PC-Compounds ::= {
{
id {
id cid 56642876
},
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,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
22,
44,
18,
10,
13,
6,
16,
34,
19,
37,
20,
24,
9,
10,
15,
12,
16,
17,
14,
18,
19,
13,
27,
25,
22,
24,
21,
28,
23,
29,
20,
30,
26,
23,
31,
32,
33,
35,
36,
38,
39,
40,
41,
42,
43
},
order {
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 14,
lbottom 18,
right 19,
rtop 30,
rbottom 6,
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,
44
},
conformers {
{
x {
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 6935, 10, -3 },
{ 14643, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 6069, 10, -3 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 60881, 10, -4 },
{ 6935, 10, -3 },
{ 67081, 10, -4 },
{ 4976, 10, -3 },
{ 41291, 10, -4 },
{ 4356, 10, -3 },
{ 95331, 10, -4 }
},
y {
{ -4827, 10, -4 },
{ 25173, 10, -4 },
{ 20173, 10, -4 },
{ -39827, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ 40173, 10, -4 },
{ -24827, 10, -4 },
{ -19827, 10, -4 },
{ -34827, 10, -4 },
{ 20173, 10, -4 },
{ -24827, 10, -4 },
{ -34827, 10, -4 },
{ 25173, 10, -4 },
{ -1948, 10, -3 },
{ -9827, 10, -4 },
{ -40173, 10, -4 },
{ 25173, 10, -4 },
{ 10173, 10, -4 },
{ 35173, 10, -4 },
{ -24618, 10, -4 },
{ 20173, 10, -4 },
{ -35035, 10, -4 },
{ 35173, 10, -4 },
{ -39827, 10, -4 },
{ 40173, 10, -4 },
{ -21727, 10, -4 },
{ -1328, 10, -3 },
{ -46373, 10, -4 },
{ 7073, 10, -4 },
{ -21498, 10, -4 },
{ 15424, 10, -4 },
{ 15424, 10, -4 },
{ -7927, 10, -4 },
{ -38156, 10, -4 },
{ 38273, 10, -4 },
{ 8273, 10, -4 },
{ -45196, 10, -4 },
{ -42927, 10, -4 },
{ -34457, 10, -4 },
{ 45543, 10, -4 },
{ 43273, 10, -4 },
{ 34804, 10, -4 },
{ 22073, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
8,
8,
9,
10,
12,
15,
17,
21
},
aid2 {
10,
13,
9,
10,
15,
12,
17,
13,
21,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 668, 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 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 4
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C40
80000000000000B1F000001E00180800000C0CE19E0632C0F26A1200A803A57654008280202502
221AB8A13064D80834F2C0959184610864C000C8D9C79EC8C08E80000000000200000000000000
040000000000000000'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
'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-oxo-4-pyridylidene]methyl]-2-methyl-quino
line-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
'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-oxo-4-pyridinylidene]methyl]-2-methyl-4-q
uinolinecarbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-o
xopyridin-4-ylidene]methyl]-2-methylquinoline-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
'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-oxopyridin-4-ylidene]methyl]-2-methylquin
oline-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
'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-oxidanylidene-pyridin-4-ylidene]methyl]-2
-methyl-quinoline-4-carbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(Z)-(3-keto-2-methyl-5-methylol-4-pyridylidene)methyl]-2-methyl-cinchoninoh
ydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H18N4O3/c1-11-7-15(14-5-3-4-6-17(14)22-11)19(2
6)23-21-9-16-13(10-24)8-20-12(2)18(16)25/h3-9,21,24H,10H2,1-2H3,(H,23,26)/b16-
9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BUJUREYZCBUYLL-SXGWCWSVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 11, 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 "350.13789045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H18N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC2=CC=CC=C2C(=C1)C(=O)NNC=C3C(=CN=C(C3=O)C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC2=CC=CC=C2C(=C1)C(=O)NN/C=C\3/C(=CN=C(C3=O)C)CO"
},
{
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 { 104, 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 "350.13789045"
}
},
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
}
}
}