PC-Compounds ::= {
{
id {
id cid 53239944
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
12,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
16,
22,
10,
12,
28,
9,
19,
13,
19,
6,
13,
34,
20,
25,
26,
9,
11,
12,
10,
13,
14,
15,
27,
16,
29,
17,
30,
18,
18,
31,
32,
33,
21,
35,
23,
24,
36,
37,
38,
25,
39,
26,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 20,
rtop 21,
rbottom 35,
parity any,
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
},
conformers {
{
x {
{ 98547, 10, -4 },
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 7587, 10, -3 },
{ 786, 10, -2 },
{ 54641, 10, -4 },
{ 85655, 10, -4 },
{ 69192, 10, -4 },
{ 88762, 10, -4 },
{ 72298, 10, -4 },
{ 82083, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 101653, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 848, 10, -2 },
{ 7469, 10, -3 },
{ 89796, 10, -4 },
{ 63125, 10, -4 },
{ 68158, 10, -4 },
{ 84009, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 107547, 10, -4 },
{ 10358, 10, -3 },
{ 9576, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 38338, 10, -4 },
{ -891, 10, -4 },
{ 17156, 10, -4 },
{ 2156, 10, -4 },
{ -12844, 10, -4 },
{ -17844, 10, -4 },
{ -42844, 10, -4 },
{ 15204, 10, -4 },
{ 12156, 10, -4 },
{ 2156, 10, -4 },
{ 24709, 10, -4 },
{ 7156, 10, -4 },
{ -2844, 10, -4 },
{ 26771, 10, -4 },
{ 32152, 10, -4 },
{ 36276, 10, -4 },
{ 41657, 10, -4 },
{ 43719, 10, -4 },
{ 12156, 10, -4 },
{ -27844, 10, -4 },
{ -32844, 10, -4 },
{ 47844, 10, -4 },
{ -27844, 10, -4 },
{ -42844, 10, -4 },
{ -32844, 10, -4 },
{ -47844, 10, -4 },
{ 7156, 10, -4 },
{ -6784, 10, -4 },
{ 22156, 10, -4 },
{ 30873, 10, -4 },
{ 46272, 10, -4 },
{ 49612, 10, -4 },
{ 15256, 10, -4 },
{ -15944, 10, -4 },
{ -30944, 10, -4 },
{ 45918, 10, -4 },
{ 53737, 10, -4 },
{ 4977, 10, -3 },
{ -21644, 10, -4 },
{ -45944, 10, -4 },
{ -29744, 10, -4 },
{ -54044, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
7,
7,
8,
8,
9,
10,
11,
11,
14,
15,
16,
17,
21,
21,
23,
24
},
aid2 {
10,
12,
9,
19,
13,
19,
20,
25,
26,
9,
12,
10,
13,
14,
15,
16,
17,
18,
18,
23,
24,
25,
26
}
}
}
}
}
},
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 { 469, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA0000000000000000000000000000001600000003C58
8000000000005801FE00001E00180000000C0CC19E063FF6B6EB9400A00336676400928C2D3132
A01DD9A03E7C988C6EE2C4F9DB9434286CC813C8E82790D0F30E80000100000000000000020000
000000000000000000'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 "7-(3-methoxyphenyl)-N-(4-pyridylmethyleneamino)-5H-pyrrolo
[3,2-d]pyrimidin-4-amine"
},
{
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 "7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-py
rrolo[3,2-d]pyrimidin-4-amine"
},
{
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 "7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino
)-5H-pyrrolo[3,2-d]pyrimidin-4-amine"
},
{
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 "7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-py
rrolo[3,2-d]pyrimidin-4-amine"
},
{
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 "7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-py
rrolo[3,2-d]pyrimidin-4-amine"
},
{
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 "[7-(3-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-(4-p
yridylmethyleneamino)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H16N6O/c1-26-15-4-2-3-14(9-15)16-11-21-18-17(1
6)22-12-23-19(18)25-24-10-13-5-7-20-8-6-13/h2-12,21H,1H3,(H,22,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMOZGQKWFWKZJV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "344.13855916"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H16N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4"
},
{
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 { 881, 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 "344.13855916"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}