PC-Compounds ::= {
{
id {
id cid 49795456
},
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
},
element {
o,
n,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
18,
4,
7,
9,
9,
12,
16,
18,
20,
21,
16,
22,
30,
8,
12,
10,
13,
14,
11,
23,
15,
18,
24,
17,
25,
19,
26,
17,
27,
19,
28,
29,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 47175, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 60066, 10, -4 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 6721, 10, -3 },
{ 54641, 10, -4 },
{ 60531, 10, -4 },
{ 63638, 10, -4 },
{ 69939, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 73423, 10, -4 },
{ 3732, 10, -3 },
{ 80102, 10, -4 },
{ 5696, 10, -3 },
{ 3732, 10, -3 },
{ 53388, 10, -4 },
{ 69851, 10, -4 },
{ 2, 10, 0 },
{ 54465, 10, -4 },
{ 76139, 10, -4 },
{ 81136, 10, -4 },
{ 45981, 10, -4 },
{ 75349, 10, -4 },
{ 86168, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 48773, 10, -4 },
{ 49247, 10, -4 },
{ 58002, 10, -4 },
{ 68573, 10, -4 },
{ 75918, 10, -4 },
{ 7113, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -15436, 10, -4 },
{ 19446, 10, -4 },
{ 32493, 10, -4 },
{ 14446, 10, -4 },
{ -27003, 10, -4 },
{ 14446, 10, -4 },
{ 16399, 10, -4 },
{ 6893, 10, -4 },
{ 29446, 10, -4 },
{ -55, 10, -3 },
{ -10055, 10, -4 },
{ 24446, 10, -4 },
{ 4831, 10, -4 },
{ 34446, 10, -4 },
{ -12117, 10, -4 },
{ 19446, 10, -4 },
{ -4674, 10, -4 },
{ -17498, 10, -4 },
{ 29446, 10, -4 },
{ -34446, 10, -4 },
{ -29065, 10, -4 },
{ 19446, 10, -4 },
{ 729, 10, -4 },
{ 24446, 10, -4 },
{ 9446, 10, -4 },
{ 40646, 10, -4 },
{ -1801, 10, -3 },
{ -5952, 10, -4 },
{ 32546, 10, -4 },
{ 8246, 10, -4 },
{ -30305, 10, -4 },
{ -39061, 10, -4 },
{ -38587, 10, -4 },
{ -35132, 10, -4 },
{ -30344, 10, -4 },
{ -22998, 10, -4 },
{ 24815, 10, -4 },
{ 22546, 10, -4 },
{ 14077, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
2,
3,
3,
4,
7,
8,
8,
9,
10,
11,
13,
14,
15,
16
},
aid2 {
4,
7,
9,
9,
12,
16,
12,
10,
13,
14,
11,
15,
17,
19,
17,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 402, 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 1
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C40
0000000000005801F000001E00180000000C08C19F043FB09FC81000AA033777740092842F3512
A01DD8A13874D88868F2C09D9194A108789A02C8C9A71889C09E00000200000000000000040000
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 "N,N-dimethyl-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-y
l]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 "N,N-dimethyl-3-[6-(methylamino)-3-imidazo[1,2-b]pyridaziny
l]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 "N,N-dimethyl-3-[6-(methylamino)imidazo[1,2-b
]pyridazin-3-yl]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 "N,N-dimethyl-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-y
l]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,N-dimethyl-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-y
l]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 "N,N-dimethyl-3-[6-(methylamino)imidazo[1,2-b]pyridazin-3-y
l]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/C16H17N5O/c1-17-14-7-8-15-18-10-13(21(15)19-14)11
-5-4-6-12(9-11)16(22)20(2)3/h4-10H,1-3H3,(H,17,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XVAIOXNKXFUHRZ-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 { 18, 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 "295.14331018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC1=NN2C(=NC=C2C3=CC(=CC=C3)C(=O)N(C)C)C=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC1=NN2C(=NC=C2C3=CC(=CC=C3)C(=O)N(C)C)C=C1"
},
{
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 { 625, 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 "295.14331018"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}