PC-Compounds ::= {
{
id {
id cid 69488154
},
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,
84,
85,
86,
87,
88,
89
},
element {
cl,
o,
o,
o,
o,
o,
o,
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,
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,
h
},
charge {
{
aid 1,
value -1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
23,
24,
24,
25,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
45,
45,
46
},
aid2 {
15,
54,
20,
22,
61,
26,
62,
23,
31,
67,
32,
44,
89,
18,
29,
30,
28,
35,
36,
32,
65,
66,
37,
38,
39,
40,
15,
16,
18,
47,
20,
22,
17,
48,
49,
19,
21,
50,
23,
51,
20,
26,
24,
52,
53,
25,
25,
27,
28,
32,
27,
31,
33,
55,
56,
57,
58,
59,
60,
34,
34,
63,
64,
68,
69,
70,
71,
72,
73,
41,
74,
75,
42,
43,
76,
77,
78,
79,
80,
81,
82,
83,
84,
44,
85,
45,
86,
46,
46,
87,
88
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 20,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 21,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 14,
bottom 23,
below 51,
parity clockwise,
type tetrahedral
}
},
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,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 0, 10, 0 },
{ 66116, 10, -4 },
{ 74776, 10, -4 },
{ 53865, 10, -4 },
{ 9226, 10, -3 },
{ 39475, 10, -4 },
{ 110633, 10, -4 },
{ 39514, 10, -4 },
{ 5873, 10, -3 },
{ 57292, 10, -4 },
{ 110633, 10, -4 },
{ 30795, 10, -4 },
{ 76051, 10, -4 },
{ 66116, 10, -4 },
{ 66116, 10, -4 },
{ 74776, 10, -4 },
{ 83436, 10, -4 },
{ 57177, 10, -4 },
{ 83436, 10, -4 },
{ 74776, 10, -4 },
{ 92376, 10, -4 },
{ 57177, 10, -4 },
{ 48116, 10, -4 },
{ 101437, 10, -4 },
{ 48116, 10, -4 },
{ 92376, 10, -4 },
{ 101437, 10, -4 },
{ 110748, 10, -4 },
{ 4869, 10, -3 },
{ 6601, 10, -3 },
{ 110748, 10, -4 },
{ 39475, 10, -4 },
{ 120186, 10, -4 },
{ 120186, 10, -4 },
{ 119234, 10, -4 },
{ 101915, 10, -4 },
{ 76051, 10, -4 },
{ 76051, 10, -4 },
{ 86051, 10, -4 },
{ 66051, 10, -4 },
{ 84711, 10, -4 },
{ 67391, 10, -4 },
{ 84711, 10, -4 },
{ 67391, 10, -4 },
{ 84711, 10, -4 },
{ 76051, 10, -4 },
{ 66182, 10, -4 },
{ 70791, 10, -4 },
{ 78762, 10, -4 },
{ 83371, 10, -4 },
{ 62587, 10, -4 },
{ 8833, 10, -3 },
{ 96312, 10, -4 },
{ 62131, 10, -4 },
{ 45528, 10, -4 },
{ 43357, 10, -4 },
{ 51852, 10, -4 },
{ 62972, 10, -4 },
{ 71414, 10, -4 },
{ 69047, 10, -4 },
{ 47772, 10, -4 },
{ 97594, 10, -4 },
{ 125543, 10, -4 },
{ 125543, 10, -4 },
{ 25438, 10, -4 },
{ 30772, 10, -4 },
{ 115966, 10, -4 },
{ 116073, 10, -4 },
{ 124568, 10, -4 },
{ 122396, 10, -4 },
{ 98877, 10, -4 },
{ 9651, 10, -3 },
{ 104953, 10, -4 },
{ 7393, 10, -3 },
{ 69945, 10, -4 },
{ 86051, 10, -4 },
{ 92251, 10, -4 },
{ 86051, 10, -4 },
{ 66051, 10, -4 },
{ 59851, 10, -4 },
{ 66051, 10, -4 },
{ 87811, 10, -4 },
{ 90081, 10, -4 },
{ 81611, 10, -4 },
{ 62021, 10, -4 },
{ 90081, 10, -4 },
{ 90081, 10, -4 },
{ 76051, 10, -4 },
{ 5873, 10, -3 }
},
y {
{ 6349, 10, -3 },
{ 4621, 10, -3 },
{ 5121, 10, -3 },
{ 50992, 10, -4 },
{ 51556, 10, -4 },
{ 20968, 10, -4 },
{ 51986, 10, -4 },
{ 51451, 10, -4 },
{ 81699, 10, -4 },
{ 10864, 10, -4 },
{ 10433, 10, -4 },
{ 36485, 10, -4 },
{ 111699, 10, -4 },
{ 2621, 10, -3 },
{ 3621, 10, -3 },
{ 2121, 10, -3 },
{ 2621, 10, -3 },
{ 20863, 10, -4 },
{ 3621, 10, -3 },
{ 4121, 10, -3 },
{ 20863, 10, -4 },
{ 41556, 10, -4 },
{ 26002, 10, -4 },
{ 26002, 10, -4 },
{ 36418, 10, -4 },
{ 41556, 10, -4 },
{ 36418, 10, -4 },
{ 20432, 10, -4 },
{ 5764, 10, -4 },
{ 5964, 10, -4 },
{ 41987, 10, -4 },
{ 41451, 10, -4 },
{ 25785, 10, -4 },
{ 36635, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 121699, 10, -4 },
{ 101699, 10, -4 },
{ 111699, 10, -4 },
{ 111699, 10, -4 },
{ 126699, 10, -4 },
{ 96699, 10, -4 },
{ 96699, 10, -4 },
{ 86699, 10, -4 },
{ 86699, 10, -4 },
{ 81699, 10, -4 },
{ 1771, 10, -3 },
{ 1646, 10, -3 },
{ 1646, 10, -3 },
{ 1771, 10, -3 },
{ 17836, 10, -4 },
{ 16165, 10, -4 },
{ 16073, 10, -4 },
{ 50959, 10, -4 },
{ 11097, 10, -4 },
{ 2602, 10, -4 },
{ 431, 10, -4 },
{ 559, 10, -4 },
{ 2926, 10, -4 },
{ 11369, 10, -4 },
{ 52139, 10, -4 },
{ 54718, 10, -4 },
{ 22664, 10, -4 },
{ 39755, 10, -4 },
{ 39605, 10, -4 },
{ 30285, 10, -4 },
{ 55148, 10, -4 },
{ 0, 10, 0 },
{ 2171, 10, -4 },
{ 10666, 10, -4 },
{ 10938, 10, -4 },
{ 2496, 10, -4 },
{ 129, 10, -4 },
{ 127525, 10, -4 },
{ 120622, 10, -4 },
{ 105499, 10, -4 },
{ 111699, 10, -4 },
{ 117899, 10, -4 },
{ 117899, 10, -4 },
{ 111699, 10, -4 },
{ 105499, 10, -4 },
{ 121329, 10, -4 },
{ 129799, 10, -4 },
{ 132068, 10, -4 },
{ 99799, 10, -4 },
{ 99799, 10, -4 },
{ 83599, 10, -4 },
{ 75499, 10, -4 },
{ 75499, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
18,
24,
24,
27,
28,
31,
33,
38,
38,
42,
43,
44,
45
},
aid2 {
47,
2,
50,
10,
27,
28,
31,
33,
34,
34,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 112, 10, 1 }
},
{
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 11
},
{
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 6
},
{
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 5
},
{
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 '00000371F07FBC000400000000000000000000000000000000003060
C1020000000000814000001E00100800000D6CC1980432C6834002008802A55250028200002122
00088801CE6CC809273ECA91B384700867E019C9D907BEDEF3AE80400142001A0000C080068400
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hy
droxyphenyl)-dimethyl-ammonium;chloride"
},
{
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 "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hy
droxyphenyl)-dimethylammonium;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12a<
I>R)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hyd
roxyphenyl)-dimethylazanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hy
droxyphenyl)-dimethylazanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
kis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carb
oxamide;ethyl-(3-hydroxyphenyl)-dimethyl-azanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-h
ydroxyphenyl)-dimethyl-ammonium;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H27N3O7.C10H15NO.ClH/c1-25(2)12-5-6-13(27)15-1
0(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1
-4-11(2,3)9-6-5-7-10(12)8-9;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);
5-8H,4H2,1-3H3;1H/t9-,11-,17-,23-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QUJZLJLSZTXUKX-QVVXJPBESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "658.2769420"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H43ClN4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "659.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[N+](C)(C)C1=CC(=CC=C1)O.CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3
C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[N+](C)(C)C1=CC(=CC=C1)O.CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C
(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.[Cl-]"
},
{
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 { 185, 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 "658.2769420"
}
},
count {
heavy-atom 46,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}