PC-Compounds ::= {
{
id {
id cid 54747632
},
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
},
element {
cl,
o,
o,
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,
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 11,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
26,
27,
28,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
37
},
aid2 {
31,
19,
46,
21,
47,
23,
24,
54,
27,
55,
26,
34,
60,
35,
15,
61,
15,
15,
20,
32,
33,
35,
58,
59,
18,
19,
20,
38,
18,
21,
22,
39,
40,
41,
23,
24,
26,
42,
25,
30,
23,
27,
28,
29,
31,
28,
29,
35,
34,
43,
44,
45,
36,
48,
49,
50,
51,
52,
53,
37,
37,
56,
57
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 20,
bottom 19,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 22,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 16,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 17,
bottom 25,
below 30,
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
},
conformers {
{
x {
{ 85194, 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 },
{ 56028, 10, -4 },
{ 38708, 10, -4 },
{ 47368, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 47368, 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 },
{ 57933, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 37149, 10, -4 },
{ 56505, 10, -4 },
{ 58676, 10, -4 },
{ 67171, 10, -4 },
{ 36693, 10, -4 },
{ 68675, 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 },
{ 61398, 10, -4 }
},
y {
{ 10002, 10, -4 },
{ 45779, 10, -4 },
{ 11715, 10, -4 },
{ 50779, 10, -4 },
{ 50561, 10, -4 },
{ 51125, 10, -4 },
{ 20537, 10, -4 },
{ 51556, 10, -4 },
{ 5102, 10, -3 },
{ 90149, 10, -4 },
{ 90149, 10, -4 },
{ 75149, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 85149, 10, -4 },
{ 25779, 10, -4 },
{ 25779, 10, -4 },
{ 20779, 10, -4 },
{ 35779, 10, -4 },
{ 20432, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 25571, 10, -4 },
{ 41126, 10, -4 },
{ 35987, 10, -4 },
{ 35987, 10, -4 },
{ 1183, 10, -3 },
{ 20002, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 41556, 10, -4 },
{ 4102, 10, -3 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 17279, 10, -4 },
{ 17279, 10, -4 },
{ 16029, 10, -4 },
{ 16029, 10, -4 },
{ 17405, 10, -4 },
{ 14992, 10, -4 },
{ 6497, 10, -4 },
{ 8669, 10, -4 },
{ 50528, 10, -4 },
{ 6382, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39324, 10, -4 },
{ 39174, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 87049, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
19,
20,
21,
25,
25,
29,
31,
34,
36
},
aid2 {
38,
39,
2,
13,
3,
29,
31,
34,
36,
37,
37
}
}
}
}
}
},
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 { 103, 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 12
},
{
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
81000000000000810000001E02140800000D6EC198243206834042008902A15211028200002025
00088801CE0AC809273E8B923284700027E011099907FEFEF7AE8020012000190000C040064000
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,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;nitric 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,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;nitric 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,5aS,6S,1
2aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydrox
y-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamid
e;nitric 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,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de;nitric 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,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-6-methy
l-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydr
otetracene-2-carboxamide;nitric 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,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,
12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;nitric 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/C22H23ClN2O8.HNO3/c1-21(32)7-6-8-15(25(2)3)17(28)
13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;2-1(3)4/
h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);(H,2,3,4)/t7-,8-,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 "WLGUJTFRDKMHDO-MRFRVZCGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "541.1099363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24ClN3O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "541.9"
},
{
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=C(C=CC(=C41)Cl)O)O)O)
O)C(=O)N)N(C)C)O.[N+](=O)(O)[O-]"
},
{
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]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C
(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[N+](=O)(O)[O-]"
},
{
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 { 248, 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 "541.1099363"
}
},
count {
heavy-atom 37,
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
}
}
}