PC-Compounds ::= {
{
id {
id cid 16409811
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
26,
3,
9,
32,
16,
17,
20,
37,
6,
16,
20,
20,
26,
9,
10,
12,
11,
14,
27,
15,
28,
29,
30,
31,
16,
18,
19,
15,
33,
34,
23,
25,
21,
35,
22,
36,
24,
38,
24,
39,
26,
40,
44,
41,
42,
43
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 2,
right 16,
rtop 5,
rbottom 13,
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 {
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 103312, 10, -4 }
},
y {
{ 375, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ -356, 10, -2 },
{ -194, 10, -2 },
{ -12131, 10, -4 },
{ -144, 10, -2 },
{ -22869, 10, -4 },
{ -44, 10, -2 },
{ -437, 10, -2 },
{ -356, 10, -2 },
{ 13, 10, -2 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ 94, 10, -2 },
{ 337, 10, -2 },
{ 256, 10, -2 },
{ 12869, 10, -4 },
{ 44, 10, -2 },
{ 2131, 10, -4 },
{ 256, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
9,
10,
11,
13,
13,
14,
17,
18,
19,
21,
22,
23
},
aid2 {
17,
20,
20,
26,
9,
10,
11,
14,
15,
18,
19,
15,
23,
21,
22,
24,
24,
26
}
}
}
}
}
},
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 { 63, 10, 1 }
},
{
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 3
},
{
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 5
},
{
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 '00000371E07BA0000000000000000000000000000000000000003060
80000000000000014000001E00180000000C0881980033C082E20000AA02277274009204012002
001988002064D88820A280999180200060980208C9471080000E00000000000200000000000000
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
'-(2-methylanilino)-N-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)imino]benzamidine"
},
{
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
'-(2-methylanilino)-N-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)imino]benzenecarboxim
idamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-(2-methylanilino)-N-[(6-methyl-4-oxo
-1H-pyrimidin-2-yl)imino]benzenecarboximidamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-(2-methylanilino)-N-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)imino]benzenecarboxim
idamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)imino]-N
'-[(2-methylphenyl)amino]benzenecarboximidamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(4-keto-6-methyl-1H-pyrimidin-2-yl)imino]-N
'-(o-toluidino)benzamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H18N6O/c1-13-8-6-7-11-16(13)22-23-18(15-9-4-3-
5-10-15)24-25-19-20-14(2)12-17(26)21-19/h3-12,22H,1-2H3,(H,20,21,26)/b23-18+,2
5-24?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YDMKVEVQVPPGCE-PCIKRKQGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "346.15420922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H18N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1NN=C(C2=CC=CC=C2)N=NC3=NC(=O)C=C(N3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1N/N=C(\C2=CC=CC=C2)/N=NC3=NC(=O)C=C(N3)C"
},
{
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 { 906, 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 "346.15420922"
}
},
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
}
}
}