PC-Compounds ::= {
{
id {
id cid 54747624
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
29,
30,
31,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45
},
aid2 {
34,
22,
55,
24,
56,
26,
27,
63,
30,
64,
29,
37,
69,
38,
41,
76,
42,
77,
43,
78,
44,
79,
45,
80,
46,
81,
46,
23,
35,
36,
38,
67,
68,
21,
22,
23,
47,
21,
24,
25,
48,
49,
50,
26,
27,
29,
51,
28,
33,
26,
30,
31,
32,
34,
31,
32,
38,
37,
52,
53,
54,
39,
57,
58,
59,
60,
61,
62,
40,
40,
65,
66,
42,
43,
70,
44,
71,
45,
72,
46,
73,
74,
75
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 19,
above 21,
top 23,
bottom 22,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 25,
bottom 24,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 19,
bottom 26,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 17,
top 19,
bottom 29,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 20,
bottom 28,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 42,
bottom 43,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 41,
bottom 44,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 12,
top 41,
bottom 45,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 13,
top 46,
bottom 42,
below 73,
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
},
conformers {
{
x {
{ 85194, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 54383, 10, -4 },
{ 45723, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 10, -4 },
{ 80364, 10, -4 },
{ 19742, 10, -4 },
{ 28402, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 75998, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 75998, 10, -4 },
{ 61838, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 54383, 10, -4 },
{ 45723, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 10, -4 },
{ 71703, 10, -4 },
{ 28402, 10, -4 },
{ 40743, 10, -4 },
{ 57933, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 37149, 10, -4 },
{ 56505, 10, -4 },
{ 58676, 10, -4 },
{ 67171, 10, -4 },
{ 36693, 10, -4 },
{ 68675, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 22334, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 49013, 10, -4 },
{ 51092, 10, -4 },
{ 68412, 10, -4 },
{ 31693, 10, -4 },
{ 75689, 10, -4 },
{ 67718, 10, -4 },
{ 59752, 10, -4 },
{ 40353, 10, -4 },
{ 68412, 10, -4 },
{ 31693, 10, -4 },
{ 85733, 10, -4 },
{ 14372, 10, -4 }
},
y {
{ 10002, 10, -4 },
{ 45779, 10, -4 },
{ 11715, 10, -4 },
{ 50779, 10, -4 },
{ 50561, 10, -4 },
{ 51125, 10, -4 },
{ 20537, 10, -4 },
{ 51556, 10, -4 },
{ 5102, 10, -3 },
{ 103168, 10, -4 },
{ 78168, 10, -4 },
{ 78168, 10, -4 },
{ 103168, 10, -4 },
{ 88168, 10, -4 },
{ 93168, 10, -4 },
{ 78168, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 25779, 10, -4 },
{ 25779, 10, -4 },
{ 20779, 10, -4 },
{ 35779, 10, -4 },
{ 20432, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 25571, 10, -4 },
{ 41126, 10, -4 },
{ 35987, 10, -4 },
{ 35987, 10, -4 },
{ 1183, 10, -3 },
{ 20002, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 41556, 10, -4 },
{ 4102, 10, -3 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 93168, 10, -4 },
{ 88168, 10, -4 },
{ 88168, 10, -4 },
{ 93168, 10, -4 },
{ 93168, 10, -4 },
{ 88168, 10, -4 },
{ 17279, 10, -4 },
{ 17279, 10, -4 },
{ 16029, 10, -4 },
{ 16029, 10, -4 },
{ 17405, 10, -4 },
{ 14992, 10, -4 },
{ 6497, 10, -4 },
{ 8669, 10, -4 },
{ 50528, 10, -4 },
{ 6382, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39324, 10, -4 },
{ 39174, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 96268, 10, -4 },
{ 85068, 10, -4 },
{ 85068, 10, -4 },
{ 96268, 10, -4 },
{ 97918, 10, -4 },
{ 97918, 10, -4 },
{ 106268, 10, -4 },
{ 75068, 10, -4 },
{ 75068, 10, -4 },
{ 106268, 10, -4 },
{ 91268, 10, -4 },
{ 90068, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
19,
20,
22,
23,
24,
28,
28,
32,
34,
37,
39,
41,
42,
43,
44
},
aid2 {
47,
48,
2,
17,
3,
32,
34,
37,
39,
40,
40,
10,
11,
12,
13
}
}
}
}
}
},
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 { 118, 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 16
},
{
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 12
},
{
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 7
},
{
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 '00000371F07B3C000400000000000000000000000000000000003060
81000000000000810000001E02100800000D7EE19826320E834002008802A1D218028200002025
00088801CE0AC809373E8B923284700027E011099907FEFEF7EE8020012000190000C040064000
320000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
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 "(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aS,6S,1
2aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydrox
y-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamid
e;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-6-methy
l-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydr
otetracene-2-carboxamide;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H23ClN2O8.C6H12O7/c1-21(32)7-6-8-15(25(2)3)17(
28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;7-1-2
(8)3(9)4(10)5(11)6(12)13/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);2-5,
7-11H,1H2,(H,12,13)/t7-,8-,15-,21-,22-;2-,3-,4+,5-/m01/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VXHVIGMGCLBBNG-KAUUMSSLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "674.1725961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H35ClN2O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "675.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)
O)C(=O)N)N(C)C)O.C(C(C(C(C(C(=O)O)O)O)O)O)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@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C
(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
)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 { 32, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "674.1725961"
}
},
count {
heavy-atom 46,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}