PC-Compounds ::= {
{
id {
id cid 6419429
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35
},
aid2 {
16,
19,
46,
19,
20,
26,
56,
31,
32,
12,
59,
36,
60,
36,
15,
16,
17,
14,
20,
41,
23,
33,
57,
58,
15,
16,
37,
38,
39,
18,
19,
40,
21,
22,
23,
24,
42,
25,
43,
27,
26,
44,
26,
45,
28,
29,
34,
47,
35,
48,
32,
33,
49,
50,
34,
35,
51,
52,
36,
53,
54,
55
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 19,
bottom 18,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 13,
top 36,
bottom 30,
below 53,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop -1,
lbottom 7,
right 23,
rtop 20,
rbottom 27,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 66009, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 63598, 10, -4 },
{ 4269, 10, -3 },
{ 80918, 10, -4 },
{ 98239, 10, -4 },
{ 106899, 10, -4 },
{ 89578, 10, -4 },
{ 5135, 10, -3 },
{ 72258, 10, -4 },
{ 89578, 10, -4 },
{ 106899, 10, -4 },
{ 63598, 10, -4 },
{ 53938, 10, -4 },
{ 61009, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 72258, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 80918, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 80918, 10, -4 },
{ 72258, 10, -4 },
{ 89578, 10, -4 },
{ 89578, 10, -4 },
{ 80918, 10, -4 },
{ 89578, 10, -4 },
{ 98239, 10, -4 },
{ 72258, 10, -4 },
{ 89578, 10, -4 },
{ 98239, 10, -4 },
{ 68516, 10, -4 },
{ 55543, 10, -4 },
{ 4795, 10, -3 },
{ 4269, 10, -3 },
{ 77627, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 66888, 10, -4 },
{ 94948, 10, -4 },
{ 87458, 10, -4 },
{ 83472, 10, -4 },
{ 91699, 10, -4 },
{ 95684, 10, -4 },
{ 98239, 10, -4 },
{ 66888, 10, -4 },
{ 94948, 10, -4 },
{ 3732, 10, -3 },
{ 112268, 10, -4 },
{ 106899, 10, -4 },
{ 103608, 10, -4 },
{ 106899, 10, -4 }
},
y {
{ -41334, 10, -4 },
{ -35086, 10, -4 },
{ -20086, 10, -4 },
{ -3014, 10, -4 },
{ -75086, 10, -4 },
{ 36986, 10, -4 },
{ -3014, 10, -4 },
{ 71986, 10, -4 },
{ 71986, 10, -4 },
{ -30086, 10, -4 },
{ -18014, 10, -4 },
{ -8014, 10, -4 },
{ 51986, 10, -4 },
{ -23014, 10, -4 },
{ -20426, 10, -4 },
{ -32674, 10, -4 },
{ -35086, 10, -4 },
{ -45085, 10, -4 },
{ -30086, 10, -4 },
{ -8014, 10, -4 },
{ -50085, 10, -4 },
{ -50085, 10, -4 },
{ -3014, 10, -4 },
{ -60085, 10, -4 },
{ -60085, 10, -4 },
{ -65085, 10, -4 },
{ 6986, 10, -4 },
{ 11986, 10, -4 },
{ 11986, 10, -4 },
{ 51986, 10, -4 },
{ 26986, 10, -4 },
{ 41986, 10, -4 },
{ 56986, 10, -4 },
{ 21986, 10, -4 },
{ 21986, 10, -4 },
{ 66986, 10, -4 },
{ -26789, 10, -4 },
{ -14438, 10, -4 },
{ -18822, 10, -4 },
{ -28886, 10, -4 },
{ -21114, 10, -4 },
{ -46986, 10, -4 },
{ -46986, 10, -4 },
{ -63186, 10, -4 },
{ -63186, 10, -4 },
{ -31986, 10, -4 },
{ 8886, 10, -4 },
{ 8886, 10, -4 },
{ 57812, 10, -4 },
{ 50909, 10, -4 },
{ 36159, 10, -4 },
{ 43062, 10, -4 },
{ 50786, 10, -4 },
{ 25086, 10, -4 },
{ 25086, 10, -4 },
{ -78186, 10, -4 },
{ 55085, 10, -4 },
{ 45786, 10, -4 },
{ -6114, 10, -4 },
{ 78186, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
14,
17,
18,
18,
21,
22,
24,
25,
27,
27,
28,
29,
31,
31,
33
},
aid2 {
11,
19,
21,
22,
24,
25,
26,
26,
28,
29,
34,
35,
34,
35,
13
}
}
}
}
}
},
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 { 851, 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 11
},
{
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 6
},
{
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 '00000371E07BBC000000000000000000000000005800000000003060
00000000000000014000001E00140800000C2CE19806300E83D00600A80321F218008208002020
00088881AE0C980E66BA86B53B967828E6D61198B807DAD8A38E20000000000000004000000000
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 "(2R)-2-amino-4-[4-[(E)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyp
henyl)methyl]-2-oxo-azetidin-3-yl]carbamoyl]-N-hydroxy-carbonimidoyl]phenoxy]b
utanoic acid"
},
{
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 "(2R)-2-amino-4-[4-[(1E)-2-[[(3S)-1-[(R)-carboxy-(4-hydroxy
phenyl)methyl]-2-oxo-3-azetidinyl]amino]-1-hydroxyimino-2-oxoethyl]phenoxy]but
anoic acid"
},
{
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 "(2R)-2-amino-4-[4-[(E)-C-[[(3S
)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]
-N-hydroxycarbonimidoyl]phenoxy]butanoic acid"
},
{
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 "(2R)-2-amino-4-[4-[(E)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyp
henyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]but
anoic acid"
},
{
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 "(2R)-2-azanyl-4-[4-[(E)-C-[[(3S)-1-[(1R)-1-(4-hydroxypheny
l)-2-oxidanyl-2-oxidanylidene-ethyl]-2-oxidanylidene-azetidin-3-yl]carbamoyl]-
N-oxidanyl-carbonimidoyl]phenoxy]butanoic acid"
},
{
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 "(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxypheny
l)methyl]-2-keto-azetidin-3-yl]amino]-2-keto-acetohydroximoyl]phenoxy]butyric
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-
15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16
-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CTNZOGJNVIFEBA-TWTPMLPMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -11, 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 "500.15432836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24N4O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "500.5"
},
{
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(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C
3)OCCC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N/O)
/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N"
},
{
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 { 212, 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 "500.15432836"
}
},
count {
heavy-atom 36,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}