PC-Compounds ::= {
{
id {
id cid 16757864
},
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,
71,
72,
73,
74,
75,
76,
77,
78
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
40,
40,
41,
41,
42
},
aid2 {
78,
16,
20,
13,
56,
20,
24,
23,
63,
27,
38,
25,
70,
27,
32,
33,
39,
77,
21,
34,
35,
14,
15,
19,
16,
43,
44,
18,
27,
45,
17,
46,
18,
25,
26,
29,
47,
48,
22,
49,
22,
23,
50,
51,
52,
24,
53,
31,
54,
28,
30,
55,
30,
32,
57,
58,
59,
33,
60,
61,
62,
36,
37,
64,
65,
66,
67,
68,
69,
37,
39,
40,
71,
72,
73,
41,
42,
74,
42,
75,
76
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 18,
bottom 27,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 17,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 4,
bottom 22,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 22,
bottom 23,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 21,
bottom 24,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 23,
bottom 31,
below 54,
parity any,
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,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 44351, 10, -4 },
{ 4001, 10, -3 },
{ 62924, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 75715, 10, -4 },
{ 48878, 10, -4 },
{ 84026, 10, -4 },
{ 57143, 10, -4 },
{ 92616, 10, -4 },
{ 65769, 10, -4 },
{ 2269, 10, -3 },
{ 57791, 10, -4 },
{ 48711, 10, -4 },
{ 6671, 10, -3 },
{ 48671, 10, -4 },
{ 57711, 10, -4 },
{ 66429, 10, -4 },
{ 52925, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 57596, 10, -4 },
{ 75031, 10, -4 },
{ 75484, 10, -4 },
{ 66198, 10, -4 },
{ 42926, 10, -4 },
{ 74915, 10, -4 },
{ 5369, 10, -4 },
{ 65917, 10, -4 },
{ 83956, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 74835, 10, -4 },
{ 83916, 10, -4 },
{ 84488, 10, -4 },
{ 74543, 10, -4 },
{ 93333, 10, -4 },
{ 83833, 10, -4 },
{ 93291, 10, -4 },
{ 42598, 10, -4 },
{ 46643, 10, -4 },
{ 66841, 10, -4 },
{ 43307, 10, -4 },
{ 51943, 10, -4 },
{ 58783, 10, -4 },
{ 3135, 10, -3 },
{ 28059, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 80436, 10, -4 },
{ 59907, 10, -4 },
{ 42831, 10, -4 },
{ 36727, 10, -4 },
{ 43022, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 1093, 10, -3 },
{ 866, 10, -3 },
{ 1713, 10, -3 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 48807, 10, -4 },
{ 81513, 10, -4 },
{ 89928, 10, -4 },
{ 87463, 10, -4 },
{ 98702, 10, -4 },
{ 83737, 10, -4 },
{ 98636, 10, -4 },
{ 65626, 10, -4 },
{ 54351, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 65837, 10, -4 },
{ 36735, 10, -4 },
{ 65837, 10, -4 },
{ 45837, 10, -4 },
{ 35902, 10, -4 },
{ 80909, 10, -4 },
{ 51099, 10, -4 },
{ 9632, 10, -3 },
{ 76383, 10, -4 },
{ 112547, 10, -4 },
{ 35837, 10, -4 },
{ 45317, 10, -4 },
{ 5042, 10, -3 },
{ 50698, 10, -4 },
{ 60837, 10, -4 },
{ 6601, 10, -3 },
{ 61111, 10, -4 },
{ 36581, 10, -4 },
{ 60837, 10, -4 },
{ 45837, 10, -4 },
{ 50837, 10, -4 },
{ 50837, 10, -4 },
{ 60837, 10, -4 },
{ 76009, 10, -4 },
{ 6621, 10, -3 },
{ 459, 10, -2 },
{ 81109, 10, -4 },
{ 36426, 10, -4 },
{ 7621, 10, -3 },
{ 65837, 10, -4 },
{ 91522, 10, -4 },
{ 81383, 10, -4 },
{ 30837, 10, -4 },
{ 30837, 10, -4 },
{ 96903, 10, -4 },
{ 91799, 10, -4 },
{ 31104, 10, -4 },
{ 107749, 10, -4 },
{ 97188, 10, -4 },
{ 113354, 10, -4 },
{ 108038, 10, -4 },
{ 51458, 10, -4 },
{ 44576, 10, -4 },
{ 44499, 10, -4 },
{ 57726, 10, -4 },
{ 30459, 10, -4 },
{ 3455, 10, -3 },
{ 67037, 10, -4 },
{ 42737, 10, -4 },
{ 45011, 10, -4 },
{ 51913, 10, -4 },
{ 44637, 10, -4 },
{ 67037, 10, -4 },
{ 63173, 10, -4 },
{ 31318, 10, -4 },
{ 42626, 10, -4 },
{ 36331, 10, -4 },
{ 30227, 10, -4 },
{ 71206, 10, -4 },
{ 68937, 10, -4 },
{ 60467, 10, -4 },
{ 48937, 10, -4 },
{ 36206, 10, -4 },
{ 27737, 10, -4 },
{ 25467, 10, -4 },
{ 25467, 10, -4 },
{ 27737, 10, -4 },
{ 36206, 10, -4 },
{ 87108, 10, -4 },
{ 25664, 10, -4 },
{ 28129, 10, -4 },
{ 36544, 10, -4 },
{ 94088, 10, -4 },
{ 119553, 10, -4 },
{ 111179, 10, -4 },
{ 118745, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
16,
17,
17,
18,
20,
21,
23,
24,
25,
26,
28,
36,
36,
37,
39,
40,
41
},
aid2 {
3,
27,
2,
18,
25,
26,
2,
12,
5,
31,
28,
30,
30,
37,
39,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 102, 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 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 5
},
{
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 6
},
{
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 '00000371F07A3C000400000000000000000000000000000000003460
C1820000000000C14000001E00000800000D7CF19807320E830006008802A0D208000200002420
000888010E08C81B373682B51AA6714027E0111FB987CBECFCCEC000030000180000C000061000
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 "methyl
(2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-
ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydro
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 "(2S)-4-[[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxany
l]oxy]-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxyl
ic acid methyl ester;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-
2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxyl
ate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-
trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2S)-4-[(2S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5,
7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylat
e;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahyd
ropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-diketo-3,4-dihydro-1H-tetracene
-1-carboxylic acid methyl ester;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/C30H35NO10.ClH/c1-6-30(38)12-19(41-20-11-17(31(3)
4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)
34)8-7-9-18(21)32;/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3;1H/t13
?,17?,19?,20-,24?,25?,30+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KTSRCTOUNGGQEI-VKZSXHDKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.2027740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H36ClNO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)
O)OC5CC(C(C(O5)C)O)N(C)C)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C
4)O)O)O[C@@H]5CC(C(C(O5)C)O)N(C)C)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 { 163, 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 "605.2027740"
}
},
count {
heavy-atom 42,
atom-chiral 7,
atom-chiral-def 2,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}