PC-Compounds ::= {
{
id {
id cid 151897
},
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
40,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46
},
aid2 {
15,
20,
20,
22,
17,
26,
26,
30,
16,
67,
19,
68,
29,
76,
31,
77,
33,
78,
32,
38,
81,
39,
40,
28,
74,
75,
18,
24,
47,
18,
23,
32,
19,
22,
48,
49,
50,
21,
51,
21,
52,
53,
54,
34,
55,
25,
56,
57,
25,
31,
33,
27,
58,
28,
59,
60,
29,
61,
30,
62,
37,
63,
35,
38,
36,
64,
65,
66,
36,
39,
40,
69,
70,
71,
72,
73,
41,
42,
42,
43,
44,
45,
79,
46,
80,
46,
82,
83
},
order {
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 18,
bottom 24,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 23,
bottom 18,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 17,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 21,
bottom 2,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 34,
bottom 17,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 27,
bottom 4,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 27,
bottom 29,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 28,
bottom 30,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 37,
bottom 29,
below 63,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 107566, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 103519, 10, -4 },
{ 138389, 10, -4 },
{ 112699, 10, -4 },
{ 132697, 10, -4 },
{ 111784, 10, -4 },
{ 147257, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 112432, 10, -4 },
{ 68671, 10, -4 },
{ 103352, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 121351, 10, -4 },
{ 112352, 10, -4 },
{ 12107, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 112237, 10, -4 },
{ 117565, 10, -4 },
{ 129672, 10, -4 },
{ 6001, 10, -3 },
{ 120839, 10, -4 },
{ 129556, 10, -4 },
{ 25369, 10, -4 },
{ 127564, 10, -4 },
{ 120558, 10, -4 },
{ 138597, 10, -4 },
{ 129476, 10, -4 },
{ 138557, 10, -4 },
{ 129184, 10, -4 },
{ 147974, 10, -4 },
{ 138474, 10, -4 },
{ 147932, 10, -4 },
{ 97948, 10, -4 },
{ 63301, 10, -4 },
{ 97239, 10, -4 },
{ 101284, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 68671, 10, -4 },
{ 123598, 10, -4 },
{ 127429, 10, -4 },
{ 5672, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 101367, 10, -4 },
{ 827, 10, -2 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 133357, 10, -4 },
{ 126393, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 103448, 10, -4 },
{ 138461, 10, -4 },
{ 123744, 10, -4 },
{ 153343, 10, -4 },
{ 138896, 10, -4 },
{ 138378, 10, -4 },
{ 153277, 10, -4 }
},
y {
{ -4839, 10, -4 },
{ -4839, 10, -4 },
{ -2484, 10, -3 },
{ -2484, 10, -3 },
{ -34096, 10, -4 },
{ -3484, 10, -3 },
{ -4839, 10, -4 },
{ 10233, 10, -4 },
{ -9365, 10, -4 },
{ -42678, 10, -4 },
{ -42369, 10, -4 },
{ 25644, 10, -4 },
{ 5707, 10, -4 },
{ 5161, 10, -4 },
{ -9839, 10, -4 },
{ -25359, 10, -4 },
{ -1984, 10, -3 },
{ -20256, 10, -4 },
{ -2484, 10, -3 },
{ -9839, 10, -4 },
{ -1984, 10, -3 },
{ -9839, 10, -4 },
{ -19978, 10, -4 },
{ -4666, 10, -4 },
{ -9566, 10, -4 },
{ -1984, 10, -3 },
{ -9839, 10, -4 },
{ -4839, 10, -4 },
{ -9839, 10, -4 },
{ -1984, 10, -3 },
{ 5333, 10, -4 },
{ -33941, 10, -4 },
{ -4466, 10, -4 },
{ -4839, 10, -4 },
{ 10433, 10, -4 },
{ 5534, 10, -4 },
{ -2484, 10, -3 },
{ -33787, 10, -4 },
{ 20846, 10, -4 },
{ 10707, 10, -4 },
{ 26227, 10, -4 },
{ 21123, 10, -4 },
{ 37073, 10, -4 },
{ 26512, 10, -4 },
{ 42678, 10, -4 },
{ 37362, 10, -4 },
{ -1295, 10, -3 },
{ -1674, 10, -3 },
{ -19218, 10, -4 },
{ -26101, 10, -4 },
{ -2794, 10, -3 },
{ -3639, 10, -4 },
{ -25666, 10, -4 },
{ -18763, 10, -4 },
{ -3639, 10, -4 },
{ -25756, 10, -4 },
{ -18753, 10, -4 },
{ -1674, 10, -3 },
{ -10916, 10, -4 },
{ -4013, 10, -4 },
{ -1739, 10, -4 },
{ -3639, 10, -4 },
{ -2604, 10, -3 },
{ 53, 10, -3 },
{ -1739, 10, -4 },
{ -10209, 10, -4 },
{ -34191, 10, -4 },
{ -3794, 10, -3 },
{ -1947, 10, -3 },
{ -2794, 10, -3 },
{ -30209, 10, -4 },
{ -31577, 10, -4 },
{ -27699, 10, -4 },
{ 8261, 10, -4 },
{ 8261, 10, -4 },
{ -7939, 10, -4 },
{ 16432, 10, -4 },
{ -15565, 10, -4 },
{ 40048, 10, -4 },
{ 23412, 10, -4 },
{ -42274, 10, -4 },
{ 48877, 10, -4 },
{ 40503, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
19,
20,
22,
24,
24,
25,
26,
28,
29,
30,
31,
33,
35,
41,
41,
42,
43,
44,
45
},
aid2 {
1,
5,
3,
6,
1,
34,
25,
31,
33,
3,
14,
7,
37,
35,
36,
36,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 117, 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 14
},
{
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 6
},
{
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 '00000371F07E3C000000000000000000000000000000000000003468
C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020200002420
000888814408C81B373682B51AA2714027F0110FB987CBECFCCEC100030000180000C200061000
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,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydrox
y-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]ox
y-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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,5S,6S)-5-[[(2S,4S,5S,6S)-4-amino-5-hydr
oxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-
9-(2-hydroxy-1-oxoethyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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,5S,6<
I>S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxy
acetyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydrox
y-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2
-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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)-5-[(2S,4S,5S,6S)-4-azanyl-6-methy
l-5-oxidanyl-oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-6,9,11-tris(oxida
nyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydrox
y-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]ox
y-9-glycoloyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(
2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)
27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7
-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VQHRZZISQVWPLK-UIRGBLDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "643.22649023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H37NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "643.6"
},
{
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)OC2C(OC(CC2O)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=
CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O"
},
{
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]2[C@@H](O[C@H](C[C@@H
]2O)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O"
},
{
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 { 236, 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 "643.22649023"
}
},
count {
heavy-atom 46,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}