PC-Compounds ::= {
{
id {
id cid 56642899
},
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
},
element {
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21,
23,
23,
24,
24,
25,
26,
27
},
aid2 {
25,
43,
26,
44,
22,
8,
10,
15,
6,
20,
22,
39,
8,
9,
11,
12,
10,
13,
14,
16,
28,
17,
29,
18,
30,
19,
31,
32,
33,
34,
17,
20,
35,
19,
36,
37,
38,
22,
23,
24,
26,
40,
25,
41,
27,
27,
42
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 20,
rtop 16,
rbottom 38,
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
},
conformers {
{
x {
{ 133136, 10, -4 },
{ 107304, 10, -4 },
{ 103359, 10, -4 },
{ 45274, 10, -4 },
{ 8378, 10, -3 },
{ 90443, 10, -4 },
{ 50274, 10, -4 },
{ 53364, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 57123, 10, -4 },
{ 63518, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 45274, 10, -4 },
{ 67328, 10, -4 },
{ 70547, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 73991, 10, -4 },
{ 106895, 10, -4 },
{ 100232, 10, -4 },
{ 103768, 10, -4 },
{ 116684, 10, -4 },
{ 123347, 10, -4 },
{ 110431, 10, -4 },
{ 12022, 10, -3 },
{ 55139, 10, -4 },
{ 65365, 10, -4 },
{ 35408, 10, -4 },
{ 25182, 10, -4 },
{ 51474, 10, -4 },
{ 45274, 10, -4 },
{ 39074, 10, -4 },
{ 76607, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 72052, 10, -4 },
{ 88504, 10, -4 },
{ 97699, 10, -4 },
{ 118623, 10, -4 },
{ 124351, 10, -4 },
{ 137267, 10, -4 },
{ 111435, 10, -4 }
},
y {
{ -12554, 10, -4 },
{ -35634, 10, -4 },
{ 7776, 10, -4 },
{ 30258, 10, -4 },
{ 3693, 10, -4 },
{ -3764, 10, -4 },
{ 14869, 10, -4 },
{ 2438, 10, -3 },
{ 14869, 10, -4 },
{ 2438, 10, -3 },
{ 7022, 10, -4 },
{ 26702, 10, -4 },
{ 7022, 10, -4 },
{ 26702, 10, -4 },
{ 40258, 10, -4 },
{ 9109, 10, -4 },
{ 19015, 10, -4 },
{ 9109, 10, -4 },
{ 19015, 10, -4 },
{ 1652, 10, -4 },
{ -918, 10, -3 },
{ -1723, 10, -4 },
{ -18678, 10, -4 },
{ -7138, 10, -4 },
{ -14596, 10, -4 },
{ -26136, 10, -4 },
{ -24094, 10, -4 },
{ 1148, 10, -4 },
{ 32621, 10, -4 },
{ 1148, 10, -4 },
{ 32621, 10, -4 },
{ 40258, 10, -4 },
{ 46458, 10, -4 },
{ 40258, 10, -4 },
{ 20328, 10, -4 },
{ 4485, 10, -4 },
{ 20328, 10, -4 },
{ -4237, 10, -4 },
{ -9653, 10, -4 },
{ -19944, 10, -4 },
{ -1249, 10, -4 },
{ -28718, 10, -4 },
{ -17178, 10, -4 },
{ -40258, 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
},
aid1 {
4,
4,
7,
7,
7,
8,
9,
9,
10,
11,
12,
13,
14,
16,
18,
21,
21,
23,
24,
25,
26
},
aid2 {
8,
10,
8,
9,
11,
12,
10,
13,
14,
16,
17,
18,
19,
17,
19,
23,
24,
26,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 559, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
C000000000005801FC00001E00180800000C0CC19E0432C6F36E1200A803357354009280202522
201AD8213E6CD80827F2C2959384710865C815C8D987BAE8D48E88000308000200001000061000
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 "3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methyleneamino
]benzamide"
},
{
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 "3,5-dihydroxy-N-[(E)-(9-methyl-3-carbazolyl)methylideneami
no]benzamide"
},
{
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 "3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)
methylideneamino]benzamide"
},
{
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 "3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methylideneami
no]benzamide"
},
{
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-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-3,5-bis(ox
idanyl)benzamide"
},
{
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 "3,5-dihydroxy-N-[(E)-(9-methylcarbazol-3-yl)methyleneamino
]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H17N3O3/c1-24-19-5-3-2-4-17(19)18-8-13(6-7-20(
18)24)12-22-23-21(27)14-9-15(25)11-16(26)10-14/h2-12,25-26H,1H3,(H,23,27)/b22-
12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NWKHKACZHWUEOR-WSDLNYQXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "359.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=C(C=C2)C=NNC(=O)C3=CC(=CC(=C3)O)O)C4=CC=CC=C41"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=C(C=C2)/C=N/NC(=O)C3=CC(=CC(=C3)O)O)C4=CC=CC=C41"
},
{
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 { 868, 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 "359.12699141"
}
},
count {
heavy-atom 27,
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
}
}
}