PC-Compounds ::= {
{
id {
id cid 69780207
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
20,
21,
22,
23,
23,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
14,
55,
19,
21,
62,
25,
63,
22,
30,
68,
31,
47,
98,
47,
17,
28,
29,
27,
34,
35,
31,
66,
67,
14,
15,
17,
48,
19,
21,
16,
49,
50,
18,
20,
51,
22,
52,
19,
25,
23,
53,
54,
24,
24,
26,
27,
31,
26,
30,
32,
56,
57,
58,
59,
60,
61,
33,
33,
64,
65,
69,
70,
71,
72,
73,
74,
37,
38,
75,
76,
39,
77,
78,
40,
79,
80,
41,
81,
82,
42,
83,
84,
43,
85,
86,
44,
87,
88,
45,
89,
90,
46,
91,
92,
47,
93,
94,
95,
96,
97
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 17,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 19,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 20,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 13,
bottom 22,
below 52,
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
},
conformers {
{
x {
{ 47956, 10, -4 },
{ 56616, 10, -4 },
{ 35705, 10, -4 },
{ 741, 10, -2 },
{ 21315, 10, -4 },
{ 92473, 10, -4 },
{ 21354, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 39132, 10, -4 },
{ 92473, 10, -4 },
{ 12636, 10, -4 },
{ 47956, 10, -4 },
{ 47956, 10, -4 },
{ 56616, 10, -4 },
{ 65277, 10, -4 },
{ 39017, 10, -4 },
{ 65277, 10, -4 },
{ 56616, 10, -4 },
{ 74216, 10, -4 },
{ 39017, 10, -4 },
{ 29956, 10, -4 },
{ 83277, 10, -4 },
{ 29956, 10, -4 },
{ 74216, 10, -4 },
{ 83277, 10, -4 },
{ 92588, 10, -4 },
{ 3053, 10, -3 },
{ 4785, 10, -3 },
{ 92588, 10, -4 },
{ 21315, 10, -4 },
{ 102026, 10, -4 },
{ 102026, 10, -4 },
{ 101074, 10, -4 },
{ 83755, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
{ 83312, 10, -4 },
{ 4001, 10, -3 },
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{ 3135, 10, -3 },
{ 100632, 10, -4 },
{ 2269, 10, -3 },
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{ 1403, 10, -3 },
{ 48022, 10, -4 },
{ 52631, 10, -4 },
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{ 44427, 10, -4 },
{ 7017, 10, -3 },
{ 78152, 10, -4 },
{ 43971, 10, -4 },
{ 27369, 10, -4 },
{ 25197, 10, -4 },
{ 33692, 10, -4 },
{ 44812, 10, -4 },
{ 53255, 10, -4 },
{ 50888, 10, -4 },
{ 29612, 10, -4 },
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{ 107383, 10, -4 },
{ 107383, 10, -4 },
{ 7278, 10, -4 },
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{ 97913, 10, -4 },
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{ 7835, 10, -3 },
{ 86793, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
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{ 53346, 10, -4 },
{ 78637, 10, -4 },
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{ 104617, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 112392, 10, -4 },
{ 114662, 10, -4 },
{ 106192, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 4621, 10, -3 },
{ 5121, 10, -3 },
{ 50992, 10, -4 },
{ 51556, 10, -4 },
{ 20968, 10, -4 },
{ 51986, 10, -4 },
{ 51451, 10, -4 },
{ 90492, 10, -4 },
{ 75492, 10, -4 },
{ 10864, 10, -4 },
{ 10433, 10, -4 },
{ 36485, 10, -4 },
{ 2621, 10, -3 },
{ 3621, 10, -3 },
{ 2121, 10, -3 },
{ 2621, 10, -3 },
{ 20863, 10, -4 },
{ 3621, 10, -3 },
{ 4121, 10, -3 },
{ 20863, 10, -4 },
{ 41556, 10, -4 },
{ 26002, 10, -4 },
{ 26002, 10, -4 },
{ 36418, 10, -4 },
{ 41556, 10, -4 },
{ 36418, 10, -4 },
{ 20432, 10, -4 },
{ 5764, 10, -4 },
{ 5964, 10, -4 },
{ 41987, 10, -4 },
{ 41451, 10, -4 },
{ 25785, 10, -4 },
{ 36635, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 85492, 10, -4 },
{ 90492, 10, -4 },
{ 90492, 10, -4 },
{ 85492, 10, -4 },
{ 85492, 10, -4 },
{ 90492, 10, -4 },
{ 90492, 10, -4 },
{ 85492, 10, -4 },
{ 85492, 10, -4 },
{ 90492, 10, -4 },
{ 90492, 10, -4 },
{ 85492, 10, -4 },
{ 1771, 10, -3 },
{ 1646, 10, -3 },
{ 1646, 10, -3 },
{ 1771, 10, -3 },
{ 17836, 10, -4 },
{ 16165, 10, -4 },
{ 16073, 10, -4 },
{ 50959, 10, -4 },
{ 11097, 10, -4 },
{ 2602, 10, -4 },
{ 431, 10, -4 },
{ 559, 10, -4 },
{ 2926, 10, -4 },
{ 11369, 10, -4 },
{ 52139, 10, -4 },
{ 54718, 10, -4 },
{ 22664, 10, -4 },
{ 39755, 10, -4 },
{ 39605, 10, -4 },
{ 30285, 10, -4 },
{ 55148, 10, -4 },
{ 0, 10, 0 },
{ 2171, 10, -4 },
{ 10666, 10, -4 },
{ 10938, 10, -4 },
{ 2496, 10, -4 },
{ 129, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 80742, 10, -4 },
{ 95241, 10, -4 },
{ 95241, 10, -4 },
{ 85122, 10, -4 },
{ 93592, 10, -4 },
{ 95861, 10, -4 },
{ 87392, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
16,
17,
23,
23,
26,
27,
30,
32
},
aid2 {
48,
1,
51,
10,
26,
27,
30,
32,
33,
33
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 11
},
{
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 6
},
{
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 13
},
{
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 '00000371F07F3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC1980432CE834002008802A5D258028200002122
00088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000
340000000000000000'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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dodecanoic
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dodecanoic
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,5aR,12a<
I>R)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dodecanoic
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dodecanoic
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
kis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carb
oxamide;dodecanoic 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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;lauric 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/C23H27N3O7.C12H24O2/c1-25(2)12-5-6-13(27)15-10(12
)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-2-3
-4-5-6-7-8-9-10-11-12(13)14/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);2
-11H2,1H3,(H,13,14)/t9-,11-,17-,23-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ISIPJFZMZNDCSX-VQAITOIOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "657.36253021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H51N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "657.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)O.CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C
(=C(C1=O)C(=O)N)O)O)O)O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)O.CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4
C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C"
},
{
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 { 202, 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 "657.36253021"
}
},
count {
heavy-atom 47,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}