PC-Compounds ::= {
{
id {
id cid 57091852
},
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,
46
},
element {
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
10,
11,
16,
20,
7,
35,
36,
14,
16,
38,
20,
44,
45,
8,
9,
26,
11,
27,
28,
10,
13,
12,
29,
30,
16,
17,
18,
31,
15,
20,
32,
19,
33,
34,
18,
37,
39,
21,
22,
23,
40,
24,
41,
25,
42,
25,
43,
46
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 9,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 15,
bottom 20,
below 32,
parity any,
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,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 6895, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68834, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6895, 10, -3 },
{ 7801, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 7801, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 74289, 10, -4 },
{ 84119, 10, -4 },
{ 80101, 10, -4 },
{ 80101, 10, -4 },
{ 84119, 10, -4 },
{ 5135, 10, -3 },
{ 48059, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 74167, 10, -4 },
{ 63429, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ 129, 10, -2 },
{ -1754, 10, -4 },
{ -26754, 10, -4 },
{ 43592, 10, -4 },
{ -1754, 10, -4 },
{ -11754, 10, -4 },
{ 33593, 10, -4 },
{ 28454, 10, -4 },
{ 28246, 10, -4 },
{ 18246, 10, -4 },
{ 18038, 10, -4 },
{ 13246, 10, -4 },
{ 33246, 10, -4 },
{ -11754, 10, -4 },
{ -16754, 10, -4 },
{ 3246, 10, -4 },
{ 18246, 10, -4 },
{ 28246, 10, -4 },
{ -26754, 10, -4 },
{ -16754, 10, -4 },
{ -31754, 10, -4 },
{ -31754, 10, -4 },
{ -41754, 10, -4 },
{ -41754, 10, -4 },
{ -46754, 10, -4 },
{ 36744, 10, -4 },
{ 27393, 10, -4 },
{ 34291, 10, -4 },
{ 12201, 10, -4 },
{ 19099, 10, -4 },
{ 39446, 10, -4 },
{ -8654, 10, -4 },
{ -1783, 10, -3 },
{ -10928, 10, -4 },
{ 46754, 10, -4 },
{ 4663, 10, -3 },
{ 15146, 10, -4 },
{ 1346, 10, -4 },
{ 31346, 10, -4 },
{ -28654, 10, -4 },
{ -28654, 10, -4 },
{ -44854, 10, -4 },
{ -44854, 10, -4 },
{ -14854, 10, -4 },
{ -5554, 10, -4 },
{ -52954, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
9,
10,
12,
13,
14,
17,
19,
19,
21,
22,
23,
24
},
aid2 {
4,
10,
13,
12,
17,
18,
15,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 479, 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 4
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003460
80000000000000914000001E00100000000C2CE19806300682C004008802215210008208002420
000888818C0CC80C663684B53B963968E6F61188A98798C9E09E00000200000800000000040000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-amino-N-(2-amino-1-benzyl-2-oxo-ethyl)chromane-8-carboxa
mide"
},
{
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 "4-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3,4-dihydro-
2H-1-benzopyran-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3,4-d
ihydro-2H-chromene-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3,4-dihydro-
2H-chromene-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-azanyl-N-(1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl)
-3,4-dihydro-2H-chromene-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-amino-N-(2-amino-1-benzyl-2-keto-ethyl)chroman-8-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H21N3O3/c20-15-9-10-25-17-13(15)7-4-8-14(17)19
(24)22-16(18(21)23)11-12-5-2-1-3-6-12/h1-8,15-16H,9-11,20H2,(H2,21,23)(H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FDOOTKSHJBIFES-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 "339.15829154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H21N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1COC2=C(C1N)C=CC=C2C(=O)NC(CC3=CC=CC=C3)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 "C1COC2=C(C1N)C=CC=C2C(=O)NC(CC3=CC=CC=C3)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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.15829154"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}