PC-Compounds ::= {
{
id {
id cid 6604373
},
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 {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
38,
38,
38
},
aid2 {
12,
18,
18,
22,
13,
50,
21,
59,
23,
60,
25,
61,
24,
30,
31,
34,
38,
20,
54,
55,
14,
16,
39,
14,
15,
24,
40,
41,
17,
42,
43,
17,
23,
25,
19,
44,
20,
45,
46,
21,
47,
22,
48,
28,
49,
26,
29,
27,
27,
30,
31,
51,
52,
53,
56,
57,
58,
32,
33,
33,
34,
35,
36,
37,
62,
37,
63,
64,
65,
66,
67
},
order {
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 12,
above 1,
top 16,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 2,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 19,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 28,
bottom 21,
below 49,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 72925, 10, -4 },
{ 25369, 10, -4 },
{ 68878, 10, -4 },
{ 103748, 10, -4 },
{ 78058, 10, -4 },
{ 77143, 10, -4 },
{ 112616, 10, -4 },
{ 85769, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 77791, 10, -4 },
{ 68711, 10, -4 },
{ 8671, 10, -3 },
{ 77711, 10, -4 },
{ 86429, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 77596, 10, -4 },
{ 82924, 10, -4 },
{ 95031, 10, -4 },
{ 86198, 10, -4 },
{ 94915, 10, -4 },
{ 25369, 10, -4 },
{ 92923, 10, -4 },
{ 85917, 10, -4 },
{ 103956, 10, -4 },
{ 94835, 10, -4 },
{ 103916, 10, -4 },
{ 94543, 10, -4 },
{ 113333, 10, -4 },
{ 103833, 10, -4 },
{ 113291, 10, -4 },
{ 85538, 10, -4 },
{ 63307, 10, -4 },
{ 62598, 10, -4 },
{ 66643, 10, -4 },
{ 88957, 10, -4 },
{ 92788, 10, -4 },
{ 5672, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 66726, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 93018, 10, -4 },
{ 99122, 10, -4 },
{ 92827, 10, -4 },
{ 2, 10, 0 },
{ 68807, 10, -4 },
{ 10382, 10, -3 },
{ 118702, 10, -4 },
{ 103737, 10, -4 },
{ 118636, 10, -4 },
{ 91736, 10, -4 },
{ 85394, 10, -4 },
{ 7934, 10, -3 }
},
y {
{ -9435, 10, -4 },
{ -9435, 10, -4 },
{ -38691, 10, -4 },
{ -29435, 10, -4 },
{ 5637, 10, -4 },
{ -13961, 10, -4 },
{ -47273, 10, -4 },
{ 21049, 10, -4 },
{ 1112, 10, -4 },
{ 37276, 10, -4 },
{ -39435, 10, -4 },
{ -14435, 10, -4 },
{ -29954, 10, -4 },
{ -24851, 10, -4 },
{ -24574, 10, -4 },
{ -9261, 10, -4 },
{ -14161, 10, -4 },
{ -14435, 10, -4 },
{ -24435, 10, -4 },
{ -29435, 10, -4 },
{ -24435, 10, -4 },
{ -14435, 10, -4 },
{ 738, 10, -4 },
{ -38537, 10, -4 },
{ -9061, 10, -4 },
{ 5838, 10, -4 },
{ 938, 10, -4 },
{ -9435, 10, -4 },
{ -38382, 10, -4 },
{ 1625, 10, -3 },
{ 6112, 10, -4 },
{ 21631, 10, -4 },
{ 16528, 10, -4 },
{ 32477, 10, -4 },
{ 21916, 10, -4 },
{ 38082, 10, -4 },
{ 32766, 10, -4 },
{ 47273, 10, -4 },
{ -17545, 10, -4 },
{ -23814, 10, -4 },
{ -30696, 10, -4 },
{ -30352, 10, -4 },
{ -23348, 10, -4 },
{ -17535, 10, -4 },
{ -30261, 10, -4 },
{ -23358, 10, -4 },
{ -32535, 10, -4 },
{ -30635, 10, -4 },
{ -8235, 10, -4 },
{ -38786, 10, -4 },
{ -4065, 10, -4 },
{ -6335, 10, -4 },
{ -14804, 10, -4 },
{ -42535, 10, -4 },
{ -42535, 10, -4 },
{ -44582, 10, -4 },
{ -38287, 10, -4 },
{ -32183, 10, -4 },
{ -26335, 10, -4 },
{ 11837, 10, -4 },
{ -2016, 10, -3 },
{ 18816, 10, -4 },
{ 44282, 10, -4 },
{ 35908, 10, -4 },
{ 47416, 10, -4 },
{ 53471, 10, -4 },
{ 4713, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
16,
16,
17,
18,
20,
21,
22,
23,
25,
26,
32,
32,
33,
34,
35,
36
},
aid2 {
1,
3,
17,
23,
25,
1,
11,
4,
28,
26,
27,
27,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 96, 10, 1 }
},
{
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 11
},
{
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 5
},
{
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 4
},
{
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 '00000371E07A3C000000000000000000000000000000000000003460
C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420
000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,9R)-9-acetyl-7-[(2S,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"
},
{
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 "(7R,9R)-9-acetyl-7-[[(2S,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"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,9R)-9-acetyl-7-[(2S,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"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,9R)-9-acetyl-7-[(2S,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"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,9R)-7-[(2S,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"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,9R)-9-acetyl-7-[(2S,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"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-2
7(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(2
1)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17+,22+,27+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "STQGQHZAVUOBTE-GVTUGOAOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.17914612"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H29NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C
3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O"
},
{
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 { 186, 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 "527.17914612"
}
},
count {
heavy-atom 38,
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 1,
tautomers -1
}
}
}