PC-Compounds ::= {
{
id {
id cid 54729565
},
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
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
23,
24,
24,
24,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
34
},
aid2 {
23,
23,
17,
25,
18,
46,
20,
47,
22,
49,
25,
26,
29,
32,
16,
26,
41,
27,
29,
53,
30,
32,
58,
33,
63,
64,
16,
18,
19,
35,
17,
36,
23,
24,
20,
37,
22,
25,
21,
38,
22,
39,
40,
42,
43,
44,
45,
27,
28,
48,
50,
51,
52,
30,
31,
54,
55,
56,
57,
33,
34,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 18,
bottom 19,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 17,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 20,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 18,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 28,
bottom 26,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 31,
bottom 29,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 14,
top 34,
bottom 32,
below 59,
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
},
conformers {
{
x {
{ 84343, 10, -4 },
{ 84343, 10, -4 },
{ 69343, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 43198, 10, -4 },
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 69343, 10, -4 },
{ 103984, 10, -4 },
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 103984, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 43083, 10, -4 },
{ 52022, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 79343, 10, -4 },
{ 74343, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 5207, 10, -3 },
{ 66052, 10, -4 },
{ 37744, 10, -4 },
{ 34058, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 55313, 10, -4 },
{ 85543, 10, -4 },
{ 79712, 10, -4 },
{ 77443, 10, -4 },
{ 68973, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 69343, 10, -4 },
{ 37865, 10, -4 },
{ 63783, 10, -4 },
{ 55313, 10, -4 },
{ 57582, 10, -4 },
{ 83372, 10, -4 },
{ 81294, 10, -4 },
{ 92224, 10, -4 },
{ 100693, 10, -4 },
{ 98424, 10, -4 },
{ 81294, 10, -4 },
{ 100693, 10, -4 },
{ 89763, 10, -4 },
{ 81294, 10, -4 },
{ 83563, 10, -4 },
{ 103984, 10, -4 },
{ 109353, 10, -4 }
},
y {
{ -37506, 10, -4 },
{ -20186, 10, -4 },
{ -38846, 10, -4 },
{ -135, 10, -2 },
{ -23605, 10, -4 },
{ -54192, 10, -4 },
{ -53846, 10, -4 },
{ -13846, 10, -4 },
{ 21154, 10, -4 },
{ 31154, 10, -4 },
{ -13846, 10, -4 },
{ 6154, 10, -4 },
{ 31154, 10, -4 },
{ 51154, 10, -4 },
{ -28846, 10, -4 },
{ -23846, 10, -4 },
{ -28846, 10, -4 },
{ -235, 10, -2 },
{ -38846, 10, -4 },
{ -28638, 10, -4 },
{ -39054, 10, -4 },
{ -44193, 10, -4 },
{ -28846, 10, -4 },
{ -20186, 10, -4 },
{ -43846, 10, -4 },
{ -8846, 10, -4 },
{ 1154, 10, -4 },
{ 6154, 10, -4 },
{ 16154, 10, -4 },
{ 21154, 10, -4 },
{ 16154, 10, -4 },
{ 36154, 10, -4 },
{ 46154, 10, -4 },
{ 51154, 10, -4 },
{ -22646, 10, -4 },
{ -20746, 10, -4 },
{ -20348, 10, -4 },
{ -22438, 10, -4 },
{ -37993, 10, -4 },
{ -44891, 10, -4 },
{ -10746, 10, -4 },
{ -28846, 10, -4 },
{ -23286, 10, -4 },
{ -14816, 10, -4 },
{ -17086, 10, -4 },
{ -10338, 10, -4 },
{ -26684, 10, -4 },
{ 7354, 10, -4 },
{ -57354, 10, -4 },
{ 11523, 10, -4 },
{ 9254, 10, -4 },
{ 785, 10, -4 },
{ 3054, 10, -4 },
{ 24254, 10, -4 },
{ 10785, 10, -4 },
{ 13054, 10, -4 },
{ 21523, 10, -4 },
{ 34254, 10, -4 },
{ 43054, 10, -4 },
{ 56523, 10, -4 },
{ 54254, 10, -4 },
{ 45785, 10, -4 },
{ 57354, 10, -4 },
{ 48054, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
15,
16,
17,
18,
20,
27,
30,
33
},
aid2 {
19,
11,
24,
4,
5,
12,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 885, 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 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 7
},
{
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 '00000371E07BBC000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034803541201A02017500007D600992103FEECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(3S,4R,5R,6R)-3-(dichlor
omethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-y
l]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]propanamide"
},
{
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)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,4R,5R,6R)-3-(dichlor
omethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4
-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(2S)-1-[[(2S)-
1-[[(3S,4R,5R,6R)-3-(dichloromethyl)-5,6,8-trihydr
oxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]
-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,4R,5R,6R)-3-(dichlor
omethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-y
l]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-N-[(2S)-1-[[(2S)-1-[[(3S,4R,5R,6R)-3-[bis(ch
loranyl)methyl]-3-methyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahy
dro-4H-isochromen-4-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylide
ne-propan-2-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(3S,4R,5R,6R)-3-(dichlor
omethyl)-5,6,8-trihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-
yl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H30Cl2N4O8/c1-6(23)15(30)24-7(2)16(31)25-8(3)1
7(32)26-14-12-11(9(27)5-10(28)13(12)29)18(33)34-20(14,4)19(21)22/h6-8,10,12-14
,19,27-29H,5,23H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)/t6-,7-,8-,10+,12?,13-,14+,
20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FWZBFTIYXBFBBP-HYWSMHPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -8, 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 "524.1440693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30Cl2N4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl
)Cl)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C2[C@H]
([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N"
},
{
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 { 2, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.1440693"
}
},
count {
heavy-atom 34,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}