PC-Compounds ::= {
{
id {
id cid 54683010
},
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
},
element {
cl,
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,
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,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
32,
32,
33
},
aid2 {
58,
15,
42,
17,
43,
19,
20,
51,
23,
52,
22,
30,
57,
31,
16,
28,
29,
31,
55,
56,
14,
15,
16,
34,
14,
17,
18,
35,
36,
37,
19,
20,
22,
38,
21,
26,
19,
23,
24,
25,
27,
24,
25,
31,
30,
39,
40,
41,
32,
44,
45,
46,
47,
48,
49,
50,
33,
33,
53,
54
},
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 16,
bottom 15,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 17,
bottom 18,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 13,
bottom 21,
below 26,
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
},
conformers {
{
x {
{ 45053, 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 },
{ 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 },
{ 40743, 10, -4 },
{ 5795, 10, -3 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 26399, 10, -4 },
{ 56505, 10, -4 },
{ 58676, 10, -4 },
{ 67171, 10, -4 },
{ 36693, 10, -4 },
{ 68675, 10, -4 },
{ 85238, 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 },
{ 55053, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 7138, 10, -3 },
{ 37316, 10, -4 },
{ 7638, 10, -3 },
{ 76162, 10, -4 },
{ 76726, 10, -4 },
{ 46138, 10, -4 },
{ 77156, 10, -4 },
{ 76621, 10, -4 },
{ 36034, 10, -4 },
{ 61655, 10, -4 },
{ 5138, 10, -3 },
{ 5138, 10, -3 },
{ 4638, 10, -3 },
{ 6138, 10, -3 },
{ 46033, 10, -4 },
{ 46033, 10, -4 },
{ 6138, 10, -3 },
{ 6638, 10, -3 },
{ 66726, 10, -4 },
{ 51172, 10, -4 },
{ 51172, 10, -4 },
{ 66726, 10, -4 },
{ 61588, 10, -4 },
{ 61588, 10, -4 },
{ 37431, 10, -4 },
{ 45602, 10, -4 },
{ 30934, 10, -4 },
{ 31134, 10, -4 },
{ 67157, 10, -4 },
{ 66621, 10, -4 },
{ 50955, 10, -4 },
{ 61805, 10, -4 },
{ 4288, 10, -3 },
{ 4518, 10, -3 },
{ 4163, 10, -3 },
{ 4163, 10, -3 },
{ 42882, 10, -4 },
{ 40593, 10, -4 },
{ 32098, 10, -4 },
{ 3427, 10, -3 },
{ 76129, 10, -4 },
{ 31983, 10, -4 },
{ 39403, 10, -4 },
{ 36267, 10, -4 },
{ 27772, 10, -4 },
{ 25601, 10, -4 },
{ 2573, 10, -3 },
{ 28097, 10, -4 },
{ 36539, 10, -4 },
{ 77309, 10, -4 },
{ 79888, 10, -4 },
{ 47834, 10, -4 },
{ 64925, 10, -4 },
{ 64775, 10, -4 },
{ 55455, 10, -4 },
{ 80318, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
17,
21,
21,
25,
27,
30,
32
},
aid2 {
34,
14,
2,
10,
3,
25,
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 { 971, 10, 0 }
},
{
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 9
},
{
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 7
},
{
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 2
},
{
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 '00000371E07B3C000400000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC198043206834002008802A15210028200002020
00088801CE08C809273E8A913284700027E011099907FEFEF7AE8000010000180000C000060000
300000000000000000'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,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor
ide"
},
{
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,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor
ide"
},
{
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,6S,12aR)
-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride"
},
{
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,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlor
ide"
},
{
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,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-
pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-car
boxamide;hydrochloride"
},
{
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,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydr
oxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlo
ride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)
13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15
,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9?,10-,15-,21+,22-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YCIHPQHVWDULOY-BZJZLAOJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.1299435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.9"
},
{
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=C1C=CC=C4O)O)O)O)C(=O
)N)N(C)C)O.Cl"
},
{
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(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=C
C=C4O)O)O)O)C(=O)N)N(C)C)O.Cl"
},
{
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 { 182, 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 "480.1299435"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}