PC-Compounds ::= {
{
id {
id cid 43564694
},
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
},
element {
o,
n,
n,
n,
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,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19
},
aid2 {
8,
6,
8,
11,
9,
18,
10,
32,
33,
7,
8,
20,
21,
9,
22,
23,
10,
12,
15,
13,
24,
25,
26,
14,
27,
16,
28,
16,
29,
17,
30,
31,
19,
34,
19,
35,
36
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 6001, 10, -3 }
},
y {
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 15369, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ 219, 10, -2 },
{ -462, 10, -2 },
{ -231, 10, -2 },
{ -138, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
7,
9,
10,
12,
13,
14,
15,
17,
18
},
aid2 {
9,
18,
10,
12,
15,
13,
14,
16,
16,
17,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 295, 10, 0 }
},
{
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 1
},
{
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 4
},
{
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 '00000371E07320000000000000000000000000000000000000003C40
0000000000000001C000001E00100000000C08C19E043EC093481000A803357754008280203102
2008D8213864980860F2C09591942008609600C8C8071C88808E00000000000200000000000000
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 "2-(2-aminophenyl)-N-methyl-N-(2-pyridylmethyl)acetamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-(2-pyridinylmethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-aminophenyl)-N-methyl-N-(pyridin-2-ylme
thyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-aminophenyl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-aminophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-aminophenyl)-N-methyl-N-(2-pyridylmethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H17N3O/c1-18(11-13-7-4-5-9-17-13)15(19)10-12-6
-2-3-8-14(12)16/h2-9H,10-11,16H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BDRLQJJKQYKNQW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 11, 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 "255.137162174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H17N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "255.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=N1)C(=O)CC2=CC=CC=C2N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=N1)C(=O)CC2=CC=CC=C2N"
},
{
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 { 592, 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 "255.137162174"
}
},
count {
heavy-atom 19,
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
}
}
}