PC-Compounds ::= {
{
id {
id cid 70376281
},
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
},
element {
cl,
cl,
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,
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,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
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
},
aid2 {
66,
67,
15,
44,
20,
22,
51,
26,
52,
23,
31,
57,
32,
64,
65,
18,
29,
30,
28,
35,
36,
32,
55,
56,
15,
16,
18,
37,
20,
22,
17,
38,
39,
19,
21,
40,
23,
41,
20,
26,
24,
42,
43,
25,
25,
27,
28,
32,
27,
31,
33,
45,
46,
47,
48,
49,
50,
34,
34,
53,
54,
58,
59,
60,
61,
62,
63
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 20,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 14,
bottom 23,
below 41,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 7552, 10, -3 },
{ 71145, 10, -4 },
{ 79806, 10, -4 },
{ 58894, 10, -4 },
{ 9729, 10, -3 },
{ 44504, 10, -4 },
{ 115662, 10, -4 },
{ 44543, 10, -4 },
{ 8052, 10, -3 },
{ 62321, 10, -4 },
{ 115662, 10, -4 },
{ 35825, 10, -4 },
{ 71145, 10, -4 },
{ 71145, 10, -4 },
{ 79806, 10, -4 },
{ 88466, 10, -4 },
{ 62206, 10, -4 },
{ 88466, 10, -4 },
{ 79806, 10, -4 },
{ 97405, 10, -4 },
{ 62206, 10, -4 },
{ 53145, 10, -4 },
{ 106466, 10, -4 },
{ 53145, 10, -4 },
{ 97405, 10, -4 },
{ 106466, 10, -4 },
{ 115777, 10, -4 },
{ 5372, 10, -3 },
{ 71039, 10, -4 },
{ 115777, 10, -4 },
{ 44504, 10, -4 },
{ 125215, 10, -4 },
{ 125215, 10, -4 },
{ 124264, 10, -4 },
{ 106944, 10, -4 },
{ 71211, 10, -4 },
{ 7582, 10, -3 },
{ 83791, 10, -4 },
{ 884, 10, -2 },
{ 56867, 10, -4 },
{ 93359, 10, -4 },
{ 101341, 10, -4 },
{ 6716, 10, -3 },
{ 50558, 10, -4 },
{ 48386, 10, -4 },
{ 56882, 10, -4 },
{ 68001, 10, -4 },
{ 76444, 10, -4 },
{ 74077, 10, -4 },
{ 52802, 10, -4 },
{ 102623, 10, -4 },
{ 130573, 10, -4 },
{ 130573, 10, -4 },
{ 30467, 10, -4 },
{ 35801, 10, -4 },
{ 120995, 10, -4 },
{ 121102, 10, -4 },
{ 129597, 10, -4 },
{ 127425, 10, -4 },
{ 103907, 10, -4 },
{ 101539, 10, -4 },
{ 109982, 10, -4 },
{ 85889, 10, -4 },
{ 75151, 10, -4 },
{ 1, 10, 0 },
{ 8552, 10, -3 }
},
y {
{ 506, 10, -2 },
{ 0, 10, 0 },
{ 71794, 10, -4 },
{ 76794, 10, -4 },
{ 76576, 10, -4 },
{ 7714, 10, -3 },
{ 46552, 10, -4 },
{ 77571, 10, -4 },
{ 77035, 10, -4 },
{ 1012, 10, -2 },
{ 36448, 10, -4 },
{ 36017, 10, -4 },
{ 62069, 10, -4 },
{ 51794, 10, -4 },
{ 61794, 10, -4 },
{ 46794, 10, -4 },
{ 51794, 10, -4 },
{ 46447, 10, -4 },
{ 61794, 10, -4 },
{ 66794, 10, -4 },
{ 46447, 10, -4 },
{ 6714, 10, -3 },
{ 51586, 10, -4 },
{ 51586, 10, -4 },
{ 62002, 10, -4 },
{ 6714, 10, -3 },
{ 62002, 10, -4 },
{ 46016, 10, -4 },
{ 31348, 10, -4 },
{ 31548, 10, -4 },
{ 67571, 10, -4 },
{ 67035, 10, -4 },
{ 51369, 10, -4 },
{ 62219, 10, -4 },
{ 30917, 10, -4 },
{ 31118, 10, -4 },
{ 43294, 10, -4 },
{ 42044, 10, -4 },
{ 42044, 10, -4 },
{ 43294, 10, -4 },
{ 43296, 10, -4 },
{ 41749, 10, -4 },
{ 41657, 10, -4 },
{ 76543, 10, -4 },
{ 36681, 10, -4 },
{ 28186, 10, -4 },
{ 26015, 10, -4 },
{ 26144, 10, -4 },
{ 28511, 10, -4 },
{ 36953, 10, -4 },
{ 77724, 10, -4 },
{ 80302, 10, -4 },
{ 48248, 10, -4 },
{ 6534, 10, -3 },
{ 6519, 10, -3 },
{ 55869, 10, -4 },
{ 80732, 10, -4 },
{ 25584, 10, -4 },
{ 27756, 10, -4 },
{ 3625, 10, -3 },
{ 36522, 10, -4 },
{ 2808, 10, -3 },
{ 25713, 10, -4 },
{ 1043, 10, -2 },
{ 1043, 10, -2 },
{ 506, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
18,
24,
24,
27,
28,
31,
33
},
aid2 {
37,
3,
40,
11,
27,
28,
31,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 971, 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 10
},
{
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 8
},
{
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 3
},
{
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 '00000371E07B3C000600000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC1980432C6834002008802A55250028200002122
00088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000
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;hydrate;dih
ydrochloride"
},
{
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;hydrate;dih
ydrochloride"
},
{
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;hydrate;dihy
drochloride"
},
{
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;hydrate;dih
ydrochloride"
},
{
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;hydrate;dihydrochloride"
},
{
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;hydrate;di
hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H27N3O7.2ClH.H2O/c1-25(2)12-5-6-13(27)15-10(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;;;/h5
-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);2*1H;1H2/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 "YBPOVHLWNXZVJD-ZMKIAWMISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.1488203"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H31Cl2N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)
O)O)O)N(C)C.O.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "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.O.Cl.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 { 166, 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 "547.1488203"
}
},
count {
heavy-atom 36,
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 4,
tautomers -1
}
}
}