PC-Compounds ::= {
{
id {
id cid 44246710
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
21,
21,
21,
22,
24,
24,
25,
26,
26,
26,
27,
27,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33
},
aid2 {
58,
14,
44,
15,
45,
19,
20,
22,
23,
29,
57,
28,
17,
30,
31,
28,
55,
56,
14,
15,
17,
34,
14,
16,
18,
35,
36,
19,
20,
19,
22,
37,
23,
38,
24,
26,
39,
21,
23,
28,
40,
25,
25,
27,
29,
41,
42,
43,
32,
46,
33,
47,
48,
49,
50,
51,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 17,
bottom 15,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 16,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 12,
bottom 19,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 19,
bottom 22,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 12,
bottom 23,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 26,
bottom 24,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 23,
bottom 28,
below 40,
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
},
conformers {
{
x {
{ 45053, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 26839, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 75998, 10, -4 },
{ 75998, 10, -4 },
{ 66822, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 40743, 10, -4 },
{ 65392, 10, -4 },
{ 54708, 10, -4 },
{ 5795, 10, -3 },
{ 26399, 10, -4 },
{ 72277, 10, -4 },
{ 17302, 10, -4 },
{ 60622, 10, -4 },
{ 6675, 10, -3 },
{ 73022, 10, -4 },
{ 54708, 10, -4 },
{ 37578, 10, -4 },
{ 85238, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 55053, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 3638, 10, -3 },
{ 7138, 10, -3 },
{ 7638, 10, -3 },
{ 75444, 10, -4 },
{ 76726, 10, -4 },
{ 46138, 10, -4 },
{ 77156, 10, -4 },
{ 76621, 10, -4 },
{ 36034, 10, -4 },
{ 61655, 10, -4 },
{ 5138, 10, -3 },
{ 5138, 10, -3 },
{ 4638, 10, -3 },
{ 6138, 10, -3 },
{ 6138, 10, -3 },
{ 46033, 10, -4 },
{ 46033, 10, -4 },
{ 6638, 10, -3 },
{ 66726, 10, -4 },
{ 61588, 10, -4 },
{ 66726, 10, -4 },
{ 51172, 10, -4 },
{ 51172, 10, -4 },
{ 61588, 10, -4 },
{ 36034, 10, -4 },
{ 45602, 10, -4 },
{ 66621, 10, -4 },
{ 67157, 10, -4 },
{ 30934, 10, -4 },
{ 31134, 10, -4 },
{ 50955, 10, -4 },
{ 61805, 10, -4 },
{ 4288, 10, -3 },
{ 55573, 10, -4 },
{ 4328, 10, -3 },
{ 6758, 10, -3 },
{ 42882, 10, -4 },
{ 42882, 10, -4 },
{ 58498, 10, -4 },
{ 36106, 10, -4 },
{ 29834, 10, -4 },
{ 35962, 10, -4 },
{ 3328, 10, -3 },
{ 76749, 10, -4 },
{ 39403, 10, -4 },
{ 36267, 10, -4 },
{ 27772, 10, -4 },
{ 25601, 10, -4 },
{ 2573, 10, -3 },
{ 28097, 10, -4 },
{ 36539, 10, -4 },
{ 47834, 10, -4 },
{ 64925, 10, -4 },
{ 64775, 10, -4 },
{ 55455, 10, -4 },
{ 80318, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
21,
24,
24,
25,
27,
29,
32
},
aid2 {
34,
35,
2,
3,
22,
10,
26,
28,
25,
27,
29,
32,
33,
33
}
}
}
}
}
},
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 { 902, 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 9
},
{
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 5
},
{
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 2
},
{
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 '00000371E07B3C000400000000000000000000000000000000003060
C1800000000000C10000001E00100800000D7CE198063206834002008802A15210020200002420
00088801CE08C808363E8A953284714027F011089907BEFFF7EE8000010000180000C000069400
340000000000000000'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 "(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6
-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hy
drochloride"
},
{
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 "(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6
-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hy
drochloride"
},
{
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 "(4S,4aR,5S,5aR,6
R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetr
aoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hyd
rochloride"
},
{
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 "(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6
-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hy
drochloride"
},
{
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 "(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-6-methyl-5,10,12a-tri
s(oxidanyl)-1,3,11,12-tetrakis(oxidanylidene)-4,4a,5,5a,6,11a-hexahydrotetrace
ne-2-carboxamide;hydrochloride"
},
{
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 "(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-1
,3,11,12-tetraketo-6-methyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;h
ydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10
(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,12-15
,17,25,27,32H,1-3H3,(H2,23,31);1H/t7-,10+,12?,13?,14+,15-,17-,22?;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HRNBFGVJLBNWJQ-UAANUEECSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.1299435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H25ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O
)N)N(C)C)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(C(=O)C3(C(=O)C2C(
=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)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 "2021.10.14"
},
value fval { 175, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.1299435"
}
},
count {
heavy-atom 33,
atom-chiral 8,
atom-chiral-def 5,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}