PC-Compounds ::= {
{
id {
id cid 65348
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
33,
34,
34,
35,
36,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
70,
14,
20,
20,
24,
15,
52,
23,
60,
25,
61,
27,
62,
26,
31,
64,
32,
33,
36,
40,
22,
56,
57,
16,
18,
41,
16,
17,
26,
42,
43,
19,
44,
45,
19,
25,
27,
21,
46,
22,
47,
48,
23,
49,
24,
50,
30,
51,
28,
31,
29,
29,
32,
33,
53,
54,
55,
58,
59,
34,
35,
35,
36,
37,
38,
39,
63,
39,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 16,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 16,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 21,
bottom 3,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 21,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 24,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 30,
bottom 23,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 44351, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 52925, 10, -4 },
{ 5369, 10, -4 },
{ 48878, 10, -4 },
{ 83748, 10, -4 },
{ 58058, 10, -4 },
{ 78056, 10, -4 },
{ 57143, 10, -4 },
{ 92616, 10, -4 },
{ 65769, 10, -4 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 57791, 10, -4 },
{ 48711, 10, -4 },
{ 6671, 10, -3 },
{ 57711, 10, -4 },
{ 66429, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 57596, 10, -4 },
{ 62924, 10, -4 },
{ 75031, 10, -4 },
{ 66198, 10, -4 },
{ 74915, 10, -4 },
{ 5369, 10, -4 },
{ 72923, 10, -4 },
{ 65917, 10, -4 },
{ 83956, 10, -4 },
{ 74835, 10, -4 },
{ 83916, 10, -4 },
{ 74543, 10, -4 },
{ 93333, 10, -4 },
{ 83833, 10, -4 },
{ 93291, 10, -4 },
{ 65538, 10, -4 },
{ 43307, 10, -4 },
{ 42598, 10, -4 },
{ 46643, 10, -4 },
{ 68957, 10, -4 },
{ 72788, 10, -4 },
{ 3135, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 46726, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 1732, 10, -3 },
{ 28059, 10, -4 },
{ 78716, 10, -4 },
{ 71752, 10, -4 },
{ 0, 10, 0 },
{ 48807, 10, -4 },
{ 8382, 10, -3 },
{ 98702, 10, -4 },
{ 84255, 10, -4 },
{ 83737, 10, -4 },
{ 98636, 10, -4 },
{ 71736, 10, -4 },
{ 65395, 10, -4 },
{ 5934, 10, -3 },
{ 54351, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 63327, 10, -4 },
{ 63327, 10, -4 },
{ 34071, 10, -4 },
{ 43327, 10, -4 },
{ 784, 10, -2 },
{ 58801, 10, -4 },
{ 25489, 10, -4 },
{ 25798, 10, -4 },
{ 93811, 10, -4 },
{ 73874, 10, -4 },
{ 110038, 10, -4 },
{ 33327, 10, -4 },
{ 58327, 10, -4 },
{ 42808, 10, -4 },
{ 47911, 10, -4 },
{ 48189, 10, -4 },
{ 63501, 10, -4 },
{ 58601, 10, -4 },
{ 58327, 10, -4 },
{ 48327, 10, -4 },
{ 43327, 10, -4 },
{ 48327, 10, -4 },
{ 58327, 10, -4 },
{ 735, 10, -2 },
{ 34225, 10, -4 },
{ 63701, 10, -4 },
{ 786, 10, -2 },
{ 737, 10, -2 },
{ 63327, 10, -4 },
{ 3438, 10, -3 },
{ 89012, 10, -4 },
{ 78874, 10, -4 },
{ 94393, 10, -4 },
{ 8929, 10, -3 },
{ 105239, 10, -4 },
{ 94678, 10, -4 },
{ 110844, 10, -4 },
{ 105528, 10, -4 },
{ 120035, 10, -4 },
{ 55217, 10, -4 },
{ 48948, 10, -4 },
{ 42066, 10, -4 },
{ 4241, 10, -3 },
{ 49414, 10, -4 },
{ 64527, 10, -4 },
{ 42501, 10, -4 },
{ 49404, 10, -4 },
{ 40227, 10, -4 },
{ 42127, 10, -4 },
{ 64527, 10, -4 },
{ 33976, 10, -4 },
{ 68697, 10, -4 },
{ 66427, 10, -4 },
{ 57958, 10, -4 },
{ 30227, 10, -4 },
{ 30227, 10, -4 },
{ 3659, 10, -3 },
{ 40468, 10, -4 },
{ 46427, 10, -4 },
{ 84599, 10, -4 },
{ 52602, 10, -4 },
{ 91578, 10, -4 },
{ 25893, 10, -4 },
{ 117044, 10, -4 },
{ 10867, 10, -3 },
{ 120178, 10, -4 },
{ 126233, 10, -4 },
{ 119892, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
18,
18,
19,
20,
22,
23,
24,
25,
27,
28,
34,
34,
35,
36,
37,
38
},
aid2 {
2,
4,
19,
25,
27,
2,
13,
5,
30,
28,
29,
29,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 977, 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 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 5
},
{
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 '00000371E07A3C000400000000000000000000000000000000003460
C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420
000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000
300000000000000000'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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrah
ydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydr
o-7H-tetracene-5,12-dione;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 "(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxa
nyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-
tetracene-5,12-dione;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 "(7S,9S)-7-[(2R,4S,5R,6<
I>S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydrox
yacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-
yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetrace
ne-5,12-dione;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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-
7H-tetracene-5,12-dione;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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrah
ydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tet
racene-5,12-quinone;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/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15
-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(
11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15
-,17-,22-,27-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MWWSFMDVAYGXBV-FGBSZODSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "579.1507385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30ClNO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=
C5)OC)O)(C(=O)CO)O)N)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]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(
=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)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 { 206, 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 "579.1507385"
}
},
count {
heavy-atom 40,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 81
}
}
}