PC-Compounds ::= {
{
id {
id cid 71161581
},
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 {
p,
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,
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,
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
21,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
31,
32
},
aid2 {
2,
48,
49,
13,
14,
39,
18,
20,
47,
21,
23,
50,
30,
55,
29,
16,
26,
27,
29,
53,
54,
13,
14,
16,
33,
15,
34,
18,
20,
17,
19,
35,
21,
36,
18,
23,
24,
37,
38,
22,
22,
29,
25,
25,
28,
30,
40,
41,
42,
43,
44,
45,
31,
46,
32,
32,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 17,
bottom 19,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 21,
below 36,
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 {
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 63969, 10, -4 },
{ 77933, 10, -4 },
{ 57149, 10, -4 },
{ 82892, 10, -4 },
{ 90874, 10, -4 },
{ 56693, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 105238, 10, -4 },
{ 42334, 10, -4 },
{ 77998, 10, -4 },
{ 83368, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -21369, 10, -4 },
{ -16369, 10, -4 },
{ 18631, 10, -4 },
{ 23631, 10, -4 },
{ 23413, 10, -4 },
{ -6611, 10, -4 },
{ 23977, 10, -4 },
{ 24407, 10, -4 },
{ 23872, 10, -4 },
{ -16715, 10, -4 },
{ 8906, 10, -4 },
{ -1369, 10, -4 },
{ -6369, 10, -4 },
{ 8631, 10, -4 },
{ -1369, 10, -4 },
{ -6716, 10, -4 },
{ 8631, 10, -4 },
{ 13631, 10, -4 },
{ -6716, 10, -4 },
{ 13977, 10, -4 },
{ -1577, 10, -4 },
{ 8839, 10, -4 },
{ 13977, 10, -4 },
{ -1577, 10, -4 },
{ 8839, 10, -4 },
{ -21815, 10, -4 },
{ -21615, 10, -4 },
{ -7147, 10, -4 },
{ 13872, 10, -4 },
{ 14408, 10, -4 },
{ -1794, 10, -4 },
{ 9056, 10, -4 },
{ 2881, 10, -4 },
{ -9469, 10, -4 },
{ -9869, 10, -4 },
{ -9743, 10, -4 },
{ -11414, 10, -4 },
{ -11506, 10, -4 },
{ 2338, 10, -3 },
{ -16482, 10, -4 },
{ -24977, 10, -4 },
{ -27148, 10, -4 },
{ -2702, 10, -3 },
{ -24652, 10, -4 },
{ -1621, 10, -3 },
{ -13346, 10, -4 },
{ 2456, 10, -3 },
{ -27569, 10, -4 },
{ -18269, 10, -4 },
{ 27138, 10, -4 },
{ -4915, 10, -4 },
{ 12176, 10, -4 },
{ 12026, 10, -4 },
{ 2706, 10, -4 },
{ 27569, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
24,
24,
25,
28,
30,
31
},
aid2 {
33,
2,
3,
35,
10,
25,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 946, 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 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 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 3
},
{
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 '00000371E07B3C020000000000000000000000000000000000003060
81000000000000810000001E00100820100D7CE198063206834003008802A15210028200002020
00088801CE08C809273E8A913284700027E011099907FEEEF4AE8000010000180000C000061000
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,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahy
droxy-3,12-dioxo-5-phosphanyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxami
de"
},
{
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,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahy
droxy-3,12-dioxo-5-phosphinooxy-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(4S,4aR,5S,5aR,1
2aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diox
o-5-phosphanyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-car
boxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahy
droxy-3,12-dioxo-5-phosphanyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetraki
s(oxidanyl)-3,12-bis(oxidanylidene)-5-phosphanyloxy-4a,5,5a,6-tetrahydro-4H-te
tracene-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 "(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahy
droxy-3,12-diketo-5-phosphinooxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H23N2O8P/c1-23(2)14-13-17(31-32)8-6-7-4-3-5-9(
24)10(7)15(25)11(8)18(27)21(13,30)19(28)12(16(14)26)20(22)29/h3-5,8,13-14,17,2
4-25,28,30H,6,32H2,1-2H3,(H2,22,29)/t8-,13-,14+,17+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PFBBIMJCFMPEHO-VSDIHSKXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 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 "462.11920269"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H23N2O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.4"
},
{
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(C3CC4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)
N)O)O)O)OP"
},
{
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]3CC4=C(C(=CC=C4)O)C(=C3C(=O)
[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)OP"
},
{
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 { 171, 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 "462.11920269"
}
},
count {
heavy-atom 32,
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 1,
tautomers -1
}
}
}