PC-Compounds ::= {
{
id {
id cid 6410757
},
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
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,
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,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
33,
34,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
16,
21,
22,
29,
18,
24,
47,
23,
24,
32,
54,
34,
61,
35,
62,
16,
18,
19,
17,
23,
41,
25,
45,
46,
14,
29,
15,
53,
33,
17,
37,
18,
38,
20,
24,
21,
22,
39,
40,
42,
43,
25,
26,
44,
27,
28,
30,
48,
31,
49,
33,
32,
50,
32,
51,
52,
35,
36,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 10,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 16,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 23,
bottom 26,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 35,
bottom 36,
below 55,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 56634, 10, -4 },
{ 30653, 10, -4 },
{ 82433, 10, -4 },
{ 47974, 10, -4 },
{ 94706, 10, -4 },
{ 65294, 10, -4 },
{ 137813, 10, -4 },
{ 58104, 10, -4 },
{ 84084, 10, -4 },
{ 65294, 10, -4 },
{ 82433, 10, -4 },
{ 96546, 10, -4 },
{ 12857, 10, -4 },
{ 6166, 10, -4 },
{ 11166, 10, -4 },
{ 65294, 10, -4 },
{ 75377, 10, -4 },
{ 75377, 10, -4 },
{ 56634, 10, -4 },
{ 47974, 10, -4 },
{ 47974, 10, -4 },
{ 39313, 10, -4 },
{ 92098, 10, -4 },
{ 56634, 10, -4 },
{ 99154, 10, -4 },
{ 108819, 10, -4 },
{ 111427, 10, -4 },
{ 115876, 10, -4 },
{ 21993, 10, -4 },
{ 121092, 10, -4 },
{ 12554, 10, -3 },
{ 128148, 10, -4 },
{ 20948, 10, -4 },
{ 66764, 10, -4 },
{ 75424, 10, -4 },
{ 66764, 10, -4 },
{ 67477, 10, -4 },
{ 72987, 10, -4 },
{ 41868, 10, -4 },
{ 45853, 10, -4 },
{ 80816, 10, -4 },
{ 43299, 10, -4 },
{ 35328, 10, -4 },
{ 93162, 10, -4 },
{ 100921, 10, -4 },
{ 90554, 10, -4 },
{ 47974, 10, -4 },
{ 107052, 10, -4 },
{ 114259, 10, -4 },
{ 122709, 10, -4 },
{ 129915, 10, -4 },
{ 25555, 10, -4 },
{ 0, 10, 0 },
{ 142188, 10, -4 },
{ 66764, 10, -4 },
{ 79409, 10, -4 },
{ 71439, 10, -4 },
{ 60564, 10, -4 },
{ 66764, 10, -4 },
{ 72964, 10, -4 },
{ 52734, 10, -4 },
{ 89454, 10, -4 }
},
y {
{ 20691, 10, -4 },
{ 35691, 10, -4 },
{ 42818, 10, -4 },
{ 55691, 10, -4 },
{ 30786, 10, -4 },
{ 55691, 10, -4 },
{ 2432, 10, -3 },
{ 103104, 10, -4 },
{ 98104, 10, -4 },
{ 35691, 10, -4 },
{ 18564, 10, -4 },
{ 4393, 10, -4 },
{ 36624, 10, -4 },
{ 44055, 10, -4 },
{ 52716, 10, -4 },
{ 25691, 10, -4 },
{ 2565, 10, -3 },
{ 35733, 10, -4 },
{ 40691, 10, -4 },
{ 35691, 10, -4 },
{ 25691, 10, -4 },
{ 40691, 10, -4 },
{ 21133, 10, -4 },
{ 50691, 10, -4 },
{ 14047, 10, -4 },
{ 16615, 10, -4 },
{ 26269, 10, -4 },
{ 953, 10, -3 },
{ 40691, 10, -4 },
{ 28838, 10, -4 },
{ 12098, 10, -4 },
{ 21752, 10, -4 },
{ 50636, 10, -4 },
{ 98104, 10, -4 },
{ 103104, 10, -4 },
{ 88104, 10, -4 },
{ 17476, 10, -4 },
{ 19929, 10, -4 },
{ 26768, 10, -4 },
{ 19865, 10, -4 },
{ 12579, 10, -4 },
{ 45441, 10, -4 },
{ 45441, 10, -4 },
{ 12455, 10, -4 },
{ 0, 10, 0 },
{ 2801, 10, -4 },
{ 61891, 10, -4 },
{ 30662, 10, -4 },
{ 3544, 10, -4 },
{ 34823, 10, -4 },
{ 7705, 10, -4 },
{ 54785, 10, -4 },
{ 43407, 10, -4 },
{ 19927, 10, -4 },
{ 104304, 10, -4 },
{ 107854, 10, -4 },
{ 107854, 10, -4 },
{ 88104, 10, -4 },
{ 81904, 10, -4 },
{ 88104, 10, -4 },
{ 100004, 10, -4 },
{ 101204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
13,
13,
14,
15,
16,
17,
25,
26,
26,
27,
28,
29,
30,
31,
34
},
aid2 {
14,
29,
15,
33,
37,
11,
12,
27,
28,
30,
31,
33,
32,
32,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 795, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB8006000000000000000000000005801600000003040
0000000010000001C000001E04180800000C3CE5DA06BE8F93C20208AA0235F7580082040460BA
1018A88D9E3CC80B763AA2953394700064D611B9990798D8818E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-
8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-
carboxylic acid;propane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]am
ino]-8-oxo-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene
-2-carboxylic acid;propane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxy
phenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-a
zabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-
8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-
carboxylic acid;propane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amin
o]-8-oxidanylidene-3-(2H-1,2,3-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo
[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-
8-keto-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c
arboxylic acid;propane-1,2-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18N6O5S2.C3H8O2/c19-12(8-1-3-10(25)4-2-8)15(2
6)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11;1-3(5)2-4/h
1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23);3-5H,2H2,1H3/t12-,13-
,17-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CKOIKOHDEYTLFR-PFBPGKLMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.13043954"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26N6O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CO)O.C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O
)O)CSC4=NNN=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CO)O.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C
(C=C3)O)N)C(=O)O)CSC4=NNN=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 266, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.13043954"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}