PC-Compounds ::= {
{
id {
id cid 46500447
},
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
},
element {
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
19,
7,
7,
33,
51,
33,
12,
13,
34,
14,
9,
19,
44,
27,
11,
12,
15,
13,
16,
14,
19,
18,
17,
35,
20,
21,
18,
22,
36,
23,
37,
24,
38,
39,
40,
41,
25,
42,
25,
43,
45,
27,
28,
29,
46,
30,
33,
31,
47,
32,
48,
32,
49,
50
},
order {
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 8,
right 27,
rtop 26,
rbottom 46,
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
},
conformers {
{
x {
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5855, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71279, 10, -4 },
{ 51871, 10, -4 },
{ 68335, 10, -4 },
{ 2, 10, 0 },
{ 54978, 10, -4 },
{ 71441, 10, -4 },
{ 64763, 10, -4 },
{ 101279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 101279, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 45804, 10, -4 },
{ 72475, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 50837, 10, -4 },
{ 77508, 10, -4 },
{ 73179, 10, -4 },
{ 66689, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 119379, 10, -4 },
{ 119379, 10, -4 },
{ 127479, 10, -4 },
{ 112479, 10, -4 }
},
y {
{ 3369, 10, -4 },
{ -30291, 10, -4 },
{ -30291, 10, -4 },
{ 3369, 10, -4 },
{ -5291, 10, -4 },
{ -13338, 10, -4 },
{ -25291, 10, -4 },
{ -13951, 10, -4 },
{ -13951, 10, -4 },
{ -291, 10, -4 },
{ 2756, 10, -4 },
{ -10291, 10, -4 },
{ -5291, 10, -4 },
{ -15291, 10, -4 },
{ 4709, 10, -4 },
{ 12261, 10, -4 },
{ -291, 10, -4 },
{ -10291, 10, -4 },
{ -5291, 10, -4 },
{ 19704, 10, -4 },
{ 14324, 10, -4 },
{ 4709, 10, -4 },
{ 2921, 10, -3 },
{ 23829, 10, -4 },
{ 31272, 10, -4 },
{ -22612, 10, -4 },
{ -22612, 10, -4 },
{ -13951, 10, -4 },
{ -31272, 10, -4 },
{ -13951, 10, -4 },
{ -31272, 10, -4 },
{ -22612, 10, -4 },
{ -5291, 10, -4 },
{ -19232, 10, -4 },
{ 10909, 10, -4 },
{ -13391, 10, -4 },
{ 18426, 10, -4 },
{ 9709, 10, -4 },
{ 10078, 10, -4 },
{ 7809, 10, -4 },
{ -66, 10, -3 },
{ 33824, 10, -4 },
{ 25107, 10, -4 },
{ -19321, 10, -4 },
{ 37165, 10, -4 },
{ -27981, 10, -4 },
{ -36641, 10, -4 },
{ -8582, 10, -4 },
{ -36641, 10, -4 },
{ -22612, 10, -4 },
{ 3369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
10,
10,
11,
12,
14,
15,
16,
16,
17,
20,
21,
23,
24,
26,
26,
28,
29,
30,
31
},
aid2 {
12,
13,
11,
12,
15,
13,
14,
18,
17,
20,
21,
18,
23,
24,
25,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 762, 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 6
},
{
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 3
},
{
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 5
},
{
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 '00000371E07BB8000000000000000000000000000001600000003060
C000000000005801F400001E001C0800000C08C19E0432C8F2FBD200A90335F35F009280202712
203A9921A07CDA0866F2C095B194710864C881C8D98798C9E09E88000240001200201000048000
240040000000000000'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 "2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hy
drazono]methyl]benzoic 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 "2-[(E)-[[(5-methyl-7-nitro-3-phenyl-1H-indol-2-yl)-oxometh
yl]hydrazinylidene]methyl]benzoic 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 "2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole
-2-carbonyl)hydrazinylidene]methyl]benzoic 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 "2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hy
drazinylidene]methyl]benzoic 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 "2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indol-2-yl)carbonylh
ydrazinylidene]methyl]benzoic 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 "2-[(E)-[(5-methyl-7-nitro-3-phenyl-1H-indole-2-carbonyl)hy
drazono]methyl]benzoic 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/C24H18N4O5/c1-14-11-18-20(15-7-3-2-4-8-15)22(26-2
1(18)19(12-14)28(32)33)23(29)27-25-13-16-9-5-6-10-17(16)24(30)31/h2-13,26H,1H3
,(H,27,29)(H,30,31)/b25-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LSTBSWLNZNIPAD-DHRITJCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "442.12771969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H18N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2C3=CC=CC=C3)C(=O)NN=CC4
=CC=CC=C4C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C(=C1)[N+](=O)[O-])NC(=C2C3=CC=CC=C3)C(=O)N/N=C/
C4=CC=CC=C4C(=O)O"
},
{
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 { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.12771969"
}
},
count {
heavy-atom 33,
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
}
}
}