PC-Compounds ::= {
{
id {
id cid 54746502
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
cl,
o,
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,
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,
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,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
23,
23,
24,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
34,
34,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
70,
16,
46,
17,
47,
21,
22,
55,
25,
56,
24,
32,
61,
33,
36,
67,
68,
69,
18,
30,
31,
33,
59,
60,
16,
17,
18,
38,
16,
19,
20,
39,
40,
21,
22,
24,
41,
23,
28,
42,
21,
25,
26,
27,
29,
26,
27,
33,
32,
43,
44,
45,
34,
48,
49,
50,
51,
52,
53,
54,
35,
35,
57,
58,
37,
62,
63,
64,
65,
66
},
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 16,
top 17,
bottom 18,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 16,
top 19,
bottom 20,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 14,
bottom 24,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 28,
bottom 23,
below 42,
parity counterclockwise,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 0, 10, 0 },
{ 79793, 10, -4 },
{ 71133, 10, -4 },
{ 79793, 10, -4 },
{ 58882, 10, -4 },
{ 97277, 10, -4 },
{ 44492, 10, -4 },
{ 115649, 10, -4 },
{ 4453, 10, -3 },
{ 89168, 10, -4 },
{ 80507, 10, -4 },
{ 62309, 10, -4 },
{ 35812, 10, -4 },
{ 71133, 10, -4 },
{ 88453, 10, -4 },
{ 79793, 10, -4 },
{ 71133, 10, -4 },
{ 62193, 10, -4 },
{ 97392, 10, -4 },
{ 88453, 10, -4 },
{ 79793, 10, -4 },
{ 62193, 10, -4 },
{ 106453, 10, -4 },
{ 53132, 10, -4 },
{ 97392, 10, -4 },
{ 53132, 10, -4 },
{ 106453, 10, -4 },
{ 97277, 10, -4 },
{ 115765, 10, -4 },
{ 53707, 10, -4 },
{ 71026, 10, -4 },
{ 115765, 10, -4 },
{ 44492, 10, -4 },
{ 125203, 10, -4 },
{ 125203, 10, -4 },
{ 80507, 10, -4 },
{ 71847, 10, -4 },
{ 7118, 10, -3 },
{ 93846, 10, -4 },
{ 85162, 10, -4 },
{ 56854, 10, -4 },
{ 102732, 10, -4 },
{ 91077, 10, -4 },
{ 97205, 10, -4 },
{ 103476, 10, -4 },
{ 85162, 10, -4 },
{ 67147, 10, -4 },
{ 115693, 10, -4 },
{ 50545, 10, -4 },
{ 48374, 10, -4 },
{ 56869, 10, -4 },
{ 67989, 10, -4 },
{ 76431, 10, -4 },
{ 74064, 10, -4 },
{ 52789, 10, -4 },
{ 10261, 10, -3 },
{ 13056, 10, -3 },
{ 13056, 10, -3 },
{ 30455, 10, -4 },
{ 35788, 10, -4 },
{ 120982, 10, -4 },
{ 76522, 10, -4 },
{ 84493, 10, -4 },
{ 74947, 10, -4 },
{ 66478, 10, -4 },
{ 68747, 10, -4 },
{ 94537, 10, -4 },
{ 85877, 10, -4 },
{ 75138, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 55373, 10, -4 },
{ 46352, 10, -4 },
{ 81352, 10, -4 },
{ 86352, 10, -4 },
{ 86135, 10, -4 },
{ 86698, 10, -4 },
{ 56111, 10, -4 },
{ 87129, 10, -4 },
{ 86594, 10, -4 },
{ 9749, 10, -4 },
{ 110746, 10, -4 },
{ 46006, 10, -4 },
{ 71627, 10, -4 },
{ 61352, 10, -4 },
{ 61352, 10, -4 },
{ 56352, 10, -4 },
{ 71352, 10, -4 },
{ 56006, 10, -4 },
{ 56006, 10, -4 },
{ 71352, 10, -4 },
{ 76352, 10, -4 },
{ 76699, 10, -4 },
{ 61144, 10, -4 },
{ 61144, 10, -4 },
{ 76699, 10, -4 },
{ 71561, 10, -4 },
{ 71561, 10, -4 },
{ 46006, 10, -4 },
{ 55575, 10, -4 },
{ 40907, 10, -4 },
{ 41107, 10, -4 },
{ 7713, 10, -3 },
{ 76594, 10, -4 },
{ 60928, 10, -4 },
{ 71778, 10, -4 },
{ 4749, 10, -4 },
{ 9749, 10, -4 },
{ 55153, 10, -4 },
{ 64411, 10, -4 },
{ 53252, 10, -4 },
{ 52854, 10, -4 },
{ 52854, 10, -4 },
{ 46078, 10, -4 },
{ 39807, 10, -4 },
{ 45935, 10, -4 },
{ 43252, 10, -4 },
{ 86102, 10, -4 },
{ 49376, 10, -4 },
{ 4624, 10, -3 },
{ 37745, 10, -4 },
{ 35574, 10, -4 },
{ 35702, 10, -4 },
{ 38069, 10, -4 },
{ 46512, 10, -4 },
{ 87282, 10, -4 },
{ 8986, 10, -3 },
{ 57807, 10, -4 },
{ 74898, 10, -4 },
{ 74748, 10, -4 },
{ 65427, 10, -4 },
{ 90291, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 15119, 10, -4 },
{ 1285, 10, -3 },
{ 438, 10, -3 },
{ 6649, 10, -4 },
{ 113846, 10, -4 },
{ 113846, 10, -4 },
{ 55373, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
18,
19,
23,
23,
27,
29,
32,
34
},
aid2 {
16,
20,
3,
12,
28,
27,
29,
32,
34,
35,
35
}
}
}
}
}
},
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 { 958, 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 11
},
{
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 9
},
{
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 '00000371F07B3C000400000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE198063206834002008802A15210028200002020
00088801CE08C809373E8A913284700027E011099907FEEEF4AE8000010000180000C000061000
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,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
;hydrate;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,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
;hydrate;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,5S,6R,12aR)-4-(dime
thylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5
a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydroc
hloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
;hydrate;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,5S,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,11,12a-p
entakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-
carboxamide;ethanol;hydrate;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,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethano
l;hydrate;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/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)1
6(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-
3;;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10?,1
4?,15-,17-,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 "DWBSXBGBGHKWOT-BEQNREIPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "544.1823729"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H33ClN2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)
C(=O)N)N(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 "CCO.C[C@@H]1C2[C@@H](C3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4
=C1C=CC=C4O)O)O)O)C(=O)N)N(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 "544.1823729"
}
},
count {
heavy-atom 37,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}