PC-Compounds ::= {
{
id {
id cid 2317684
},
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,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
s,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
25,
31,
14,
15,
7,
12,
13,
22,
26,
27,
25,
32,
28,
9,
11,
9,
10,
37,
38,
16,
11,
39,
40,
17,
14,
41,
42,
15,
43,
44,
45,
46,
47,
48,
18,
49,
19,
50,
20,
21,
25,
28,
23,
51,
24,
52,
23,
24,
53,
54,
29,
55,
56,
30,
57,
58,
59,
60,
61,
62,
63,
64,
32,
33,
34,
35,
65,
36,
66,
36,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 9,
ltop 7,
lbottom 8,
right 16,
rtop 49,
rbottom 18,
parity opposite,
type planar
},
planar {
left 17,
ltop 11,
lbottom 50,
right 19,
rtop 28,
rbottom 25,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 74226, 10, -4 },
{ 80406, 10, -4 },
{ 137639, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 83497, 10, -4 },
{ 93007, 10, -4 },
{ 93007, 10, -4 },
{ 83497, 10, -4 },
{ 77619, 10, -4 },
{ 87098, 10, -4 },
{ 70625, 10, -4 },
{ 84008, 10, -4 },
{ 67535, 10, -4 },
{ 101097, 10, -4 },
{ 67619, 10, -4 },
{ 110233, 10, -4 },
{ 62619, 10, -4 },
{ 118323, 10, -4 },
{ 111278, 10, -4 },
{ 128504, 10, -4 },
{ 127458, 10, -4 },
{ 120414, 10, -4 },
{ 52619, 10, -4 },
{ 145729, 10, -4 },
{ 138684, 10, -4 },
{ 67619, 10, -4 },
{ 154865, 10, -4 },
{ 14782, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99173, 10, -4 },
{ 94296, 10, -4 },
{ 86018, 10, -4 },
{ 78127, 10, -4 },
{ 92572, 10, -4 },
{ 90915, 10, -4 },
{ 70409, 10, -4 },
{ 64485, 10, -4 },
{ 84224, 10, -4 },
{ 90147, 10, -4 },
{ 62061, 10, -4 },
{ 63718, 10, -4 },
{ 100449, 10, -4 },
{ 64519, 10, -4 },
{ 117675, 10, -4 },
{ 106262, 10, -4 },
{ 132474, 10, -4 },
{ 121062, 10, -4 },
{ 141269, 10, -4 },
{ 149196, 10, -4 },
{ 137185, 10, -4 },
{ 1325, 10, -2 },
{ 157387, 10, -4 },
{ 160529, 10, -4 },
{ 152343, 10, -4 },
{ 150342, 10, -4 },
{ 153484, 10, -4 },
{ 145298, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 22028, 10, -4 },
{ -31301, 10, -4 },
{ -1228, 10, -3 },
{ 10712, 10, -4 },
{ 5933, 10, -4 },
{ 31301, 10, -4 },
{ -277, 10, -3 },
{ 10321, 10, -4 },
{ 321, 10, -4 },
{ 13411, 10, -4 },
{ 5321, 10, -4 },
{ -19712, 10, -4 },
{ -14359, 10, -4 },
{ -29222, 10, -4 },
{ -2387, 10, -3 },
{ -5557, 10, -4 },
{ 5321, 10, -4 },
{ -149, 10, -3 },
{ 13981, 10, -4 },
{ -7368, 10, -4 },
{ 8455, 10, -4 },
{ 6645, 10, -4 },
{ -33, 10, -2 },
{ 12523, 10, -4 },
{ 13981, 10, -4 },
{ 4834, 10, -4 },
{ 20657, 10, -4 },
{ 22641, 10, -4 },
{ 8902, 10, -4 },
{ 24725, 10, -4 },
{ 18981, 10, -4 },
{ 8981, 10, -4 },
{ 23981, 10, -4 },
{ 3981, 10, -4 },
{ 18981, 10, -4 },
{ 8981, 10, -4 },
{ 9672, 10, -4 },
{ 16385, 10, -4 },
{ 19075, 10, -4 },
{ 16511, 10, -4 },
{ -22622, 10, -4 },
{ -14826, 10, -4 },
{ -8163, 10, -4 },
{ -13496, 10, -4 },
{ -35418, 10, -4 },
{ -30085, 10, -4 },
{ -20959, 10, -4 },
{ -28756, 10, -4 },
{ -11723, 10, -4 },
{ -49, 10, -4 },
{ -13534, 10, -4 },
{ 121, 10, -2 },
{ -6945, 10, -4 },
{ 18689, 10, -4 },
{ 527, 10, -4 },
{ -306, 10, -4 },
{ 26673, 10, -4 },
{ 20225, 10, -4 },
{ 3238, 10, -4 },
{ 11423, 10, -4 },
{ 14566, 10, -4 },
{ 19061, 10, -4 },
{ 27246, 10, -4 },
{ 30389, 10, -4 },
{ 30181, 10, -4 },
{ -2219, 10, -4 },
{ 22081, 10, -4 },
{ 5881, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
18,
18,
20,
21,
22,
22,
31,
31,
32,
33,
34,
35
},
aid2 {
25,
31,
25,
32,
20,
21,
23,
24,
23,
24,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 899, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07BA0004000000000000000000000000001620000003C60
8000000000005801F400001E04000000000C08E1DE0632C1B3081408B40724624400A3F0A0610A
3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)
phenyl]methylene]-2-morpholino-cyclopenten-1-yl]prop-2-enenitrile"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)
phenyl]methylidene]-2-(4-morpholinyl)-1-cyclopentenyl]-2-propenenitrile"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-
(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]prop-2-enen
itrile"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)
phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]prop-2-enenitrile"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)
phenyl]methylidene]-2-morpholin-4-yl-cyclopenten-1-yl]prop-2-enenitrile"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[4-(diethylamino)b
enzylidene]-2-morpholino-cyclopenten-1-yl]acrylonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H32N4OS/c1-3-33(4-2)26-13-9-22(10-14-26)19-23-
11-12-24(29(23)34-15-17-35-18-16-34)20-25(21-31)30-32-27-7-5-6-8-28(27)36-30/h
5-10,13-14,19-20H,3-4,11-12,15-18H2,1-2H3/b23-19+,25-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZTJOUKDDAYRXCL-DJCYKTPPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.22968283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H32N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=CC=C(C=C1)C=C2CCC(=C2N3CCOCC3)C=C(C#N)C4=NC5=CC=
CC=C5S4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=CC=C(C=C1)/C=C/2\CCC(=C2N3CCOCC3)/C=C(\C#N)/C4=N
C5=CC=CC=C5S4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 806, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.22968283"
}
},
count {
heavy-atom 36,
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
}
}
}