PC-Compounds ::= {
{
id {
id cid 44246714
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
20,
20,
20,
22,
22,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33
},
aid2 {
56,
13,
40,
14,
41,
18,
19,
21,
23,
26,
31,
55,
16,
27,
28,
26,
53,
54,
13,
14,
16,
34,
18,
19,
15,
35,
17,
22,
36,
21,
37,
18,
23,
38,
20,
21,
26,
39,
24,
29,
25,
25,
30,
31,
42,
43,
44,
45,
46,
47,
48,
49,
32,
50,
33,
33,
51,
52
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 22,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 23,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 26,
below 39,
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
},
conformers {
{
x {
{ 45053, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 49338, 10, -4 },
{ 26839, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 14075, 10, -4 },
{ 85194, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 66938, 10, -4 },
{ 75998, 10, -4 },
{ 75998, 10, -4 },
{ 14037, 10, -4 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 66822, 10, -4 },
{ 8531, 10, -3 },
{ 8531, 10, -3 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 40743, 10, -4 },
{ 54708, 10, -4 },
{ 65392, 10, -4 },
{ 26399, 10, -4 },
{ 5795, 10, -3 },
{ 17302, 10, -4 },
{ 37578, 10, -4 },
{ 54708, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 61417, 10, -4 },
{ 72155, 10, -4 },
{ 85238, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 55053, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 7138, 10, -3 },
{ 3638, 10, -3 },
{ 7638, 10, -3 },
{ 75444, 10, -4 },
{ 46138, 10, -4 },
{ 76726, 10, -4 },
{ 76621, 10, -4 },
{ 77156, 10, -4 },
{ 36034, 10, -4 },
{ 61655, 10, -4 },
{ 5138, 10, -3 },
{ 6138, 10, -3 },
{ 4638, 10, -3 },
{ 5138, 10, -3 },
{ 46033, 10, -4 },
{ 6138, 10, -3 },
{ 6638, 10, -3 },
{ 66726, 10, -4 },
{ 61588, 10, -4 },
{ 51172, 10, -4 },
{ 46033, 10, -4 },
{ 66726, 10, -4 },
{ 51172, 10, -4 },
{ 61588, 10, -4 },
{ 66621, 10, -4 },
{ 30934, 10, -4 },
{ 31134, 10, -4 },
{ 36034, 10, -4 },
{ 45602, 10, -4 },
{ 67157, 10, -4 },
{ 50955, 10, -4 },
{ 61805, 10, -4 },
{ 4288, 10, -3 },
{ 4328, 10, -3 },
{ 55573, 10, -4 },
{ 42882, 10, -4 },
{ 6758, 10, -3 },
{ 58498, 10, -4 },
{ 76749, 10, -4 },
{ 3328, 10, -3 },
{ 36267, 10, -4 },
{ 27772, 10, -4 },
{ 25601, 10, -4 },
{ 2573, 10, -3 },
{ 28097, 10, -4 },
{ 36539, 10, -4 },
{ 32996, 10, -4 },
{ 32872, 10, -4 },
{ 39403, 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,
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
20,
24,
24,
25,
30,
31,
32
},
aid2 {
34,
2,
3,
36,
10,
23,
26,
25,
30,
31,
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 { 944, 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,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy
-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxam
ide;hydrochloride"
},
{
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,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy
-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxam
ide;hydrochloride"
},
{
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,5aS,1
2aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-
1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetra
cene-2-carboxamide;hydrochloride"
},
{
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,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy
-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carbox
amide;hydrochloride"
},
{
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,5aS,12aS)-4-(dimethylamino)-6-methylidene-5,10,
12a-tris(oxidanyl)-1,3,11,12-tetrakis(oxidanylidene)-4a,5,5a,11a-tetrahydro-4H
-tetracene-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,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy
-1,3,11,12-tetraketo-6-methylene-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxa
mide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H22N2O8.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;/h4-6,10,12-15
,17,25,27,32H,1H2,2-3H3,(H2,23,31);1H/t10-,12?,13?,14-,15+,17+,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QLDITMUXIVQWNL-FROUXQBISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.1142934"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1C2C(C3C(C(=O)C4=C(C3=C)C=CC=C4O)C(=O)C2(C(=O)C(C1=O
)C(=O)N)O)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 "CN(C)[C@H]1[C@@H]2[C@H]([C@H]3C(C(=O)C4=C(C3=C)C=CC=C4O)C(
=O)[C@@]2(C(=O)C(C1=O)C(=O)N)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 "2021.10.14"
},
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 "478.1142934"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 5,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}