PC-Compounds ::= {
{
id {
id cid 5430390
},
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
},
element {
br,
br,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
20,
20,
20,
21,
22,
23,
23,
24,
25,
26
},
aid2 {
24,
25,
10,
19,
22,
10,
13,
34,
8,
19,
39,
21,
41,
10,
11,
12,
27,
28,
29,
30,
31,
32,
33,
15,
16,
17,
18,
19,
17,
35,
18,
36,
37,
38,
21,
22,
23,
40,
24,
25,
42,
26,
26,
43
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
planar {
left 20,
ltop 22,
lbottom 23,
right 21,
rtop 40,
rbottom 8,
parity opposite,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 469, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ 60369, 10, -4 },
{ 581, 10, -2 },
{ 49631, 10, -4 },
{ 381, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ -219, 10, -2 },
{ -231, 10, -2 },
{ -369, 10, -2 },
{ -612, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16
},
aid2 {
15,
16,
17,
18,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 675, 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 4
},
{
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 3
},
{
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 '00000371E07B30000018000000000000000000000000000000003040
00000000000000010000001E00580000018D0CC1980432C082E200008802A55650008200002502
021AA8810064E8282032C09591842108609400C8C9C71889009E08000000000000001000000000
000000000000000000'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-[4-[[[(E)-(3,5-dibromo-6-oxo-cyclohexa-2,4-dien-1-yliden
e)methyl]amino]carbamoyl]phenyl]-2-methyl-propanamide"
},
{
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-[4-[[[(E)-(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene
)methyl]hydrazo]-oxomethyl]phenyl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[[(E)-(3,5-dibromo-6-oxocyclohexa-2,4-
dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[[(E)-(3,5-dibromo-6-oxocyclohexa-2,4-dien-1-ylidene
)methyl]amino]carbamoyl]phenyl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[[(E)-[3,5-bis(bromanyl)-6-oxidanylidene-cyclohexa-2
,4-dien-1-ylidene]methyl]amino]carbamoyl]phenyl]-2-methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[[(E)-(3,5-dibromo-6-keto-cyclohexa-2,4-dien-1-ylide
ne)methyl]amino]carbamoyl]phenyl]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H17Br2N3O3/c1-10(2)17(25)22-14-5-3-11(4-6-14)1
8(26)23-21-9-12-7-13(19)8-15(20)16(12)24/h3-10,21H,1-2H3,(H,22,25)(H,23,26)/b1
2-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UNAMHVHOGXUWNQ-FMIVXFBMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "482.96162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H17Br2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NNC=C2C=C(C=C(C2=O)Br)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NN/C=C/2\C=C(C=C(C2=O)Br)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 { 873, 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 "480.96367"
}
},
count {
heavy-atom 26,
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
}
}
}