PC-Compounds ::= {
{
id {
id cid 68495762
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
11,
14,
9,
14,
30,
11,
33,
34,
18,
21,
7,
8,
11,
23,
9,
24,
25,
10,
26,
27,
28,
29,
12,
13,
15,
31,
16,
32,
18,
17,
35,
17,
36,
37,
19,
20,
38,
22,
39,
22,
40,
41
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 112, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 162, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
10,
10,
12,
13,
15,
16,
18,
19,
20,
21
},
aid2 {
18,
21,
7,
12,
13,
15,
16,
17,
17,
19,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 367, 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 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 7
},
{
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 '00000371E07B30000000000000000000000000000000000000003C40
0000000000000001C000001E00100000000D08C19E043C8092C81000A803357754008280203702
2008D8A1B864D80860F2C095B1942108609600C8C9871C88C08E00000000000000000000000000
000000000000000000'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-[(3S)-4-amino-3-benzyl-4-oxo-butyl]pyridine-2-carboxamide"
},
{
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-[(3S)-4-amino-4-oxo-3-(phenylmethyl)butyl]-2-pyridinecar
boxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S)-4-amino-3-benzyl-4-oxobutyl]pyridine
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S)-4-amino-3-benzyl-4-oxobutyl]pyridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S)-4-azanyl-4-oxidanylidene-3-(phenylmethyl)butyl]pyr
idine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(3S)-4-amino-3-benzyl-4-keto-butyl]picolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H19N3O2/c18-16(21)14(12-13-6-2-1-3-7-13)9-11-2
0-17(22)15-8-4-5-10-19-15/h1-8,10,14H,9,11-12H2,(H2,18,21)(H,20,22)/t14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YCHZMJGYQVFQJY-CQSZACIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "297.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "297.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)CC(CCNC(=O)C2=CC=CC=N2)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C[C@@H](CCNC(=O)C2=CC=CC=N2)C(=O)N"
},
{
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 { 851, 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 "297.147726857"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}