PC-Compounds ::= {
{
id {
id cid 68001945
},
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
s,
o,
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,
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,
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,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
28,
31,
19,
30,
8,
11,
12,
9,
13,
14,
10,
19,
55,
26,
27,
30,
9,
10,
42,
43,
44,
45,
46,
15,
47,
48,
16,
49,
50,
17,
51,
52,
18,
53,
54,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
20,
21,
22,
24,
68,
25,
69,
24,
25,
29,
70,
71,
31,
33,
32,
72,
73,
29,
30,
74,
34,
37,
38,
35,
75,
36,
76,
36,
77,
78,
39,
79,
40,
80,
41,
81,
41,
82,
83
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 10,
below 42,
parity any,
type tetrahedral
},
planar {
left 28,
ltop 1,
lbottom 30,
right 29,
rtop 23,
rbottom 74,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 75932, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 66535, 10, -4 },
{ 70521, 10, -4 },
{ 103297, 10, -4 },
{ 111267, 10, -4 },
{ 96501, 10, -4 },
{ 92516, 10, -4 },
{ 7801, 10, -3 },
{ 96162, 10, -4 },
{ 89962, 10, -4 },
{ 83762, 10, -4 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 },
{ 110382, 10, -4 },
{ 112651, 10, -4 },
{ 104182, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 6935, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 7801, 10, -3 }
},
y {
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -375, 10, -2 },
{ 525, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ -375, 10, -2 },
{ 425, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 675, 10, -2 },
{ 675, 10, -2 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -525, 10, -2 },
{ -37847, 10, -4 },
{ -17153, 10, -4 },
{ -32708, 10, -4 },
{ -22292, 10, -4 },
{ -625, 10, -2 },
{ -475, 10, -2 },
{ -675, 10, -2 },
{ -525, 10, -2 },
{ -625, 10, -2 },
{ 456, 10, -2 },
{ 3275, 10, -3 },
{ 3275, 10, -3 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ 51674, 10, -4 },
{ 58577, 10, -4 },
{ 58577, 10, -4 },
{ 51674, 10, -4 },
{ 3275, 10, -3 },
{ 3275, 10, -3 },
{ 58326, 10, -4 },
{ 51423, 10, -4 },
{ 244, 10, -2 },
{ 675, 10, -2 },
{ 737, 10, -2 },
{ 675, 10, -2 },
{ 675, 10, -2 },
{ 737, 10, -2 },
{ 675, 10, -2 },
{ 37131, 10, -4 },
{ 456, 10, -2 },
{ 47869, 10, -4 },
{ 52131, 10, -4 },
{ 606, 10, -2 },
{ 62869, 10, -4 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -46423, 10, -4 },
{ -53326, 10, -4 },
{ -206, 10, -2 },
{ -44046, 10, -4 },
{ -10954, 10, -4 },
{ -35829, 10, -4 },
{ -19171, 10, -4 },
{ -656, 10, -2 },
{ -413, 10, -2 },
{ -737, 10, -2 },
{ -494, 10, -2 },
{ -656, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
20,
20,
21,
22,
23,
23,
26,
26,
31,
32,
32,
33,
34,
35,
37,
38,
39,
40
},
aid2 {
10,
21,
22,
24,
25,
24,
25,
31,
33,
34,
37,
38,
35,
36,
36,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 844, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
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 "2021.05.07"
},
value binary '00000371F07FB0004000000000000000000000000000000000003C60
C1000000000000B15000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871888008E40000000000001008000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(Z)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-
N-[2,3-bis(diethylamino)propyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2,3-bis(diethylamino)propyl]-4-[(Z)-[3-oxo-4-(phenylmet
hyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(Z)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)m
ethyl]-N-[2,3-bis(diethylamino)propyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(Z)-(4-benzyl-3-oxo-1,4-benzothiazin-2-ylidene)methyl]-
N-[2,3-bis(diethylamino)propyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2,3-bis(diethylamino)propyl]-4-[(Z)-[3-oxidanylidene-4-
(phenylmethyl)-1,4-benzothiazin-2-ylidene]methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(Z)-(4-benzyl-3-keto-1,4-benzothiazin-2-ylidene)methyl]
-N-[2,3-bis(diethylamino)propyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H42N4O2S/c1-5-36(6-2)25-29(37(7-3)8-4)23-35-33
(39)28-20-18-26(19-21-28)22-32-34(40)38(24-27-14-10-9-11-15-27)30-16-12-13-17-
31(30)41-32/h9-22,29H,5-8,23-25H2,1-4H3,(H,35,39)/b32-22-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDXOUHSODIGRTC-JDCMOKTRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "570.30284777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H42N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "570.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)C=C2C(=O)N(C3=CC=CC=C3S2)CC4
=CC=CC=C4)N(CC)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CC(CNC(=O)C1=CC=C(C=C1)/C=C\2/C(=O)N(C3=CC=CC=C3S2)
CC4=CC=CC=C4)N(CC)CC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 812, 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 "570.30284777"
}
},
count {
heavy-atom 41,
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
}
}
}