PC-Compounds ::= {
{
id {
id cid 70494145
},
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 {
cl,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
83,
17,
51,
18,
52,
20,
53,
22,
23,
61,
26,
62,
25,
33,
67,
34,
14,
82,
19,
31,
32,
34,
65,
66,
37,
41,
17,
18,
19,
44,
17,
20,
21,
45,
46,
22,
23,
25,
47,
24,
28,
22,
26,
27,
29,
30,
27,
29,
34,
48,
49,
50,
33,
35,
54,
55,
56,
57,
58,
59,
60,
36,
36,
63,
64,
38,
42,
68,
39,
69,
70,
40,
71,
72,
41,
73,
74,
75,
76,
43,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 17,
top 19,
bottom 18,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 21,
bottom 20,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 15,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 15,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 15,
bottom 25,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 16,
bottom 24,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 14,
top 38,
bottom 42,
below 68,
parity any,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 79712, 10, -4 },
{ 71052, 10, -4 },
{ 102211, 10, -4 },
{ 79712, 10, -4 },
{ 58801, 10, -4 },
{ 97196, 10, -4 },
{ 44411, 10, -4 },
{ 115568, 10, -4 },
{ 44449, 10, -4 },
{ 88719, 10, -4 },
{ 62228, 10, -4 },
{ 35731, 10, -4 },
{ 88719, 10, -4 },
{ 71052, 10, -4 },
{ 88372, 10, -4 },
{ 79712, 10, -4 },
{ 71052, 10, -4 },
{ 62112, 10, -4 },
{ 97312, 10, -4 },
{ 88372, 10, -4 },
{ 79712, 10, -4 },
{ 62112, 10, -4 },
{ 106372, 10, -4 },
{ 53052, 10, -4 },
{ 97312, 10, -4 },
{ 53052, 10, -4 },
{ 92212, 10, -4 },
{ 106372, 10, -4 },
{ 115684, 10, -4 },
{ 53626, 10, -4 },
{ 70945, 10, -4 },
{ 115684, 10, -4 },
{ 44411, 10, -4 },
{ 125122, 10, -4 },
{ 125122, 10, -4 },
{ 80058, 10, -4 },
{ 80058, 10, -4 },
{ 88719, 10, -4 },
{ 97379, 10, -4 },
{ 97379, 10, -4 },
{ 71398, 10, -4 },
{ 62738, 10, -4 },
{ 71117, 10, -4 },
{ 95766, 10, -4 },
{ 85081, 10, -4 },
{ 56773, 10, -4 },
{ 97545, 10, -4 },
{ 8905, 10, -3 },
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{ 85081, 10, -4 },
{ 67066, 10, -4 },
{ 99049, 10, -4 },
{ 115612, 10, -4 },
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{ 48293, 10, -4 },
{ 50464, 10, -4 },
{ 73983, 10, -4 },
{ 7635, 10, -3 },
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{ 130479, 10, -4 },
{ 30374, 10, -4 },
{ 35707, 10, -4 },
{ 120901, 10, -4 },
{ 80058, 10, -4 },
{ 77938, 10, -4 },
{ 73952, 10, -4 },
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{ 103485, 10, -4 },
{ 99499, 10, -4 },
{ 99499, 10, -4 },
{ 103485, 10, -4 },
{ 67413, 10, -4 },
{ 75383, 10, -4 },
{ 65838, 10, -4 },
{ 57368, 10, -4 },
{ 59638, 10, -4 },
{ 94088, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 53924, 10, -4 },
{ 102162, 10, -4 },
{ 67162, 10, -4 },
{ 101226, 10, -4 },
{ 62162, 10, -4 },
{ 6238, 10, -3 },
{ 61816, 10, -4 },
{ 92403, 10, -4 },
{ 61385, 10, -4 },
{ 6192, 10, -3 },
{ 31, 10, -2 },
{ 102508, 10, -4 },
{ 76887, 10, -4 },
{ 131, 10, -2 },
{ 87162, 10, -4 },
{ 87162, 10, -4 },
{ 92162, 10, -4 },
{ 77162, 10, -4 },
{ 92509, 10, -4 },
{ 92509, 10, -4 },
{ 77162, 10, -4 },
{ 72162, 10, -4 },
{ 71815, 10, -4 },
{ 8737, 10, -3 },
{ 8737, 10, -3 },
{ 71815, 10, -4 },
{ 76954, 10, -4 },
{ 10111, 10, -3 },
{ 76954, 10, -4 },
{ 92939, 10, -4 },
{ 107608, 10, -4 },
{ 107407, 10, -4 },
{ 71385, 10, -4 },
{ 7192, 10, -3 },
{ 87587, 10, -4 },
{ 76737, 10, -4 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 95662, 10, -4 },
{ 82969, 10, -4 },
{ 95262, 10, -4 },
{ 9566, 10, -3 },
{ 104272, 10, -4 },
{ 106444, 10, -4 },
{ 97948, 10, -4 },
{ 105262, 10, -4 },
{ 62413, 10, -4 },
{ 106559, 10, -4 },
{ 99139, 10, -4 },
{ 112941, 10, -4 },
{ 11077, 10, -3 },
{ 102275, 10, -4 },
{ 102003, 10, -4 },
{ 110445, 10, -4 },
{ 112812, 10, -4 },
{ 61232, 10, -4 },
{ 58654, 10, -4 },
{ 90708, 10, -4 },
{ 73616, 10, -4 },
{ 73766, 10, -4 },
{ 83087, 10, -4 },
{ 58223, 10, -4 },
{ 119, 10, -2 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 12274, 10, -4 },
{ 19177, 10, -4 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 23469, 10, -4 },
{ 212, 10, -2 },
{ 12731, 10, -4 },
{ 0, 10, 0 },
{ 53924, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
15,
16,
17,
18,
19,
20,
24,
24,
29,
30,
33,
35,
37
},
aid2 {
44,
45,
2,
3,
12,
4,
29,
30,
33,
35,
36,
36,
42
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 109, 10, 1 }
},
{
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 12
},
{
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 9
},
{
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 3
},
{
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 '00000371F07B3C000400000000000000000000000000000000003C60
81020000000000810000001E00140800000D7CE198063206835002008802A15210028200002020
00288801CE08C809373E8A913284700027E011899907FEFEF7AE8000010000180000C000061000
300000000000000000'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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-
ethyl-1-hydroxy-piperidine;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-
ethyl-1-hydroxypiperidine;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6
S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;2-ethyl-1-hydroxypiperidine;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-
ethyl-1-hydroxypiperidine;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1
0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;2-ethyl-1-oxidanyl-piperidine;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2
-ethyl-1-hydroxy-piperidine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N2O9.C7H15NO.ClH/c1-21(32)7-5-4-6-8(25)9(7)
15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-
2-7-5-3-4-6-8(7)9;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);7,9H,2-6H
2,1H3;1H/t12-,13-,14+,17+,21-,22+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XBIMSPFJQSUEOQ-JEKSYDDFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "625.2402222"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H40ClN3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "626.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C
4O)O)O)O)C(=O)N)N(C)C)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1O.C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C
@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl"
},
{
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 { 225, 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 "625.2402222"
}
},
count {
heavy-atom 43,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}