PC-Compounds ::= {
{
id {
id cid 68955705
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
23,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
32,
33,
33,
34
},
aid2 {
31,
56,
14,
39,
15,
40,
20,
49,
19,
21,
24,
50,
30,
32,
55,
17,
27,
28,
30,
53,
54,
14,
15,
17,
35,
19,
20,
16,
36,
18,
22,
37,
21,
38,
19,
24,
23,
23,
25,
29,
30,
26,
26,
31,
32,
41,
42,
43,
44,
45,
46,
47,
48,
33,
34,
34,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 17,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 13,
bottom 21,
below 38,
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
},
conformers {
{
x {
{ 85194, 10, -4 },
{ 45053, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 49338, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 14075, 10, -4 },
{ 85194, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 75998, 10, -4 },
{ 75998, 10, -4 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 8531, 10, -3 },
{ 8531, 10, -3 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 48039, 10, -4 },
{ 43969, 10, -4 },
{ 57933, 10, -4 },
{ 37149, 10, -4 },
{ 36693, 10, -4 },
{ 54707, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 61417, 10, -4 },
{ 72155, 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 {
{ 10002, 10, -4 },
{ 75185, 10, -4 },
{ 45779, 10, -4 },
{ 10779, 10, -4 },
{ 50561, 10, -4 },
{ 50779, 10, -4 },
{ 20537, 10, -4 },
{ 51125, 10, -4 },
{ 5102, 10, -3 },
{ 51556, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 25779, 10, -4 },
{ 35779, 10, -4 },
{ 20779, 10, -4 },
{ 25779, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 20432, 10, -4 },
{ 35987, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 35987, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 10433, 10, -4 },
{ 4102, 10, -3 },
{ 20002, 10, -4 },
{ 41556, 10, -4 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 30029, 10, -4 },
{ 17679, 10, -4 },
{ 17279, 10, -4 },
{ 17405, 10, -4 },
{ 50528, 10, -4 },
{ 7679, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 7395, 10, -4 },
{ 7271, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39324, 10, -4 },
{ 39174, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 75185, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
25,
25,
26,
31,
32,
33
},
aid2 {
35,
3,
4,
37,
11,
26,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 '00000371E07B3C000600000000000000000000000000000000003060
81000000000000810000001E02100800000D7EE198263206834002008802A15210028200002025
00088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000190000C040065000
320000000000000000'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,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide;hydrochloride"
},
{
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,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide;hydrochloride"
},
{
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,5S,5aR,1
2aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydrox
y-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbo
xamide;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,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carb
oxamide;hydrochloride"
},
{
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,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)-6-methy
lidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetr
ahydrotetracene-2-carboxamide;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,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,
12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carbo
xamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H21ClN2O8.ClH/c1-6-9-7(23)4-5-8(26)11(9)16(27)
12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;/h4-5,10,
14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1H/t10-,14+,15+,17+,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 "WCLSAXUUHHHWCS-OPMUMSDBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.0753211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H22Cl2N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "513.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O
)N)O)O)O)O)Cl)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)[C@H]1[C@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)
[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)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 "512.0753211"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}