PC-Compounds ::= {
{
id {
id cid 69523887
},
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
},
element {
br,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
21,
23,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36
},
aid2 {
37,
17,
18,
15,
44,
16,
45,
19,
47,
20,
29,
34,
61,
34,
18,
20,
21,
21,
22,
20,
22,
22,
48,
49,
24,
55,
56,
16,
17,
38,
18,
39,
19,
40,
41,
42,
43,
46,
24,
26,
27,
25,
28,
29,
34,
50,
51,
30,
52,
30,
53,
31,
54,
32,
33,
35,
57,
36,
58,
37,
59,
37,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 10,
bottom 16,
below 41,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 39025, 10, -4 },
{ 57993, 10, -4 },
{ 64716, 10, -4 },
{ 26292, 10, -4 },
{ 29795, 10, -4 },
{ 34641, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 47116, 10, -4 },
{ 55776, 10, -4 },
{ 38455, 10, -4 },
{ 47116, 10, -4 },
{ 51962, 10, -4 },
{ 52116, 10, -4 },
{ 55206, 10, -4 },
{ 42116, 10, -4 },
{ 47116, 10, -4 },
{ 36238, 10, -4 },
{ 38455, 10, -4 },
{ 55776, 10, -4 },
{ 47116, 10, -4 },
{ 60622, 10, -4 },
{ 51962, 10, -4 },
{ 43301, 10, -4 },
{ 69282, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 51962, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 77942, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 58239, 10, -4 },
{ 56175, 10, -4 },
{ 35992, 10, -4 },
{ 5264, 10, -3 },
{ 4181, 10, -3 },
{ 34529, 10, -4 },
{ 55472, 10, -4 },
{ 69324, 10, -4 },
{ 61145, 10, -4 },
{ 22648, 10, -4 },
{ 52485, 10, -4 },
{ 41746, 10, -4 },
{ 73267, 10, -4 },
{ 65297, 10, -4 },
{ 65991, 10, -4 },
{ 37932, 10, -4 },
{ 51962, 10, -4 },
{ 57331, 10, -4 },
{ 46592, 10, -4 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 3291, 10, -4 },
{ 91972, 10, -4 }
},
y {
{ 62, 10, -2 },
{ 108278, 10, -4 },
{ 125879, 10, -4 },
{ 105188, 10, -4 },
{ 124833, 10, -4 },
{ 924, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 924, 10, -2 },
{ 774, 10, -2 },
{ 774, 10, -2 },
{ 624, 10, -2 },
{ 362, 10, -2 },
{ 117788, 10, -4 },
{ 108278, 10, -4 },
{ 117788, 10, -4 },
{ 1024, 10, -2 },
{ 125879, 10, -4 },
{ 874, 10, -2 },
{ 874, 10, -2 },
{ 724, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 116819, 10, -4 },
{ 102154, 10, -4 },
{ 116819, 10, -4 },
{ 99585, 10, -4 },
{ 128596, 10, -4 },
{ 131838, 10, -4 },
{ 131543, 10, -4 },
{ 109336, 10, -4 },
{ 905, 10, -2 },
{ 129849, 10, -4 },
{ 593, 10, -2 },
{ 593, 10, -2 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 393, 10, -2 },
{ 393, 10, -2 },
{ 81, 10, -2 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
15,
16,
17,
18,
23,
23,
24,
25,
27,
28,
31,
31,
32,
33,
35,
36
},
aid2 {
20,
21,
21,
22,
20,
22,
3,
4,
19,
10,
24,
27,
25,
28,
30,
30,
32,
33,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 75, 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 "2021.05.07"
},
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 6
},
{
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 6
},
{
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 '00000371E07BBC000010000000000000000000000001200000003060
80000000000000014000001E0050080001AC1CE1980631C883400600A802A4D37C008200012400
040988010844E88B303A809D918E618067C6031BCBD7FCF8F28E02000200000200000400040000
040000000000000000'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 "2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic
acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-
2-yl]-1,3,5-triazin-2-one"
},
{
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 "2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetic
acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3
,5-triazin-2-one"
},
{
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 "2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic
acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hy
droxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one"
},
{
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 "2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic
acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3
,5-triazin-2-one"
},
{
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 "2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic
acid;4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl
]-1,3,5-triazin-2-one"
},
{
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 "2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic
acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-
s-triazin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H12BrNO3.C8H12N4O5/c16-11-6-4-9(5-7-11)15(20)1
2-3-1-2-10(14(12)17)8-13(18)19;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h
1-7H,8,17H2,(H,18,19);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CZIQYDQICHQSQU-WKWWPMDXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.08083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24BrN5O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O.C1=NC(=NC(=O
)N1C2C(C(C(O2)CO)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O.C1=NC(=NC(=O
)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)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 "2021.05.07"
},
value fval { 221, 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 "577.08083"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}