PC-Compounds ::= {
{
id {
id cid 54751131
},
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
},
element {
ca,
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
},
charge {
{
aid 1,
value 2
}
}
},
bonds {
aid1 {
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,
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,
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 15,
bottom 17,
below 35,
parity clockwise,
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
},
conformers {
{
x {
{ 47494, 10, -4 },
{ 85194, 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 },
{ 40743, 10, -4 },
{ 54708, 10, -4 },
{ 65392, 10, -4 },
{ 37149, 10, -4 },
{ 36693, 10, -4 },
{ 54708, 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 }
},
y {
{ 0, 10, 0 },
{ 35586, 10, -4 },
{ 71363, 10, -4 },
{ 36363, 10, -4 },
{ 76146, 10, -4 },
{ 76363, 10, -4 },
{ 46122, 10, -4 },
{ 76709, 10, -4 },
{ 76604, 10, -4 },
{ 7714, 10, -3 },
{ 36017, 10, -4 },
{ 61638, 10, -4 },
{ 51363, 10, -4 },
{ 61363, 10, -4 },
{ 46363, 10, -4 },
{ 51363, 10, -4 },
{ 46016, 10, -4 },
{ 61363, 10, -4 },
{ 66363, 10, -4 },
{ 6671, 10, -3 },
{ 51155, 10, -4 },
{ 46016, 10, -4 },
{ 61571, 10, -4 },
{ 6671, 10, -3 },
{ 51155, 10, -4 },
{ 61571, 10, -4 },
{ 30917, 10, -4 },
{ 31118, 10, -4 },
{ 36017, 10, -4 },
{ 66605, 10, -4 },
{ 45586, 10, -4 },
{ 6714, 10, -3 },
{ 50938, 10, -4 },
{ 61788, 10, -4 },
{ 42863, 10, -4 },
{ 43263, 10, -4 },
{ 55556, 10, -4 },
{ 42989, 10, -4 },
{ 76113, 10, -4 },
{ 33263, 10, -4 },
{ 3625, 10, -3 },
{ 27756, 10, -4 },
{ 25584, 10, -4 },
{ 25713, 10, -4 },
{ 2808, 10, -3 },
{ 36522, 10, -4 },
{ 3298, 10, -3 },
{ 32855, 10, -4 },
{ 77293, 10, -4 },
{ 79871, 10, -4 },
{ 47818, 10, -4 },
{ 64909, 10, -4 },
{ 64759, 10, -4 },
{ 55438, 10, -4 },
{ 80302, 10, -4 }
},
style {
annotation {
wedge-down,
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 2,
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 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 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 '00000371E07B3C000400080000000000000000000000000000003060
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 "calcium;(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,
5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-
2-carboxamide"
},
{
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 "calcium;(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,
5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-
2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pen
tahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,
5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen
e-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,12aR)-7-chloranyl-4-(dimethylamino)
-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5
,5a-tetrahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,12aR)-7-chloro-4-(dimethylamino)-1,
5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene
-2-carboxamide"
},
{
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.Ca/c1-6-9-7(23)4-5-8(26)11(9)16(27)1
2-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;/h4-5,10,1
4-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);/q;+2/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 "CSSNPSXCIGJUCK-CCHMMTNSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.0612342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H21CaClN2O8+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.9"
},
{
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.[Ca+2]"
},
{
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.[Ca+2]"
},
{
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 "516.0612342"
}
},
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
}
}
}