PC-Compounds ::= {
{
id {
id cid 70282674
},
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,
45
},
element {
cl,
o,
n,
n,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
12,
13,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23
},
aid2 {
45,
15,
6,
7,
12,
10,
14,
13,
15,
35,
8,
24,
25,
9,
26,
27,
10,
28,
29,
10,
11,
13,
30,
31,
32,
33,
14,
34,
16,
19,
20,
18,
21,
22,
23,
36,
37,
21,
38,
22,
39,
40,
41,
42,
43,
44
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 52655, 10, -4 },
{ 48671, 10, -4 },
{ 101312, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 101312, 10, -4 },
{ 92251, 10, -4 },
{ 92251, 10, -4 },
{ 83312, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 109953, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 10742, 10, -3 },
{ 103402, 10, -4 },
{ 88205, 10, -4 },
{ 96187, 10, -4 },
{ 96187, 10, -4 },
{ 88205, 10, -4 },
{ 74651, 10, -4 },
{ 106832, 10, -4 },
{ 11531, 10, -3 },
{ 113073, 10, -4 },
{ 60622, 10, -4 },
{ 57331, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 3135, 10, -3 },
{ 4538, 10, -3 },
{ 1732, 10, -3 },
{ 3135, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 62655, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 61417, 10, -4 },
{ 51209, 10, -4 },
{ 66417, 10, -4 },
{ 46417, 10, -4 },
{ 61625, 10, -4 },
{ 4607, 10, -3 },
{ 66763, 10, -4 },
{ 51417, 10, -4 },
{ 61417, 10, -4 },
{ 46417, 10, -4 },
{ 46175, 10, -4 },
{ 51417, 10, -4 },
{ 61417, 10, -4 },
{ 51417, 10, -4 },
{ 46417, 10, -4 },
{ 36417, 10, -4 },
{ 31417, 10, -4 },
{ 51417, 10, -4 },
{ 36417, 10, -4 },
{ 46417, 10, -4 },
{ 31417, 10, -4 },
{ 36417, 10, -4 },
{ 60564, 10, -4 },
{ 67462, 10, -4 },
{ 41372, 10, -4 },
{ 4128, 10, -3 },
{ 71554, 10, -4 },
{ 71461, 10, -4 },
{ 40217, 10, -4 },
{ 40818, 10, -4 },
{ 43055, 10, -4 },
{ 51533, 10, -4 },
{ 64517, 10, -4 },
{ 40217, 10, -4 },
{ 26667, 10, -4 },
{ 26667, 10, -4 },
{ 57617, 10, -4 },
{ 33317, 10, -4 },
{ 49517, 10, -4 },
{ 25217, 10, -4 },
{ 41786, 10, -4 },
{ 39517, 10, -4 },
{ 31048, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
9,
9,
11,
13,
16,
16,
17,
17,
19,
20
},
aid2 {
10,
14,
10,
11,
13,
14,
19,
20,
21,
22,
21,
22
}
}
}
}
}
},
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 { 379, 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 3
},
{
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 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 '00000371E07B20000400000000000000000000000000000000003C58
80000000000000B1C000001E00100000000C08C19E043EC093C81000A803357754008280203512
2008D8213874D80860F2C0D591942108609400C8C9871888C08E40000000000000008000000000
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)b
enzamide;hydrochloride"
},
{
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)b
enzamide;hydrochloride"
},
{
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-napht
hyridin-3-yl)benzamide;hydrochloride"
},
{
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)b
enzamide;hydrochloride"
},
{
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)b
enzamide;hydrochloride"
},
{
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 "4-ethyl-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)b
enzamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N3O.ClH/c1-3-13-4-6-14(7-5-13)18(22)20-16-1
0-15-12-21(2)9-8-17(15)19-11-16;/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,22);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTLIRHPPBVCCOX-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.1451400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C)N=C2.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)C(=O)NC2=CC3=C(CCN(C3)C)N=C2.Cl"
},
{
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 { 452, 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 "331.1451400"
}
},
count {
heavy-atom 23,
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 2,
tautomers -1
}
}
}