PC-Compounds ::= {
{
id {
id cid 11765031
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
s,
s,
o,
o,
o,
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
4,
5,
6,
7,
8,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
45
},
aid2 {
19,
24,
8,
9,
10,
39,
21,
26,
27,
27,
38,
71,
46,
72,
46,
19,
21,
22,
20,
26,
51,
25,
30,
31,
28,
38,
57,
42,
45,
44,
45,
69,
20,
47,
21,
48,
23,
27,
24,
25,
49,
50,
52,
53,
28,
29,
54,
36,
37,
33,
55,
34,
56,
33,
34,
35,
58,
59,
39,
60,
61,
40,
62,
41,
63,
42,
64,
65,
43,
66,
43,
67,
44,
68,
46,
70
},
order {
single,
single,
single,
double,
double,
single,
double,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 13,
bottom 20,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 19,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 26,
bottom 29,
below 54,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 129111, 10, -4 },
{ 141384, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 159945, 10, -4 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 169366, 10, -4 },
{ 168496, 10, -4 },
{ 111972, 10, -4 },
{ 129111, 10, -4 },
{ 77331, 10, -4 },
{ 143224, 10, -4 },
{ 13833, 10, -3 },
{ 148486, 10, -4 },
{ 111972, 10, -4 },
{ 122055, 10, -4 },
{ 122055, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 138776, 10, -4 },
{ 103312, 10, -4 },
{ 145832, 10, -4 },
{ 155497, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 162553, 10, -4 },
{ 158105, 10, -4 },
{ 150281, 10, -4 },
{ 4269, 10, -3 },
{ 172218, 10, -4 },
{ 167769, 10, -4 },
{ 147673, 10, -4 },
{ 174826, 10, -4 },
{ 15395, 10, -3 },
{ 138832, 10, -4 },
{ 163937, 10, -4 },
{ 114155, 10, -4 },
{ 119664, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 127494, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 150207, 10, -4 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 137232, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 160936, 10, -4 },
{ 15373, 10, -3 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 176593, 10, -4 },
{ 169386, 10, -4 },
{ 180818, 10, -4 },
{ 150696, 10, -4 },
{ 134006, 10, -4 },
{ 2, 10, 0 },
{ 175559, 10, -4 }
},
y {
{ 9995, 10, -4 },
{ 9995, 10, -4 },
{ 32122, 10, -4 },
{ 2009, 10, -3 },
{ 44995, 10, -4 },
{ 44995, 10, -4 },
{ -1082, 10, -3 },
{ 4995, 10, -4 },
{ 18655, 10, -4 },
{ 1335, 10, -4 },
{ -38722, 10, -4 },
{ -21423, 10, -4 },
{ 24995, 10, -4 },
{ 7868, 10, -4 },
{ 24995, 10, -4 },
{ -6303, 10, -4 },
{ -26607, 10, -4 },
{ -39202, 10, -4 },
{ 14995, 10, -4 },
{ 14954, 10, -4 },
{ 25037, 10, -4 },
{ 29995, 10, -4 },
{ 24995, 10, -4 },
{ 14995, 10, -4 },
{ 29995, 10, -4 },
{ 10436, 10, -4 },
{ 39995, 10, -4 },
{ 3351, 10, -4 },
{ 5919, 10, -4 },
{ 14995, 10, -4 },
{ 29995, 10, -4 },
{ 14995, 10, -4 },
{ 9995, 10, -4 },
{ 24995, 10, -4 },
{ 9995, 10, -4 },
{ -1166, 10, -4 },
{ 15573, 10, -4 },
{ -13389, 10, -4 },
{ 14995, 10, -4 },
{ 1402, 10, -4 },
{ 18142, 10, -4 },
{ -23042, 10, -4 },
{ 11056, 10, -4 },
{ -30827, 10, -4 },
{ -36594, 10, -4 },
{ -30324, 10, -4 },
{ 678, 10, -3 },
{ 9233, 10, -4 },
{ 16072, 10, -4 },
{ 9169, 10, -4 },
{ 1883, 10, -4 },
{ 34745, 10, -4 },
{ 34745, 10, -4 },
{ -1042, 10, -4 },
{ 11895, 10, -4 },
{ 36195, 10, -4 },
{ -7895, 10, -4 },
{ 3795, 10, -4 },
{ 28095, 10, -4 },
{ 5246, 10, -4 },
{ 5246, 10, -4 },
{ -7152, 10, -4 },
{ 19966, 10, -4 },
{ 19745, 10, -4 },
{ 19745, 10, -4 },
{ -2991, 10, -4 },
{ 24127, 10, -4 },
{ 12648, 10, -4 },
{ -44995, 10, -4 },
{ -40486, 10, -4 },
{ 8095, 10, -4 },
{ -3841, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
17,
18,
18,
19,
20,
28,
29,
29,
30,
31,
32,
32,
36,
37,
40,
41,
42
},
aid2 {
30,
31,
42,
45,
44,
45,
47,
14,
16,
36,
37,
33,
34,
33,
34,
40,
41,
43,
43,
44
}
}
}
}
}
},
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 { 135, 10, 1 }
},
{
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 5
},
{
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 11
},
{
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 '00000371E07BBC006000000000000000000000005801600000003C40
8000000010000001F000001E04100800000C28C5DE04BD9897CD928AA80335F77C74C2802DF712
B009D9A1B87CD88A6E7AE0DDB19471886E9602F8D9673F88808E00000000000000000000000000
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-[(5-carboxy-1H-imidazole-4-carbonyl)ami
no]-2-phenyl-acetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl
]-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 "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-[[(5-carboxy-1H-imidazol-4-yl)-oxomethy
l]amino]-1-oxo-2-phenylethyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)-1-pyridin-1-ium
yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
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-[(5-carboxy-1H<
/I>-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethy
l)pyridin-1-ium-1-yl]methyl]-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 "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)ami
no]-2-phenylacetyl]amino]-8-oxo-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methyl]
-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
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-[(5-carboxy-1H-imidazol-4-yl)carbonylam
ino]-2-phenyl-ethanoyl]amino]-8-oxidanylidene-3-[[4-(2-sulfoethyl)pyridin-1-iu
m-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
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-[(5-carboxy-1H-imidazole-4-carbonyl)ami
no]-2-phenyl-acetyl]amino]-8-keto-3-[[4-(2-sulfoethyl)pyridin-1-ium-1-yl]methy
l]-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 "2021.10.14"
},
value sval "InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)
19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-
9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31
,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LNZMRLHZGOBKAN-KAWPREARSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "670.11518339"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H26N6O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "670.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)
C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(
=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=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 "2021.10.14"
},
value fval { 277, 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 "670.11518339"
}
},
count {
heavy-atom 46,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}