PC-Compounds ::= {
{
id {
id cid 70623606
},
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,
57,
58,
59,
60
},
element {
s,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
31,
31,
31,
32,
32
},
aid2 {
20,
21,
33,
59,
34,
60,
33,
34,
8,
11,
12,
30,
9,
10,
35,
13,
36,
37,
14,
38,
39,
15,
40,
41,
16,
42,
43,
15,
44,
45,
16,
46,
47,
48,
49,
17,
18,
19,
20,
22,
21,
23,
24,
25,
26,
50,
27,
51,
28,
52,
29,
53,
28,
30,
29,
54,
55,
56,
32,
33,
57,
34,
58
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 35,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 12,
lbottom 14,
right 17,
rtop 19,
rbottom 18,
parity opposite,
type planar
},
planar {
left 31,
ltop 33,
lbottom 57,
right 32,
rtop 58,
rbottom 34,
parity opposite,
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,
57,
58,
59,
60
},
conformers {
{
x {
{ 32018, 10, -4 },
{ 16329, 10, -4 },
{ 59631, 10, -4 },
{ 2499, 10, -3 },
{ 5097, 10, -3 },
{ 23358, 10, -4 },
{ 7596, 10, -3 },
{ 32018, 10, -4 },
{ 32178, 10, -4 },
{ 40678, 10, -4 },
{ 14257, 10, -4 },
{ 23358, 10, -4 },
{ 23198, 10, -4 },
{ 40678, 10, -4 },
{ 14177, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 5357, 10, -4 },
{ 58678, 10, -4 },
{ 5357, 10, -4 },
{ 67319, 10, -4 },
{ 3365, 10, -3 },
{ 4231, 10, -3 },
{ 2499, 10, -3 },
{ 5097, 10, -3 },
{ 37411, 10, -4 },
{ 3827, 10, -3 },
{ 34359, 10, -4 },
{ 46784, 10, -4 },
{ 42798, 10, -4 },
{ 8141, 10, -4 },
{ 12212, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 27208, 10, -4 },
{ 19225, 10, -4 },
{ 42798, 10, -4 },
{ 46784, 10, -4 },
{ 12042, 10, -4 },
{ 8077, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 64035, 10, -4 },
{ 0, 10, 0 },
{ 3365, 10, -3 },
{ 4231, 10, -3 },
{ 1096, 10, -3 },
{ 65, 10, -1 }
},
y {
{ 6546, 10, -4 },
{ 112336, 10, -4 },
{ 107336, 10, -4 },
{ 97336, 10, -4 },
{ 122336, 10, -4 },
{ 51546, 10, -4 },
{ 31821, 10, -4 },
{ 56546, 10, -4 },
{ 66961, 10, -4 },
{ 51546, 10, -4 },
{ 56615, 10, -4 },
{ 41546, 10, -4 },
{ 72239, 10, -4 },
{ 41546, 10, -4 },
{ 67031, 10, -4 },
{ 36546, 10, -4 },
{ 26546, 10, -4 },
{ 21546, 10, -4 },
{ 21546, 10, -4 },
{ 11546, 10, -4 },
{ 11546, 10, -4 },
{ 26893, 10, -4 },
{ 26893, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 21754, 10, -4 },
{ 21754, 10, -4 },
{ 11338, 10, -4 },
{ 11338, 10, -4 },
{ 26788, 10, -4 },
{ 112336, 10, -4 },
{ 107336, 10, -4 },
{ 107336, 10, -4 },
{ 112336, 10, -4 },
{ 59605, 10, -4 },
{ 65806, 10, -4 },
{ 72765, 10, -4 },
{ 5047, 10, -3 },
{ 57372, 10, -4 },
{ 57628, 10, -4 },
{ 50762, 10, -4 },
{ 42623, 10, -4 },
{ 3572, 10, -3 },
{ 76968, 10, -4 },
{ 76998, 10, -4 },
{ 3572, 10, -3 },
{ 42623, 10, -4 },
{ 72851, 10, -4 },
{ 65923, 10, -4 },
{ 33092, 10, -4 },
{ 33092, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 24875, 10, -4 },
{ 8217, 10, -4 },
{ 8217, 10, -4 },
{ 118536, 10, -4 },
{ 101136, 10, -4 },
{ 109236, 10, -4 },
{ 110436, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
26,
27
},
aid2 {
9,
20,
22,
21,
23,
24,
25,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 { 736, 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 7
},
{
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 2
},
{
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 '00000371E07B38004000000000000000000000000000000000003C78
91020000000000B14000001E04000800000C28C1D804300983000208980620D20800A200002008
100888180800C808A422A09110843000208000A8998F1080C00E10000200000400002000040000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9E)-9-(1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ylidene)thi
oxanthene-2-carbonitrile;fumaric acid"
},
{
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 "(9E)-9-(1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ylidene)-2-
thioxanthenecarbonitrile;(E)-2-butenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9E)-9-(1,2,4,6,7,8,9,9a-octahydroquinolizin
-3-ylidene)thioxanthene-2-carbonitrile;(E)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9E)-9-(1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ylidene)thi
oxanthene-2-carbonitrile;(E)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9E)-9-(1,2,4,6,7,8,9,9a-octahydroquinolizin-3-ylidene)thi
oxanthene-2-carbonitrile;(E)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "fumaric
acid;(9E)-9-quinolizidin-3-ylidenethioxanthene-2-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/C23H22N2S.C4H4O4/c24-14-16-8-11-22-20(13-16)23(19
-6-1-2-7-21(19)26-22)17-9-10-18-5-3-4-12-25(18)15-17;5-3(6)1-2-4(7)8/h1-2,6-8,
11,13,18H,3-5,9-10,12,15H2;1-2H,(H,5,6)(H,7,8)/b23-17+;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ULQCUGPEKIYQAC-GGODBPQLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.16132849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H26N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCN2CC(=C3C4=CC=CC=C4SC5=C3C=C(C=C5)C#N)CCC2C1.C(=CC(=O)
O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCN2C/C(=C/3\C4=CC=CC=C4SC5=C3C=C(C=C5)C#N)/CCC2C1.C(=C/
C(=O)O)\C(=O)O"
},
{
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 { 127, 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 "474.16132849"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}