PC-Compounds ::= {
{
id {
id cid 11296583
},
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
},
element {
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,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
44,
45,
45,
45
},
aid2 {
14,
19,
19,
23,
17,
29,
15,
63,
29,
38,
25,
74,
27,
75,
26,
34,
77,
35,
37,
41,
45,
18,
61,
62,
16,
22,
46,
16,
21,
26,
47,
48,
18,
23,
49,
20,
50,
20,
51,
52,
53,
24,
54,
55,
24,
25,
28,
56,
27,
30,
34,
31,
57,
58,
59,
32,
60,
31,
35,
37,
33,
64,
65,
36,
66,
67,
68,
69,
39,
38,
70,
71,
40,
72,
73,
40,
41,
42,
43,
44,
76,
44,
78,
79,
80,
81,
82
},
order {
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,
double,
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 16,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 21,
bottom 16,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 18,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 20,
bottom 17,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 20,
bottom 2,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 28,
bottom 17,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 5,
bottom 32,
below 60,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 93537, 10, -4 },
{ 2866, 10, -3 },
{ 8949, 10, -3 },
{ 12436, 10, -3 },
{ 9867, 10, -3 },
{ 118667, 10, -4 },
{ 97754, 10, -4 },
{ 133228, 10, -4 },
{ 106381, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 98403, 10, -4 },
{ 89322, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 107321, 10, -4 },
{ 98323, 10, -4 },
{ 54641, 10, -4 },
{ 10704, 10, -3 },
{ 98207, 10, -4 },
{ 103536, 10, -4 },
{ 115642, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 106809, 10, -4 },
{ 115527, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 113534, 10, -4 },
{ 106528, 10, -4 },
{ 2, 10, 0 },
{ 124567, 10, -4 },
{ 2, 10, 0 },
{ 115447, 10, -4 },
{ 124527, 10, -4 },
{ 115154, 10, -4 },
{ 133944, 10, -4 },
{ 124444, 10, -4 },
{ 133903, 10, -4 },
{ 106149, 10, -4 },
{ 89294, 10, -4 },
{ 8321, 10, -3 },
{ 87254, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 109569, 10, -4 },
{ 113399, 10, -4 },
{ 54641, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 87337, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 119327, 10, -4 },
{ 112364, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 89418, 10, -4 },
{ 124431, 10, -4 },
{ 139314, 10, -4 },
{ 124867, 10, -4 },
{ 124349, 10, -4 },
{ 139248, 10, -4 },
{ 112348, 10, -4 },
{ 106006, 10, -4 },
{ 99951, 10, -4 }
},
y {
{ -9435, 10, -4 },
{ -9435, 10, -4 },
{ -29435, 10, -4 },
{ -38691, 10, -4 },
{ -29435, 10, -4 },
{ 5637, 10, -4 },
{ -13961, 10, -4 },
{ -47273, 10, -4 },
{ -46965, 10, -4 },
{ 21049, 10, -4 },
{ 1112, 10, -4 },
{ 37276, 10, -4 },
{ -39435, 10, -4 },
{ -14435, 10, -4 },
{ -29954, 10, -4 },
{ -24851, 10, -4 },
{ -24435, 10, -4 },
{ -29435, 10, -4 },
{ -14435, 10, -4 },
{ -24435, 10, -4 },
{ -24574, 10, -4 },
{ -9261, 10, -4 },
{ -14435, 10, -4 },
{ -14161, 10, -4 },
{ 738, 10, -4 },
{ -38537, 10, -4 },
{ -9061, 10, -4 },
{ -9435, 10, -4 },
{ -24435, 10, -4 },
{ 5838, 10, -4 },
{ 938, 10, -4 },
{ -14435, 10, -4 },
{ -9435, 10, -4 },
{ -38382, 10, -4 },
{ 1625, 10, -3 },
{ -14435, 10, -4 },
{ 6112, 10, -4 },
{ -24435, 10, -4 },
{ 21631, 10, -4 },
{ 16528, 10, -4 },
{ 32477, 10, -4 },
{ 21916, 10, -4 },
{ 38082, 10, -4 },
{ 32766, 10, -4 },
{ 47273, 10, -4 },
{ -8235, 10, -4 },
{ -23814, 10, -4 },
{ -30696, 10, -4 },
{ -30635, 10, -4 },
{ -32535, 10, -4 },
{ -17535, 10, -4 },
{ -30261, 10, -4 },
{ -23358, 10, -4 },
{ -30352, 10, -4 },
{ -23348, 10, -4 },
{ -8235, 10, -4 },
{ -4065, 10, -4 },
{ -6335, 10, -4 },
{ -14804, 10, -4 },
{ -21335, 10, -4 },
{ -42535, 10, -4 },
{ -42535, 10, -4 },
{ -38786, 10, -4 },
{ -15511, 10, -4 },
{ -8609, 10, -4 },
{ -4685, 10, -4 },
{ -4685, 10, -4 },
{ -36172, 10, -4 },
{ -32294, 10, -4 },
{ -8609, 10, -4 },
{ -15511, 10, -4 },
{ -23358, 10, -4 },
{ -30261, 10, -4 },
{ 11837, 10, -4 },
{ -2016, 10, -3 },
{ 18816, 10, -4 },
{ -46869, 10, -4 },
{ 44282, 10, -4 },
{ 35908, 10, -4 },
{ 47416, 10, -4 },
{ 53471, 10, -4 },
{ 4713, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
18,
19,
22,
22,
23,
24,
25,
27,
29,
30,
39,
39,
40,
41,
42,
43
},
aid2 {
1,
4,
3,
13,
1,
24,
25,
28,
27,
30,
31,
3,
31,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
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 { 112, 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 13
},
{
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 5
},
{
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 7
},
{
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
C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420
000888814608C81F373686B51AA3716027F0110EB987CBECFCCEC100030000180000C200061000
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)-4-amino-6-methyl-5-[(2R)-tetrahyd
ropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl
)-4-methoxy-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)-4-amino-6-methyl-5-[[(2R)-2-oxan
yl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,1
0-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)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-tri
hydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-di
one"
},
{
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)-4-amino-6-methyl-5-[(2R)-oxan-2-y
l]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydr
o-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)-4-azanyl-6-methyl-5-[(2R)-oxan-2-
yl]oxy-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-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)-4-amino-6-methyl-5-[(2R)-tetrahyd
ropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-meth
oxy-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/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-
22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-
6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2
,1-2H3/t14-,17-,19-,21+,22-,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 "KMSKQZKKOZQFFG-YXRRJAAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "627.23157562"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H37NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "627.6"
},
{
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)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=
C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6"
},
{
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[C@@H]6CCCCO6"
},
{
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 { 204, 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 "627.23157562"
}
},
count {
heavy-atom 45,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}