PC-Compounds ::= {
{
id {
id cid 62770
},
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
},
element {
cl,
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,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
39,
39,
39
},
aid2 {
69,
13,
19,
19,
23,
14,
51,
22,
60,
24,
61,
26,
62,
25,
31,
32,
35,
39,
21,
55,
56,
15,
17,
40,
15,
16,
25,
41,
42,
18,
43,
44,
18,
24,
26,
20,
45,
21,
46,
47,
22,
48,
23,
49,
29,
50,
27,
30,
28,
28,
31,
32,
52,
53,
54,
57,
58,
59,
33,
34,
34,
35,
36,
37,
38,
63,
38,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 15,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 15,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 20,
bottom 3,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 20,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 21,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 29,
bottom 22,
below 50,
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
},
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 },
{ 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 },
{ 73018, 10, -4 },
{ 79122, 10, -4 },
{ 72827, 10, -4 },
{ 0, 10, 0 },
{ 48807, 10, -4 },
{ 8382, 10, -3 },
{ 98702, 10, -4 },
{ 83737, 10, -4 },
{ 98636, 10, -4 },
{ 71736, 10, -4 },
{ 65395, 10, -4 },
{ 5934, 10, -3 },
{ 54351, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 63339, 10, -4 },
{ 63339, 10, -4 },
{ 34083, 10, -4 },
{ 43339, 10, -4 },
{ 78411, 10, -4 },
{ 58813, 10, -4 },
{ 25501, 10, -4 },
{ 93822, 10, -4 },
{ 73885, 10, -4 },
{ 110049, 10, -4 },
{ 33339, 10, -4 },
{ 58339, 10, -4 },
{ 42819, 10, -4 },
{ 47923, 10, -4 },
{ 482, 10, -2 },
{ 63512, 10, -4 },
{ 58613, 10, -4 },
{ 58339, 10, -4 },
{ 48339, 10, -4 },
{ 43339, 10, -4 },
{ 48339, 10, -4 },
{ 58339, 10, -4 },
{ 73512, 10, -4 },
{ 34237, 10, -4 },
{ 63713, 10, -4 },
{ 78611, 10, -4 },
{ 73712, 10, -4 },
{ 63339, 10, -4 },
{ 34391, 10, -4 },
{ 89024, 10, -4 },
{ 78885, 10, -4 },
{ 94405, 10, -4 },
{ 89302, 10, -4 },
{ 105251, 10, -4 },
{ 9469, 10, -3 },
{ 110856, 10, -4 },
{ 10554, 10, -3 },
{ 120047, 10, -4 },
{ 55229, 10, -4 },
{ 4896, 10, -3 },
{ 42078, 10, -4 },
{ 42422, 10, -4 },
{ 49426, 10, -4 },
{ 64539, 10, -4 },
{ 42513, 10, -4 },
{ 49416, 10, -4 },
{ 40239, 10, -4 },
{ 42139, 10, -4 },
{ 64539, 10, -4 },
{ 33987, 10, -4 },
{ 68708, 10, -4 },
{ 66439, 10, -4 },
{ 5797, 10, -3 },
{ 30239, 10, -4 },
{ 30239, 10, -4 },
{ 28192, 10, -4 },
{ 34487, 10, -4 },
{ 4059, 10, -3 },
{ 46439, 10, -4 },
{ 84611, 10, -4 },
{ 52614, 10, -4 },
{ 9159, 10, -3 },
{ 117055, 10, -4 },
{ 108681, 10, -4 },
{ 12019, 10, -3 },
{ 126245, 10, -4 },
{ 119903, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
17,
17,
18,
19,
21,
22,
23,
24,
26,
27,
33,
33,
34,
35,
36,
37
},
aid2 {
2,
4,
18,
24,
26,
2,
12,
5,
29,
27,
28,
28,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 96, 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 "2021.10.14"
},
value ival 11
},
{
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 6
},
{
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 4
},
{
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)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetrac
ene-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)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-met
hyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-d
ione;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)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-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)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dio
ne;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,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-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)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetrac
ene-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/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16
-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)
25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,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 "GUGHGUXZJWAIAS-QQYBVWGSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "563.1558238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30ClNO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "564.0"
},
{
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)C)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)C)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 { 186, 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 "563.1558238"
}
},
count {
heavy-atom 39,
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 -1
}
}
}