PC-Compounds ::= {
{
id {
id cid 68116068
},
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 {
cl,
cl,
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
24,
24,
24,
25,
26,
26,
27,
27,
27
},
aid2 {
23,
23,
16,
22,
12,
48,
17,
49,
22,
25,
13,
25,
43,
26,
54,
55,
11,
12,
18,
19,
13,
15,
28,
14,
29,
16,
30,
17,
20,
21,
17,
22,
23,
24,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
44,
45,
46,
47,
26,
27,
50,
51,
52,
53
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 11,
above 10,
top 13,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 10,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 16,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 9,
top 27,
bottom 25,
below 50,
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
},
conformers {
{
x {
{ 84384, 10, -4 },
{ 84317, 10, -4 },
{ 6935, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 60174, 10, -4 },
{ 77493, 10, -4 },
{ 60174, 10, -4 },
{ 77262, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6029, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6935, 10, -3 },
{ 4269, 10, -3 },
{ 3769, 10, -3 },
{ 4769, 10, -3 },
{ 2903, 10, -3 },
{ 2403, 10, -3 },
{ 6029, 10, -3 },
{ 7935, 10, -3 },
{ 74317, 10, -4 },
{ 68776, 10, -4 },
{ 6866, 10, -3 },
{ 59943, 10, -4 },
{ 51285, 10, -4 },
{ 3403, 10, -3 },
{ 65629, 10, -4 },
{ 43059, 10, -4 },
{ 3459, 10, -3 },
{ 3232, 10, -3 },
{ 53059, 10, -4 },
{ 5079, 10, -3 },
{ 4232, 10, -3 },
{ 2366, 10, -3 },
{ 2593, 10, -3 },
{ 34399, 10, -4 },
{ 2403, 10, -3 },
{ 1783, 10, -3 },
{ 2403, 10, -3 },
{ 54769, 10, -4 },
{ 8555, 10, -3 },
{ 79698, 10, -4 },
{ 77396, 10, -4 },
{ 68936, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 68588, 10, -4 },
{ 6298, 10, -3 },
{ 54538, 10, -4 },
{ 56905, 10, -4 },
{ 7719, 10, -3 },
{ 82667, 10, -4 }
},
y {
{ -15216, 10, -4 },
{ 2104, 10, -4 },
{ -1703, 10, -3 },
{ -1822, 10, -4 },
{ -31822, 10, -4 },
{ -32168, 10, -4 },
{ 8724, 10, -4 },
{ 8524, 10, -4 },
{ 28723, 10, -4 },
{ -1822, 10, -4 },
{ -6822, 10, -4 },
{ -6822, 10, -4 },
{ -1476, 10, -4 },
{ -16822, 10, -4 },
{ -16822, 10, -4 },
{ -6614, 10, -4 },
{ -21822, 10, -4 },
{ 6838, 10, -4 },
{ 6838, 10, -4 },
{ -25482, 10, -4 },
{ -16822, 10, -4 },
{ -22169, 10, -4 },
{ -6576, 10, -4 },
{ 2065, 10, -4 },
{ 13624, 10, -4 },
{ 23623, 10, -4 },
{ 28522, 10, -4 },
{ 1678, 10, -4 },
{ -622, 10, -4 },
{ 1676, 10, -4 },
{ 9938, 10, -4 },
{ 12207, 10, -4 },
{ 3738, 10, -4 },
{ 3738, 10, -4 },
{ 12207, 10, -4 },
{ 9938, 10, -4 },
{ -22382, 10, -4 },
{ -30852, 10, -4 },
{ -28582, 10, -4 },
{ -10622, 10, -4 },
{ -16822, 10, -4 },
{ -23022, 10, -4 },
{ 11561, 10, -4 },
{ -6552, 10, -4 },
{ -1014, 10, -4 },
{ 7447, 10, -4 },
{ 5145, 10, -4 },
{ -4922, 10, -4 },
{ -34922, 10, -4 },
{ 29822, 10, -4 },
{ 33927, 10, -4 },
{ 3156, 10, -3 },
{ 23118, 10, -4 },
{ 34922, 10, -4 },
{ 25685, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
16,
26
},
aid2 {
28,
4,
8,
24,
9
}
}
}
}
}
},
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 { 691, 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 6
},
{
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 4
},
{
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 '00000371E07B38000600000000000000000000000000000000002440
00000000000000800000001E02100800000F7FE180C6020802C00600880201D018000000002020
0000088188034802541201A00017500005D600982103BCECFCCF80000000000000000000000000
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)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,
5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]-2-amino-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)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,
5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-2-benzopyran-4-yl]-2-aminopropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]-2-aminopropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,
5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]-2-aminopropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-N-[(3S,4R,4aR,6S)-3-[bis(chloranyl)methyl]-3,5,5,7,7-
pentamethyl-6,8-bis(oxidanyl)-1-oxidanylidene-4a,6-dihydro-4H-isochromen-4-yl]
-2-azanyl-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)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-1-
keto-3,5,5,7,7-pentamethyl-4a,6-dihydro-4H-isochromen-4-yl]-2-amino-propionami
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/C18H28Cl2N2O5/c1-7(21)12(24)22-10-9-8(13(25)27-18
(10,6)15(19)20)11(23)17(4,5)14(26)16(9,2)3/h7,9-10,14-15,23,26H,21H2,1-6H3,(H,
22,24)/t7-,9+,10+,14-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UXIDRZLOXMXZTE-WAQKQTEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "422.1375274"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H28Cl2N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.3"
},
{
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)NC1C2C(=C(C(C(C2(C)C)O)(C)C)O)C(=O)OC1(C)C(Cl)Cl)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]1[C@H]2C(=C(C([C@H](C2(C)C)O)(C)C)O)C(
=O)O[C@]1(C)C(Cl)Cl)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 { 122, 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 "422.1375274"
}
},
count {
heavy-atom 27,
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
}
}
}