},
{
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
00000000100000018000001E04100800000C28C5D604A39913C81208AC0325F27C0000F0A9610A
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,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methylimino-acetyl]a
mino]-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-methylimino-1-oxoeth
yl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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-m
ethyliminoacetyl]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,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methyliminoacet
yl]amino]-3-ethenyl-8-oxo-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)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methylimino-et
hanoyl]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-methylimino-acetyl]a
mino]-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/C15H15N5O4S2/c1-3-6-4-25-13-9(12(22)20(13)10(6)14
(23)24)19-11(21)8(17-2)7-5-26-15(16)18-7/h3,5,9,13H,1,4H2,2H3,(H2,16,18)(H,19,
21)(H,23,24)/t9-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KVSDLVPRCSOLPI-NOZJJQNGSA-N"
},
{
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 "393.05654632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H15N5O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN=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 "CN=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 { 192, 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 "393.05654632"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}