PC-Compounds ::= {
{
id {
id cid 5351169
},
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
},
element {
o,
n,
n,
n,
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,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
17,
24,
9,
11,
32,
15,
18,
42,
20,
23,
6,
7,
25,
26,
8,
27,
28,
9,
10,
12,
29,
30,
14,
11,
31,
13,
16,
33,
34,
15,
35,
36,
37,
38,
17,
39,
40,
41,
19,
19,
20,
43,
21,
22,
44,
23,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 11,
lbottom 35,
right 15,
rtop 3,
rbottom 17,
parity same,
type planar
},
planar {
left 18,
ltop 3,
lbottom 19,
right 20,
rtop 4,
rbottom 21,
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
},
conformers {
{
x {
{ 44324, 10, -4 },
{ 26386, 10, -4 },
{ 55202, 10, -4 },
{ 75892, 10, -4 },
{ 4128, 10, -3 },
{ 35402, 10, -4 },
{ 37213, 10, -4 },
{ 3947, 10, -3 },
{ 27431, 10, -4 },
{ 42213, 10, -4 },
{ 35522, 10, -4 },
{ 33592, 10, -4 },
{ 37601, 10, -4 },
{ 2, 10, 0 },
{ 47111, 10, -4 },
{ 37659, 10, -4 },
{ 50202, 10, -4 },
{ 63292, 10, -4 },
{ 60202, 10, -4 },
{ 72802, 10, -4 },
{ 80892, 10, -4 },
{ 88983, 10, -4 },
{ 85892, 10, -4 },
{ 48391, 10, -4 },
{ 45587, 10, -4 },
{ 4642, 10, -3 },
{ 31096, 10, -4 },
{ 30262, 10, -4 },
{ 43777, 10, -4 },
{ 4461, 10, -3 },
{ 48379, 10, -4 },
{ 21017, 10, -4 },
{ 29285, 10, -4 },
{ 28452, 10, -4 },
{ 32993, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 },
{ 31995, 10, -4 },
{ 40181, 10, -4 },
{ 43323, 10, -4 },
{ 55202, 10, -4 },
{ 63846, 10, -4 },
{ 80892, 10, -4 },
{ 94879, 10, -4 },
{ 89537, 10, -4 },
{ 54055, 10, -4 },
{ 50913, 10, -4 },
{ 42727, 10, -4 }
},
y {
{ 40508, 10, -4 },
{ 5968, 10, -4 },
{ 17029, 10, -4 },
{ 10306, 10, -4 },
{ -15192, 10, -4 },
{ -23282, 10, -4 },
{ -6056, 10, -4 },
{ -32418, 10, -4 },
{ -3977, 10, -4 },
{ 2604, 10, -4 },
{ 10035, 10, -4 },
{ -40508, 10, -4 },
{ 19817, 10, -4 },
{ -10669, 10, -4 },
{ 22907, 10, -4 },
{ -49643, 10, -4 },
{ 32418, 10, -4 },
{ 22907, 10, -4 },
{ 32418, 10, -4 },
{ 19817, 10, -4 },
{ 25695, 10, -4 },
{ 19817, 10, -4 },
{ 10306, 10, -4 },
{ 49643, 10, -4 },
{ -19652, 10, -4 },
{ -11725, 10, -4 },
{ -18822, 10, -4 },
{ -26749, 10, -4 },
{ -36877, 10, -4 },
{ -2895, 10, -3 },
{ 3252, 10, -4 },
{ 9068, 10, -4 },
{ -36048, 10, -4 },
{ -43975, 10, -4 },
{ 23965, 10, -4 },
{ -6061, 10, -4 },
{ -14817, 10, -4 },
{ -15276, 10, -4 },
{ -52165, 10, -4 },
{ -55307, 10, -4 },
{ -47121, 10, -4 },
{ 10829, 10, -4 },
{ 37433, 10, -4 },
{ 31895, 10, -4 },
{ 21733, 10, -4 },
{ 529, 10, -3 },
{ 47121, 10, -4 },
{ 55307, 10, -4 },
{ 52165, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
7,
7,
10,
15,
17,
18
},
aid2 {
9,
11,
15,
18,
9,
10,
11,
17,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 612, 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 6
},
{
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 '00000371E07B20000000000000000000000000000001620400000000
00000000000000018000001E00100000000C0CC19E06328092C99400A003346344008288202122
200899203064980A24E2C0B191851008609000D8E8071080C00E00000000000000000000000000
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 "(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)met
hylene]-5-pyrrol-2-ylidene-pyrrole"
},
{
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 "(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)met
hylidene]-5-(2-pyrrolylidene)pyrrole"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1
H-pyrrol-2-yl)methylidene]-5-pyrrol-2-ylidenepyrrole"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)met
hylidene]-5-pyrrol-2-ylidenepyrrole"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,5Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)met
hylidene]-5-pyrrol-2-ylidene-pyrrole"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,5Z)-2-[(4-amyl-5-methyl-1H-pyrrol-2-yl)methylene]-3-me
thoxy-5-pyrrol-2-ylidene-3-pyrroline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20
(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,22-23H,4-6,8H2,1-3H3/b18-17-,19-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WKGQSEFBQTWRPT-UUPRNIFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 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 "323.199762429"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H25N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1=C(NC(=C1)C=C2C(=CC(=C3C=CC=N3)N2)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C"
},
{
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 "323.199762429"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}