PC-Compounds ::= {
{
id {
id cid 69488137
},
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,
84,
85,
86
},
element {
cl,
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
26,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
37,
38,
38,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50
},
aid2 {
47,
48,
18,
59,
19,
60,
23,
24,
68,
27,
69,
26,
34,
74,
35,
41,
83,
42,
84,
85,
86,
20,
32,
33,
35,
72,
73,
18,
19,
20,
51,
18,
21,
22,
52,
53,
23,
24,
26,
54,
25,
30,
55,
23,
27,
28,
29,
31,
28,
29,
35,
34,
56,
57,
58,
36,
61,
62,
63,
64,
65,
66,
67,
37,
37,
70,
71,
39,
40,
75,
76,
41,
43,
42,
44,
45,
46,
47,
77,
48,
78,
49,
79,
50,
80,
49,
50,
81,
82
},
order {
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 20,
bottom 19,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 22,
bottom 21,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 17,
bottom 16,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 16,
bottom 26,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 17,
top 30,
bottom 25,
below 55,
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,
84,
85,
86
},
conformers {
{
x {
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{ 92454, 10, -4 },
{ 80394, 10, -4 },
{ 71734, 10, -4 },
{ 80394, 10, -4 },
{ 59483, 10, -4 },
{ 97878, 10, -4 },
{ 45093, 10, -4 },
{ 116251, 10, -4 },
{ 45132, 10, -4 },
{ 75133, 10, -4 },
{ 57813, 10, -4 },
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{ 6291, 10, -3 },
{ 36414, 10, -4 },
{ 71734, 10, -4 },
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{ 80394, 10, -4 },
{ 62795, 10, -4 },
{ 107055, 10, -4 },
{ 53734, 10, -4 },
{ 97994, 10, -4 },
{ 53734, 10, -4 },
{ 107055, 10, -4 },
{ 97878, 10, -4 },
{ 116366, 10, -4 },
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{ 101114, 10, -4 },
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{ 101114, 10, -4 },
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{ 0, 10, 0 }
},
y {
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{ 62, 10, -2 },
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{ 133279, 10, -4 },
{ 133842, 10, -4 },
{ 103255, 10, -4 },
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{ 133738, 10, -4 },
{ 562, 10, -2 },
{ 262, 10, -2 },
{ 66178, 10, -4 },
{ 9315, 10, -3 },
{ 118771, 10, -4 },
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{ 118705, 10, -4 },
{ 118705, 10, -4 },
{ 9315, 10, -3 },
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{ 88051, 10, -4 },
{ 88251, 10, -4 },
{ 124274, 10, -4 },
{ 123738, 10, -4 },
{ 108071, 10, -4 },
{ 118921, 10, -4 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 562, 10, -2 },
{ 112, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 512, 10, -2 },
{ 62, 10, -2 },
{ 112746, 10, -4 },
{ 99997, 10, -4 },
{ 100396, 10, -4 },
{ 99998, 10, -4 },
{ 99998, 10, -4 },
{ 93222, 10, -4 },
{ 86951, 10, -4 },
{ 93079, 10, -4 },
{ 90396, 10, -4 },
{ 133246, 10, -4 },
{ 96519, 10, -4 },
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{ 121892, 10, -4 },
{ 112571, 10, -4 },
{ 137435, 10, -4 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 3, 10, 0 },
{ 243, 10, -2 },
{ 624, 10, -2 },
{ 81, 10, -2 },
{ 543, 10, -2 },
{ 0, 10, 0 },
{ 624, 10, -2 },
{ 231, 10, -2 },
{ 69278, 10, -4 },
{ 69278, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
25,
25,
29,
31,
34,
36,
39,
39,
40,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
aid2 {
51,
52,
3,
4,
14,
30,
29,
31,
34,
36,
37,
37,
41,
43,
42,
44,
45,
46,
47,
48,
49,
50,
49,
50
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 118, 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 "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07F3C000600000000000000000000000000000000003060
C1820000000000815000001E02100800000D7EE198263206834002008802A15210028200002025
00088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000180000C040065000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol;hydrate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6
R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-
2-carboxamide;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,
11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetr
acene-2-carboxamide;4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]pheno
l;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamid
e;4-chloro-2-(5-chloro-2-hydroxy-benzyl)phenol;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N2O8.C13H10Cl2O2.H2O/c1-7-8-5-4-6-9(25)11(8
)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;14
-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17;/h4-7,10,14-15,17,25-27,30,32H,1-
3H3,(H2,23,31);1-4,6-7,16-17H,5H2;1H2/t7-,10+,14+,15-,17-,22-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODRCIBFHEPKNQO-QFWOMMJSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "730.1696154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H36Cl2N2O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "731.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O
)N)N(C)C)O.C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=
C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O.O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 223, 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 "730.1696154"
}
},
count {
heavy-atom 50,
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 3,
tautomers -1
}
}
}