PC-Compounds ::= {
{
id {
id cid 71308776
},
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113
},
element {
ca,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 12,
value -1
},
{
aid 13,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
25,
26,
26,
26,
26,
27,
27,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
40,
41,
42,
42,
43,
43,
44,
45,
46,
47,
48,
48,
48,
49,
49,
49,
50,
51,
52,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
61,
64,
64,
65,
65,
66,
67
},
aid2 {
28,
82,
29,
83,
30,
84,
31,
85,
34,
86,
35,
87,
38,
39,
46,
102,
47,
103,
40,
41,
44,
45,
60,
108,
61,
109,
62,
63,
32,
56,
57,
33,
58,
59,
62,
110,
111,
63,
112,
113,
28,
30,
32,
68,
29,
31,
33,
69,
28,
34,
36,
70,
29,
35,
37,
71,
72,
73,
38,
40,
39,
41,
44,
74,
45,
75,
42,
48,
43,
49,
38,
46,
39,
47,
52,
53,
50,
54,
51,
55,
52,
53,
50,
51,
76,
77,
78,
79,
80,
81,
60,
61,
62,
63,
64,
88,
65,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
66,
67,
66,
104,
67,
105,
106,
107
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
double,
single,
double,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 28,
top 32,
bottom 30,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 29,
top 33,
bottom 31,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 28,
top 34,
bottom 36,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 29,
top 35,
bottom 37,
below 71,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 26,
bottom 24,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 25,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 24,
bottom 38,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 25,
bottom 39,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 20,
top 24,
bottom 44,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 21,
top 25,
bottom 45,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 26,
bottom 42,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 27,
bottom 43,
below 49,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113
},
conformers {
{
x {
{ 95015, 10, -4 },
{ 121101, 10, -4 },
{ 62189, 10, -4 },
{ 115862, 10, -4 },
{ 75059, 10, -4 },
{ 1436, 10, -2 },
{ 40194, 10, -4 },
{ 121101, 10, -4 },
{ 69135, 10, -4 },
{ 138585, 10, -4 },
{ 51977, 10, -4 },
{ 103617, 10, -4 },
{ 86413, 10, -4 },
{ 858, 10, -2 },
{ 98649, 10, -4 },
{ 156958, 10, -4 },
{ 33958, 10, -4 },
{ 77159, 10, -4 },
{ 103904, 10, -4 },
{ 103617, 10, -4 },
{ 79348, 10, -4 },
{ 77121, 10, -4 },
{ 109891, 10, -4 },
{ 112441, 10, -4 },
{ 73322, 10, -4 },
{ 129762, 10, -4 },
{ 56265, 10, -4 },
{ 121101, 10, -4 },
{ 63926, 10, -4 },
{ 112441, 10, -4 },
{ 75059, 10, -4 },
{ 103502, 10, -4 },
{ 81197, 10, -4 },
{ 138701, 10, -4 },
{ 46533, 10, -4 },
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{ 58002, 10, -4 },
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{ 67398, 10, -4 },
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{ 8479, 10, -3 },
{ 147762, 10, -4 },
{ 38502, 10, -4 },
{ 94441, 10, -4 },
{ 91013, 10, -4 },
{ 138701, 10, -4 },
{ 50126, 10, -4 },
{ 133601, 10, -4 },
{ 50062, 10, -4 },
{ 147762, 10, -4 },
{ 40311, 10, -4 },
{ 94441, 10, -4 },
{ 92821, 10, -4 },
{ 157073, 10, -4 },
{ 28365, 10, -4 },
{ 95015, 10, -4 },
{ 112335, 10, -4 },
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{ 69912, 10, -4 },
{ 157073, 10, -4 },
{ 32108, 10, -4 },
{ 858, 10, -2 },
{ 102206, 10, -4 },
{ 166511, 10, -4 },
{ 2, 10, 0 },
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{ 21884, 10, -4 },
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{ 11774, 10, -3 },
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{ 82892, 10, -4 },
{ 91636, 10, -4 },
{ 90973, 10, -4 },
{ 67859, 10, -4 },
{ 64061, 10, -4 },
{ 71965, 10, -4 },
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{ 47274, 10, -4 },
{ 171868, 10, -4 },
{ 14182, 10, -4 },
{ 171868, 10, -4 },
{ 1715, 10, -3 },
{ 162291, 10, -4 },
{ 29255, 10, -4 },
{ 71763, 10, -4 },
{ 77097, 10, -4 },
{ 108838, 10, -4 },
{ 115709, 10, -4 }
},
y {
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{ 45845, 10, -4 },
{ -41397, 10, -4 },
{ 11448, 10, -4 },
{ -8281, 10, -4 },
{ 44909, 10, -4 },
{ -36569, 10, -4 },
{ 5845, 10, -4 },
{ -2004, 10, -4 },
{ 5499, 10, -4 },
{ 1372, 10, -4 },
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{ 5068, 10, -4 },
{ 4986, 10, -4 },
{ 1057, 10, -3 },
{ -7891, 10, -4 },
{ 46191, 10, -4 },
{ -44774, 10, -4 },
{ 2057, 10, -3 },
{ -24144, 10, -4 },
{ 30845, 10, -4 },
{ -28129, 10, -4 },
{ 30845, 10, -4 },
{ -25122, 10, -4 },
{ 35845, 10, -4 },
{ -3155, 10, -3 },
{ 20845, 10, -4 },
{ -18282, 10, -4 },
{ 36191, 10, -4 },
{ -34947, 10, -4 },
{ 36191, 10, -4 },
{ -28835, 10, -4 },
{ 20845, 10, -4 },
{ -15273, 10, -4 },
{ 15845, 10, -4 },
{ -11853, 10, -4 },
{ 15498, 10, -4 },
{ -14568, 10, -4 },
{ 31053, 10, -4 },
{ -22201, 10, -4 },
{ 31053, 10, -4 },
{ -3146, 10, -3 },
{ 15498, 10, -4 },
{ -8455, 10, -4 },
{ 44793, 10, -4 },
{ -38192, 10, -4 },
{ 20637, 10, -4 },
{ -11942, 10, -4 },
{ 20637, 10, -4 },
{ -21202, 10, -4 },
{ 36622, 10, -4 },
{ -26068, 10, -4 },
{ 5129, 10, -3 },
{ 5109, 10, -3 },
{ -5129, 10, -3 },
{ -48086, 10, -4 },
{ 15067, 10, -4 },
{ -4841, 10, -4 },
{ 15603, 10, -4 },
{ -17746, 10, -4 },
{ 3127, 10, -3 },
{ -19158, 10, -4 },
{ 2042, 10, -3 },
{ -8473, 10, -4 },
{ 26595, 10, -4 },
{ -25284, 10, -4 },
{ 37044, 10, -4 },
{ -31236, 10, -4 },
{ 38945, 10, -4 },
{ -35535, 10, -4 },
{ 39343, 10, -4 },
{ -36989, 10, -4 },
{ 47955, 10, -4 },
{ 50126, 10, -4 },
{ 41631, 10, -4 },
{ -4038, 10, -3 },
{ -43993, 10, -4 },
{ -36004, 10, -4 },
{ 48945, 10, -4 },
{ -43518, 10, -4 },
{ 6698, 10, -4 },
{ -5181, 10, -4 },
{ 50242, 10, -4 },
{ -4237, 10, -3 },
{ 42822, 10, -4 },
{ -32186, 10, -4 },
{ 56624, 10, -4 },
{ 54452, 10, -4 },
{ 45957, 10, -4 },
{ 45685, 10, -4 },
{ 54128, 10, -4 },
{ 56495, 10, -4 },
{ -55993, 10, -4 },
{ -55331, 10, -4 },
{ -46588, 10, -4 },
{ -42236, 10, -4 },
{ -50139, 10, -4 },
{ -53936, 10, -4 },
{ 2337, 10, -4 },
{ 5411, 10, -4 },
{ 3439, 10, -3 },
{ -21301, 10, -4 },
{ 17299, 10, -4 },
{ -4469, 10, -4 },
{ 1906, 10, -4 },
{ 9026, 10, -4 },
{ 17449, 10, -4 },
{ 2677, 10, -3 },
{ -30254, 10, -4 },
{ -22, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
42,
42,
43,
43,
50,
51,
54,
55,
60,
61,
64,
65
},
aid2 {
68,
69,
36,
37,
2,
3,
4,
5,
20,
21,
6,
7,
50,
54,
51,
55,
60,
61,
64,
65,
66,
67,
66,
67
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 20
},
{
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 12
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FBE000000080000000000000000000000000000003060
C1820000000000814000001E00100800000D7CE198063206834002008802A15210028200002020
00088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000
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 "calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-
5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-
olate"
},
{
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 "calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-
5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-
olate"
},
{
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 "calcium;(4S,4aR,5S,6S,1
2aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahyd
roxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate"
},
{
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 "calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-
5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-
olate"
},
{
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 "calcium;(4S,4aR,5S,6S,12aR)-2-aminocarbonyl-4-(dimethylami
no)-6-methyl-5,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5
a-tetrahydrotetracen-1-olate"
},
{
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 "calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-
5,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracen-1
-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)
10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,
12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12?,13-,14+,17+,21-
,22+;/m11./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VANYVCHXDYVKSI-JOFVZRTQSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "958.2433015"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C44H46CaN4O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "958.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])
C(=O)N)N(C)C)O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=
O)N)N(C)C)O)O.[Ca+2]"
},
{
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@@]1(C2[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)O.C[C@@]1(C2[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)O.[Ca+2]"
},
{
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 { 409, 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 "958.2433015"
}
},
count {
heavy-atom 67,
atom-chiral 12,
atom-chiral-def 10,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers 999
}
}
}