PC-Compounds ::= {
{
id {
id cid 9592443
},
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
},
element {
br,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
12,
12,
13,
13,
13,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25
},
aid2 {
23,
11,
14,
40,
22,
41,
16,
11,
12,
28,
8,
10,
16,
36,
10,
11,
26,
27,
15,
18,
19,
14,
16,
17,
20,
29,
30,
31,
21,
32,
23,
33,
24,
34,
22,
35,
22,
37,
25,
25,
38,
39
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 8,
right 10,
rtop 9,
rbottom 15,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 63301, 10, -4 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 },
{ 5672, 10, -3 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 5672, 10, -3 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 }
},
y {
{ 5905, 10, -3 },
{ 1405, 10, -3 },
{ -2595, 10, -3 },
{ -5595, 10, -3 },
{ -1095, 10, -3 },
{ 2905, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 3405, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -3095, 10, -3 },
{ 4405, 10, -3 },
{ 2905, 10, -3 },
{ -4095, 10, -3 },
{ -4095, 10, -3 },
{ -4595, 10, -3 },
{ 4905, 10, -3 },
{ 3405, 10, -3 },
{ 4405, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 3215, 10, -3 },
{ -6319, 10, -4 },
{ -405, 10, -3 },
{ 4419, 10, -4 },
{ -2785, 10, -3 },
{ 4715, 10, -3 },
{ 2285, 10, -3 },
{ -4405, 10, -3 },
{ -1405, 10, -3 },
{ -4405, 10, -3 },
{ 3095, 10, -3 },
{ 4715, 10, -3 },
{ -2905, 10, -3 },
{ -5905, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
18,
19,
14,
17,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 514, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000010000000000000000000000000000000003060
00000000000000014000001E0058080001AC0C81980032C682E20200A803257250009200002522
041A8801366CE8082736C2959384714867FC15C8DB9798FC24CE20000008010800004000001002
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[3-(3-bromoanilino)-1-methyl-3-oxo-propylidene]amin
o]-2,4-dihydroxy-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4
-dihydroxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[4-(3-bromoanilino)-4-oxobutan-2-ylid
ene]amino]-2,4-dihydroxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4
-dihydroxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[4-[(3-bromophenyl)amino]-4-oxidanylidene-butan-2-y
lidene]amino]-2,4-bis(oxidanyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[3-(3-bromoanilino)-3-keto-1-methyl-propylidene]ami
no]-2,4-dihydroxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12
)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25
)/b20-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AUNWCGMECANLHN-KEBDBYFISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.03242"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H16BrN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=NNC(=O)C1=C(C=C(C=C1)O)O)CC(=O)NC2=CC(=CC=C2)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C(=N\NC(=O)C1=C(C=C(C=C1)O)O)/CC(=O)NC2=CC(=CC=C2)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 111, 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 "405.03242"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}