PC-Compounds ::= {
{
id {
id cid 14536527
},
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,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33
},
aid2 {
17,
18,
29,
34,
67,
35,
68,
34,
35,
10,
12,
13,
11,
15,
16,
29,
30,
59,
11,
14,
36,
37,
38,
17,
19,
18,
20,
39,
40,
41,
23,
42,
43,
24,
44,
45,
21,
25,
22,
46,
27,
47,
26,
48,
26,
29,
49,
50,
51,
52,
53,
54,
28,
55,
56,
28,
57,
58,
31,
60,
61,
62,
63,
64,
33,
34,
65,
35,
66
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 36,
parity any,
type tetrahedral
},
planar {
left 32,
ltop 34,
lbottom 65,
right 33,
rtop 66,
rbottom 35,
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 {
{ 32018, 10, -4 },
{ 6728, 10, -3 },
{ 27699, 10, -4 },
{ 71001, 10, -4 },
{ 3636, 10, -3 },
{ 6234, 10, -3 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 75998, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 14697, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 49617, 10, -4 },
{ 58678, 10, -4 },
{ 14697, 10, -4 },
{ 32018, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 67319, 10, -4 },
{ 84639, 10, -4 },
{ 93319, 10, -4 },
{ 4502, 10, -3 },
{ 5368, 10, -3 },
{ 3636, 10, -3 },
{ 6234, 10, -3 },
{ 37387, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 43778, 10, -4 },
{ 46047, 10, -4 },
{ 37578, 10, -4 },
{ 8591, 10, -4 },
{ 12577, 10, -4 },
{ 34138, 10, -4 },
{ 38124, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 49546, 10, -4 },
{ 20897, 10, -4 },
{ 14697, 10, -4 },
{ 8497, 10, -4 },
{ 38218, 10, -4 },
{ 32018, 10, -4 },
{ 25818, 10, -4 },
{ 1449, 10, -3 },
{ 64035, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 76022, 10, -4 },
{ 88606, 10, -4 },
{ 80636, 10, -4 },
{ 90239, 10, -4 },
{ 987, 10, -2 },
{ 96398, 10, -4 },
{ 4502, 10, -3 },
{ 5368, 10, -3 },
{ 2233, 10, -3 },
{ 7637, 10, -3 }
},
y {
{ 6546, 10, -4 },
{ 36788, 10, -4 },
{ 107977, 10, -4 },
{ 102977, 10, -4 },
{ 92978, 10, -4 },
{ 117977, 10, -4 },
{ 26546, 10, -4 },
{ 51546, 10, -4 },
{ 21821, 10, -4 },
{ 36546, 10, -4 },
{ 41546, 10, -4 },
{ 21546, 10, -4 },
{ 21546, 10, -4 },
{ 41546, 10, -4 },
{ 56546, 10, -4 },
{ 56546, 10, -4 },
{ 11546, 10, -4 },
{ 11546, 10, -4 },
{ 26893, 10, -4 },
{ 26893, 10, -4 },
{ 62, 10, -2 },
{ 21754, 10, -4 },
{ 66546, 10, -4 },
{ 66546, 10, -4 },
{ 62, 10, -2 },
{ 11338, 10, -4 },
{ 21754, 10, -4 },
{ 11338, 10, -4 },
{ 26788, 10, -4 },
{ 26854, 10, -4 },
{ 21888, 10, -4 },
{ 107977, 10, -4 },
{ 102977, 10, -4 },
{ 102977, 10, -4 },
{ 107977, 10, -4 },
{ 33446, 10, -4 },
{ 42623, 10, -4 },
{ 3572, 10, -3 },
{ 36177, 10, -4 },
{ 44646, 10, -4 },
{ 46916, 10, -4 },
{ 57623, 10, -4 },
{ 5072, 10, -3 },
{ 5072, 10, -3 },
{ 57623, 10, -4 },
{ 33092, 10, -4 },
{ 33092, 10, -4 },
{ 0, 10, 0 },
{ 66546, 10, -4 },
{ 72746, 10, -4 },
{ 66546, 10, -4 },
{ 66546, 10, -4 },
{ 72746, 10, -4 },
{ 66546, 10, -4 },
{ 0, 10, 0 },
{ 8217, 10, -4 },
{ 24875, 10, -4 },
{ 8217, 10, -4 },
{ 15621, 10, -4 },
{ 31619, 10, -4 },
{ 31588, 10, -4 },
{ 16507, 10, -4 },
{ 18809, 10, -4 },
{ 27269, 10, -4 },
{ 114177, 10, -4 },
{ 96778, 10, -4 },
{ 104877, 10, -4 },
{ 106077, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
12,
13,
13,
17,
18,
19,
20,
21,
22,
25,
27
},
aid2 {
14,
17,
19,
18,
20,
21,
25,
22,
27,
26,
26,
28,
28
}
}
}
}
}
},
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 { 603, 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 8
},
{
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 3
},
{
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 9
},
{
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 '00000371F07B38004000000000000000000000000000000000003C60
80000000000000B14000001E04100800000C28C1D80432C983C00208880225D25800820000250A
1008889D0864C8086472E09591943108609600E8D9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine
-2-carboxamide;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 "(E)-2-butenedioic
acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-2-phenothiazinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;10-[1-(diethylamino)propan-2-yl]-N-ethylphenothiazine-2-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;10-[1-(diethylamino)propan-2-yl]-N-ethylphenothiazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;10-[1-(diethylamino)propan-2-yl]-N-ethyl-phenothiazine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "10-[2-(diethylamino)-1-methyl-ethyl]-N-ethyl-phenothiazine
-2-carboxamide;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H29N3OS.C4H4O4/c1-5-23-22(26)17-12-13-21-19(14
-17)25(16(4)15-24(6-2)7-3)18-10-8-9-11-20(18)27-21;5-3(6)1-2-4(7)8/h8-14,16H,5
-7,15H2,1-4H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XHKDLLDZNAXRDN-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.21409234"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H33N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.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 "CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(CC)CC.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 { 136, 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 "499.21409234"
}
},
count {
heavy-atom 35,
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 2,
tautomers -1
}
}
}