PC-Compounds ::= {
{
id {
id cid 3058746
},
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 {
cl,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23
},
aid2 {
24,
11,
6,
9,
12,
7,
11,
14,
8,
9,
7,
8,
25,
26,
10,
15,
19,
20,
13,
17,
29,
16,
27,
28,
30,
31,
32,
18,
33,
21,
34,
35,
18,
36,
37,
22,
38,
23,
39,
40,
41,
42,
24,
43,
24,
44
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 92619, 10, -4 },
{ 56103, 10, -4 },
{ 3732, 10, -3 },
{ 43211, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 46318, 10, -4 },
{ 2866, 10, -3 },
{ 39639, 10, -4 },
{ 33426, 10, -4 },
{ 2866, 10, -3 },
{ 42746, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 36067, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 3417, 10, -3 },
{ 35814, 10, -4 },
{ 2866, 10, -3 },
{ 32147, 10, -4 },
{ 27359, 10, -4 },
{ 34704, 10, -4 },
{ 2866, 10, -3 },
{ 48215, 10, -4 },
{ 46571, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 40682, 10, -4 },
{ 31927, 10, -4 },
{ 31453, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 }
},
y {
{ -24446, 10, -4 },
{ 12117, 10, -4 },
{ -19446, 10, -4 },
{ 55, 10, -3 },
{ -32493, 10, -4 },
{ -16399, 10, -4 },
{ -6893, 10, -4 },
{ -24446, 10, -4 },
{ -29446, 10, -4 },
{ -24446, 10, -4 },
{ 10055, 10, -4 },
{ -14446, 10, -4 },
{ 17498, 10, -4 },
{ -1513, 10, -4 },
{ -34446, 10, -4 },
{ 27003, 10, -4 },
{ -19446, 10, -4 },
{ -29446, 10, -4 },
{ -15786, 10, -4 },
{ -33106, 10, -4 },
{ 34446, 10, -4 },
{ -15786, 10, -4 },
{ -33106, 10, -4 },
{ -24446, 10, -4 },
{ -9814, 10, -4 },
{ -2014, 10, -4 },
{ 20418, 10, -4 },
{ 12619, 10, -4 },
{ -8246, 10, -4 },
{ 4554, 10, -4 },
{ -2791, 10, -4 },
{ -7579, 10, -4 },
{ -40646, 10, -4 },
{ 24083, 10, -4 },
{ 31882, 10, -4 },
{ -16346, 10, -4 },
{ -32546, 10, -4 },
{ -10416, 10, -4 },
{ -38476, 10, -4 },
{ 38587, 10, -4 },
{ 39061, 10, -4 },
{ 30305, 10, -4 },
{ -10416, 10, -4 },
{ -38476, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
5,
5,
6,
9,
10,
10,
12,
15,
17,
19,
20,
22,
23
},
aid2 {
6,
9,
12,
8,
9,
8,
15,
19,
20,
17,
18,
18,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 425, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B20000400000000000000000000000001600000003C40
0000000000005801F000001E02000000000C0AC19F243FB09F0C1800A8033777740082802D3117
A009D8213876988868F2C1DB91942008688602C8C8271080800E04000000000000000800000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N
-methyl-butanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)-3-imidazo[1,2-a]pyridinyl]methyl]-N
-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]me
thyl]-N-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N
-methylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N
-methyl-butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N
-methyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15
(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LIFDPEORUVTOCP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.1294900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)N(C)CC1=C(N=C2N1C=CC=C2)C3=CC=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)N(C)CC1=C(N=C2N1C=CC=C2)C3=CC=C(C=C3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 376, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.1294900"
}
},
count {
heavy-atom 24,
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
}
}
}