PC-Compounds ::= {
{
id {
id cid 5417607
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
12,
13,
13,
18,
19,
6,
11,
28,
19,
33,
23,
24,
10,
11,
13,
10,
12,
14,
25,
16,
15,
17,
26,
18,
27,
29,
30,
31,
18,
32,
20,
21,
22,
23,
34,
24,
35,
36,
37
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 10,
lbottom 13,
right 11,
rtop 5,
rbottom 16,
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
},
conformers {
{
x {
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 2, 10, 0 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 107263, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 67252, 10, -4 },
{ 78182, 10, -4 },
{ 86651, 10, -4 },
{ 84382, 10, -4 },
{ 23284, 10, -4 },
{ 86651, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 112632, 10, -4 }
},
y {
{ -32327, 10, -4 },
{ -32327, 10, -4 },
{ -32568, 10, -4 },
{ 17673, 10, -4 },
{ -2327, 10, -4 },
{ 2673, 10, -4 },
{ 27673, 10, -4 },
{ -17327, 10, -4 },
{ -17327, 10, -4 },
{ -12327, 10, -4 },
{ -12327, 10, -4 },
{ -27327, 10, -4 },
{ -27327, 10, -4 },
{ -1198, 10, -3 },
{ -32673, 10, -4 },
{ -17327, 10, -4 },
{ -17118, 10, -4 },
{ -27535, 10, -4 },
{ 12673, 10, -4 },
{ 17673, 10, -4 },
{ 27673, 10, -4 },
{ 12673, 10, -4 },
{ 32673, 10, -4 },
{ 17673, 10, -4 },
{ -6127, 10, -4 },
{ -578, 10, -3 },
{ -38873, 10, -4 },
{ 773, 10, -4 },
{ -22696, 10, -4 },
{ -20427, 10, -4 },
{ -11957, 10, -4 },
{ -13998, 10, -4 },
{ -427, 10, -4 },
{ 30773, 10, -4 },
{ 6473, 10, -4 },
{ 38873, 10, -4 },
{ 14573, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
9,
9,
20,
20,
21,
22
},
aid2 {
12,
13,
23,
24,
10,
13,
10,
12,
21,
22,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 709, 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 6
},
{
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 2
},
{
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 3
},
{
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 '00000371C07B38000000000000000000000000000000000000002C40
80000000000000818000001E00180000000C0CC19A043E88926A1400A802B5F75C008288203522
221AF8213864D8082472C0B59186310860D000C8E9C61400000A00000000000000000000000000
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
'-[(1E)-1-(2,7-dioxochromen-3-ylidene)ethyl]pyridine-4-carbohydrazide"
},
{
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
'-[(1E)-1-(2,7-dioxo-1-benzopyran-3-ylidene)ethyl]-4-pyridinecarbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(1E)-1-(2,7-dioxochromen-3-ylidene)
ethyl]pyridine-4-carbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1E)-1-(2,7-dioxochromen-3-ylidene)ethyl]pyridine-4-carbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1E)-1-[2,7-bis(oxidanylidene)chromen-3-ylidene]ethyl]pyridine-4-carbohydra
zide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1E)-1-(2,7-diketochromen-3-ylidene)ethyl]isonicotinohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H13N3O4/c1-10(19-20-16(22)11-4-6-18-7-5-11)14-
8-12-2-3-13(21)9-15(12)24-17(14)23/h2-9,19H,1H3,(H,20,22)/b14-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BTDFOCUYFRJJHT-GXDHUFHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 16, 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 "323.09060590"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H13N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=C1C=C2C=CC(=O)C=C2OC1=O)NNC(=O)C3=CC=NC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C(=C\1/C=C2C=CC(=O)C=C2OC1=O)/NNC(=O)C3=CC=NC=C3"
},
{
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 { 974, 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 "323.09060590"
}
},
count {
heavy-atom 24,
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
}
}
}