PC-Compounds ::= {
{
id {
id cid 57060110
},
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
},
element {
o,
o,
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,
5,
6,
6,
6,
7,
7,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
8,
9,
6,
8,
9,
5,
8,
28,
7,
24,
25,
10,
26,
27,
11,
12,
13,
29,
30,
31,
14,
32,
15,
33,
17,
34,
18,
35,
18,
36,
17,
19,
20,
37,
38,
21,
39,
22,
40,
23,
41,
23,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 9,
lbottom 34,
right 17,
rtop 16,
rbottom 37,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 4269, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -156, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 144, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 306, 10, -2 },
{ -537, 10, -2 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
12,
13,
14,
15,
16,
16,
19,
20,
21,
22
},
aid2 {
11,
12,
14,
15,
17,
18,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 408, 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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
00000000000000014000001E00100000000C00C19804330083C000008802215210008200002000
000888800804C88820228091118420086887228889871080000E00000000000000000000000000
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-(benzylcarbamoyl)-N-ethyl-3-phenyl-prop-2-enamide"
},
{
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-ethyl-N-[oxo-[(phenylmethyl)amino]methyl]-3-phenyl-2-pro
penamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(benzylcarbamoyl)-N-ethyl-3-phenylprop-2-e
namide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(benzylcarbamoyl)-N-ethyl-3-phenylprop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethyl-3-phenyl-N-[(phenylmethyl)carbamoyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(benzylcarbamoyl)-N-ethyl-3-phenyl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H20N2O2/c1-2-21(18(22)14-13-16-9-5-3-6-10-16)1
9(23)20-15-17-11-7-4-8-12-17/h3-14H,2,15H2,1H3,(H,20,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "POUXDBHCJTZULF-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 { 38, 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 "308.152477885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H20N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(C(=O)C=CC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(C(=O)C=CC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2"
},
{
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 { 494, 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 "308.152477885"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}