PC-Compounds ::= {
{
id {
id cid 60129682
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
23,
23,
23,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
34,
36,
36,
36,
37,
37,
37
},
aid2 {
14,
47,
18,
48,
20,
22,
24,
55,
27,
31,
60,
34,
35,
15,
28,
29,
27,
56,
57,
35,
36,
37,
14,
15,
16,
38,
20,
22,
18,
39,
17,
40,
41,
21,
23,
42,
19,
43,
20,
27,
44,
22,
24,
25,
45,
46,
26,
26,
30,
31,
49,
50,
51,
52,
53,
54,
32,
34,
33,
33,
58,
59,
35,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 20,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 13,
bottom 18,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 23,
bottom 21,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 15,
bottom 19,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 27,
below 44,
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
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 34037, 10, -4 },
{ 46839, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 96477, 10, -4 },
{ 122514, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 113681, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 34037, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 105194, 10, -4 },
{ 113796, 10, -4 },
{ 122282, 10, -4 },
{ 104963, 10, -4 },
{ 60743, 10, -4 },
{ 57149, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 77933, 10, -4 },
{ 37302, 10, -4 },
{ 37302, 10, -4 },
{ 82892, 10, -4 },
{ 90874, 10, -4 },
{ 57578, 10, -4 },
{ 28656, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 92155, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 119121, 10, -4 },
{ 127616, 10, -4 },
{ 125444, 10, -4 },
{ 101925, 10, -4 },
{ 99558, 10, -4 },
{ 108001, 10, -4 }
},
y {
{ 23519, 10, -4 },
{ -1723, 10, -4 },
{ 27583, 10, -4 },
{ 28519, 10, -4 },
{ 28864, 10, -4 },
{ 2876, 10, -3 },
{ 29295, 10, -4 },
{ -17158, 10, -4 },
{ -12458, 10, -4 },
{ -11827, 10, -4 },
{ 13793, 10, -4 },
{ -27357, 10, -4 },
{ 3519, 10, -4 },
{ 13518, 10, -4 },
{ -1828, 10, -4 },
{ -1481, 10, -4 },
{ 3519, 10, -4 },
{ 331, 10, -3 },
{ 13727, 10, -4 },
{ 18865, 10, -4 },
{ 13518, 10, -4 },
{ 18518, 10, -4 },
{ -1828, 10, -4 },
{ 18865, 10, -4 },
{ 331, 10, -3 },
{ 13727, 10, -4 },
{ 1876, 10, -3 },
{ -16927, 10, -4 },
{ -16727, 10, -4 },
{ -2259, 10, -4 },
{ 19296, 10, -4 },
{ 3094, 10, -4 },
{ 13944, 10, -4 },
{ -12258, 10, -4 },
{ -17358, 10, -4 },
{ -32457, 10, -4 },
{ -32257, 10, -4 },
{ -4981, 10, -4 },
{ -4855, 10, -4 },
{ -6231, 10, -4 },
{ -6231, 10, -4 },
{ -4981, 10, -4 },
{ 64, 10, -2 },
{ 10637, 10, -4 },
{ -6526, 10, -4 },
{ -6618, 10, -4 },
{ 28888, 10, -4 },
{ 1356, 10, -4 },
{ -11594, 10, -4 },
{ -20089, 10, -4 },
{ -2226, 10, -3 },
{ -22132, 10, -4 },
{ -19765, 10, -4 },
{ -11322, 10, -4 },
{ 32026, 10, -4 },
{ 16914, 10, -4 },
{ 7593, 10, -4 },
{ -27, 10, -4 },
{ 17064, 10, -4 },
{ 32457, 10, -4 },
{ -3779, 10, -3 },
{ -35619, 10, -4 },
{ -27124, 10, -4 },
{ -26852, 10, -4 },
{ -35294, 10, -4 },
{ -37662, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
19,
25,
25,
26,
30,
31,
32
},
aid2 {
38,
1,
10,
42,
2,
27,
26,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 109, 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 10
},
{
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 4
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002420
00088801CE08C80A373E8A943384710027F211189987FEDFF3EEA000030000180000C200068400
342000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-ox
o-acetyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetra
cene-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 "(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-1,2-
dioxoethyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tet
racene-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 "(4aR,5aS,12aS)-4
-(dimethylamino)-7-[2-(dimethylamino)-2-oxoacetyl]-3,10,11,12a-tetrahyd
roxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-ca
rboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-ox
oacetyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetrac
ene-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 "(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-ox
idanylidene-ethanoyl]-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-3
,4,4a,5,5a,6-hexahydro-2H-tetracene-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 "(4aR,5aS,12aS)-4-(dimethylamino)-7-[2-(dimethylamino)-2-ke
to-acetyl]-3,10,11,12a-tetrahydroxy-1,12-diketo-3,4,4a,5,5a,6-hexahydro-2H-tet
racene-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/C25H29N3O9/c1-27(2)17-12-8-9-7-11-10(18(30)24(36)
28(3)4)5-6-13(29)15(11)19(31)14(9)21(33)25(12,37)22(34)16(20(17)32)23(26)35/h5
-6,9,12,16-17,20,29,31-32,37H,7-8H2,1-4H3,(H2,26,35)/t9-,12-,16?,17?,20?,25-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZLUOFLCCXOQPPS-GKZDBJCGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "515.19037951"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H29N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "515.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O
)O)O)C(=O)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1[C@H]2C[C@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@]2(C(=O)C(C
1O)C(=O)N)O)O)O)C(=O)C(=O)N(C)C"
},
{
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 { 199, 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 "515.19037951"
}
},
count {
heavy-atom 37,
atom-chiral 6,
atom-chiral-def 3,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}