PC-Compounds ::= {
{
id {
id cid 71300355
},
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
},
element {
cl,
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,
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 -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
23,
24,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
33,
33,
34
},
aid2 {
14,
43,
16,
44,
18,
51,
20,
21,
53,
22,
24,
54,
31,
59,
32,
17,
28,
29,
39,
32,
57,
58,
14,
16,
17,
35,
15,
36,
18,
19,
37,
20,
21,
22,
38,
23,
26,
20,
24,
25,
25,
27,
30,
27,
32,
40,
41,
42,
31,
45,
46,
47,
48,
49,
50,
33,
52,
34,
34,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 18,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 13,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 15,
bottom 23,
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,
59
},
conformers {
{
x {
{ 47494, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 40678, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 75998, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 61838, 10, -4 },
{ 75998, 10, -4 },
{ 3197, 10, -3 },
{ 21855, 10, -4 },
{ 8531, 10, -3 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 40743, 10, -4 },
{ 54708, 10, -4 },
{ 65392, 10, -4 },
{ 37149, 10, -4 },
{ 38054, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54708, 10, -4 },
{ 36692, 10, -4 },
{ 38169, 10, -4 },
{ 32041, 10, -4 },
{ 2577, 10, -3 },
{ 21926, 10, -4 },
{ 15655, 10, -4 },
{ 21783, 10, -4 },
{ 68675, 10, -4 },
{ 85238, 10, -4 },
{ 22335, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 69523, 10, -4 },
{ 34523, 10, -4 },
{ 68587, 10, -4 },
{ 29523, 10, -4 },
{ 2974, 10, -3 },
{ 59764, 10, -4 },
{ 29177, 10, -4 },
{ 28746, 10, -4 },
{ 29281, 10, -4 },
{ 69869, 10, -4 },
{ 44248, 10, -4 },
{ 54523, 10, -4 },
{ 59523, 10, -4 },
{ 54523, 10, -4 },
{ 44523, 10, -4 },
{ 59869, 10, -4 },
{ 59869, 10, -4 },
{ 44523, 10, -4 },
{ 39523, 10, -4 },
{ 39176, 10, -4 },
{ 54731, 10, -4 },
{ 54731, 10, -4 },
{ 39176, 10, -4 },
{ 44315, 10, -4 },
{ 68471, 10, -4 },
{ 44315, 10, -4 },
{ 79868, 10, -4 },
{ 69984, 10, -4 },
{ 603, 10, -2 },
{ 38745, 10, -4 },
{ 39281, 10, -4 },
{ 54948, 10, -4 },
{ 44098, 10, -4 },
{ 63022, 10, -4 },
{ 62623, 10, -4 },
{ 5033, 10, -3 },
{ 62897, 10, -4 },
{ 69797, 10, -4 },
{ 71633, 10, -4 },
{ 73804, 10, -4 },
{ 65309, 10, -4 },
{ 72623, 10, -4 },
{ 29774, 10, -4 },
{ 79796, 10, -4 },
{ 86068, 10, -4 },
{ 7994, 10, -3 },
{ 76184, 10, -4 },
{ 70056, 10, -4 },
{ 63785, 10, -4 },
{ 7392, 10, -3 },
{ 665, 10, -2 },
{ 28593, 10, -4 },
{ 26015, 10, -4 },
{ 58068, 10, -4 },
{ 40977, 10, -4 },
{ 41127, 10, -4 },
{ 50448, 10, -4 },
{ 25584, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
23,
23,
27,
30,
31,
33
},
aid2 {
35,
2,
37,
3,
11,
4,
27,
30,
31,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 1, 10, 3 }
},
{
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 10
},
{
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 8
},
{
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
81000000000000810000001E00100800000D7CE19806320683C002008802A15210028200002020
00088881CE08C809373E8A913284700027F011099907FEFEF7AE8000010000180000C000061000
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 "[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hex
ahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-am
monium;chloride"
},
{
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 "[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hex
ahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylamm
onium;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy
-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimet
hylazanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hex
ahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylaza
nium;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12S,12aR)-3-aminocarbonyl-11-methyl-4,4a
,6,7,11,12-hexakis(oxidanyl)-2,5-bis(oxidanylidene)-1,11a,12,12a-tetrahydrotet
racen-1-yl]-dimethyl-azanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hex
ahydroxy-2,5-diketo-11-methyl-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-a
mmonium;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.ClH/c1-21(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;/h4-6,12-1
4,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SVDOODSCHVSYEK-IFLJXUKPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.1248581"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=
O)N)[NH+](C)C)O)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([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)[NH+](C)C)O)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 { 203, 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 "496.1248581"
}
},
count {
heavy-atom 34,
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 2,
tautomers -1
}
}
}