PC-Compounds ::= {
{
id {
id cid 5389026
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
10,
15,
21,
30,
27,
31,
9,
11,
16,
15,
44,
45,
22,
8,
9,
10,
13,
14,
32,
33,
34,
12,
12,
35,
36,
17,
15,
22,
18,
19,
37,
38,
39,
20,
40,
21,
41,
23,
42,
25,
26,
24,
24,
43,
46,
27,
47,
28,
48,
29,
29,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 13,
bottom 14,
below 32,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 11,
right 17,
rtop 20,
rbottom 40,
parity same,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45799, 10, -4 },
{ 72641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 81282, 10, -4 },
{ 63465, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54747, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54632, 10, -4 },
{ 46146, 10, -4 },
{ 45914, 10, -4 },
{ 37428, 10, -4 },
{ 37312, 10, -4 },
{ 2866, 10, -3 },
{ 37081, 10, -4 },
{ 40611, 10, -4 },
{ 59534, 10, -4 },
{ 67517, 10, -4 },
{ 7875, 10, -3 },
{ 74732, 10, -4 },
{ 78161, 10, -4 },
{ 86639, 10, -4 },
{ 84403, 10, -4 },
{ 68798, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 59965, 10, -4 },
{ 46217, 10, -4 },
{ 32095, 10, -4 },
{ 31908, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 40119, 10, -4 },
{ 31676, 10, -4 },
{ 34043, 10, -4 }
},
y {
{ 7478, 10, -4 },
{ -42522, 10, -4 },
{ 47622, 10, -4 },
{ -773, 10, -3 },
{ 7478, 10, -4 },
{ -17522, 10, -4 },
{ -7522, 10, -4 },
{ -12522, 10, -4 },
{ -12868, 10, -4 },
{ 2478, 10, -4 },
{ 2687, 10, -4 },
{ 7825, 10, -4 },
{ -7522, 10, -4 },
{ -22522, 10, -4 },
{ 2478, 10, -4 },
{ -12763, 10, -4 },
{ 17824, 10, -4 },
{ -27522, 10, -4 },
{ -27522, 10, -4 },
{ 22724, 10, -4 },
{ -37522, 10, -4 },
{ -12522, 10, -4 },
{ -37522, 10, -4 },
{ -42522, 10, -4 },
{ 32723, 10, -4 },
{ 17624, 10, -4 },
{ 37623, 10, -4 },
{ 22524, 10, -4 },
{ 32523, 10, -4 },
{ -52522, 10, -4 },
{ 52522, 10, -4 },
{ -15622, 10, -4 },
{ -17566, 10, -4 },
{ -17658, 10, -4 },
{ 1626, 10, -4 },
{ 8523, 10, -4 },
{ -1812, 10, -3 },
{ -15884, 10, -4 },
{ -7406, 10, -4 },
{ 20986, 10, -4 },
{ -24422, 10, -4 },
{ -24422, 10, -4 },
{ -40622, 10, -4 },
{ 4378, 10, -4 },
{ 13678, 10, -4 },
{ -48722, 10, -4 },
{ 35885, 10, -4 },
{ 11424, 10, -4 },
{ 19362, 10, -4 },
{ 35561, 10, -4 },
{ -52522, 10, -4 },
{ -58722, 10, -4 },
{ -52522, 10, -4 },
{ 57926, 10, -4 },
{ 55559, 10, -4 },
{ 47117, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
14,
14,
18,
19,
20,
20,
21,
23,
25,
26,
27,
28
},
aid2 {
14,
18,
19,
21,
23,
25,
26,
24,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 821, 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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
81000000000000814000001E00100000000D04C19806320683400400900620424000A208002020
000888000E08890CA62284B11A8C302026C01188A80F90C0F00E80000100000000000000020000
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 "(8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methy
lene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile"
},
{
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 "(8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methy
lidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxypheny
l)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonit
rile"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methy
lidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(8Z)-2-azanyl-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)meth
ylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(8Z)-2-amino-8-m-anisylidene-4-(3-methoxyphenyl)-6-methyl-
5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H25N3O3/c1-28-14-18(10-16-6-4-8-19(11-16)29-2)
24-22(15-28)23(21(13-26)25(27)31-24)17-7-5-9-20(12-17)30-3/h4-12,23H,14-15,27H
2,1-3H3/b18-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZPMATXMHRCGCMY-ZDLGFXPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CC(=CC2=CC(=CC=C2)OC)C3=C(C1)C(C(=C(O3)N)C#N)C4=CC(=CC=
C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1C/C(=C/C2=CC(=CC=C2)OC)/C3=C(C1)C(C(=C(O3)N)C#N)C4=CC(=
CC=C4)OC"
},
{
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 { 807, 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 "415.18959167"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}