PC-Compounds ::= {
{
id {
id cid 24979917
},
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
},
element {
br,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28
},
aid2 {
29,
8,
11,
14,
18,
19,
22,
19,
20,
21,
22,
23,
48,
9,
12,
13,
10,
30,
31,
11,
15,
14,
32,
33,
34,
35,
36,
37,
16,
17,
38,
17,
39,
40,
19,
41,
42,
22,
43,
44,
45,
46,
47,
24,
25,
26,
27,
28,
49,
29,
50,
51,
52,
53,
29,
54
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 98744, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 10458, 10, -3 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 11267, 10, -3 },
{ 11267, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 104118, 10, -4 },
{ 96234, 10, -4 },
{ 116315, 10, -4 },
{ 117686, 10, -4 },
{ 109026, 10, -4 },
{ 109026, 10, -4 },
{ 117686, 10, -4 },
{ 116315, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 66592, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -475, 10, -2 },
{ 29453, 10, -4 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 375, 10, -2 },
{ 45547, 10, -4 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 43378, 10, -4 },
{ 31622, 10, -4 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ 4864, 10, -3 },
{ 51216, 10, -4 },
{ 38362, 10, -4 },
{ 47022, 10, -4 },
{ 48394, 10, -4 },
{ 26606, 10, -4 },
{ 27978, 10, -4 },
{ 36638, 10, -4 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ -306, 10, -2 },
{ -456, 10, -2 },
{ -294, 10, -2 },
{ -175, 10, -2 },
{ -113, 10, -2 },
{ -175, 10, -2 },
{ -537, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
14,
15,
16,
23,
23,
24,
25,
26,
28
},
aid2 {
11,
15,
14,
16,
17,
17,
24,
25,
26,
28,
29,
29
}
}
}
}
}
},
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 { 599, 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 4
},
{
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 1
},
{
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 '00000371E07B38000010000000000000000000000001200000003060
00000000000048014000001E0050000001AC4CE1980632C683C004008802255250028208002122
04088800CEECA80F6622C4B1BF97382AE4D611DAEA1790E0FC0E00002110000A40000000422000
148000000000000000'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 "N-(4-bromo-2-methyl-phenyl)-2-[[2-[(2,2-dimethyl-3H-benzof
uran-7-yl)oxy]acetyl]-methyl-amino]acetamide"
},
{
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 "N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-benzofu
ran-7-yl)oxy]-1-oxoethyl]-methylamino]acetamide"
},
{
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 "N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide"
},
{
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 "N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-1-benzo
furan-7-yl)oxy]acetyl]-methylamino]acetamide"
},
{
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 "N-(4-bromanyl-2-methyl-phenyl)-2-[2-[(2,2-dimethyl-3H-1-be
nzofuran-7-yl)oxy]ethanoyl-methyl-amino]ethanamide"
},
{
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 "N-(4-bromo-2-methyl-phenyl)-2-[[2-(2,2-dimethylcoumaran-7-
yl)oxyacetyl]-methyl-amino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25BrN2O4/c1-14-10-16(23)8-9-17(14)24-19(26)12
-25(4)20(27)13-28-18-7-5-6-15-11-22(2,3)29-21(15)18/h5-10H,11-13H2,1-4H3,(H,24
,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BUUGCTAXMFLFDN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.09977"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25BrN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C"
},
{
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 { 679, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.09977"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}