PC-Compounds ::= {
{
id {
id cid 68116677
},
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
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25
},
aid2 {
20,
20,
14,
19,
13,
39,
15,
40,
18,
41,
19,
23,
12,
23,
31,
24,
46,
47,
12,
13,
16,
26,
14,
27,
15,
28,
20,
21,
17,
29,
18,
19,
18,
22,
30,
32,
33,
34,
35,
36,
37,
38,
24,
25,
42,
43,
44,
45
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 16,
bottom 13,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 14,
bottom 11,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 15,
bottom 11,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 22,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 25,
bottom 23,
below 42,
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
},
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 },
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 43083, 10, -4 },
{ 69343, 10, -4 },
{ 34022, 10, -4 },
{ 52022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 60682, 10, -4 },
{ 79343, 10, -4 },
{ 74343, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52088, 10, -4 },
{ 66052, 10, -4 },
{ 37744, 10, -4 },
{ 28647, 10, -4 },
{ 28647, 10, -4 },
{ 55313, 10, -4 },
{ 85543, 10, -4 },
{ 79712, 10, -4 },
{ 77443, 10, -4 },
{ 68973, 10, -4 },
{ 22261, 10, -4 },
{ 20024, 10, -4 },
{ 28502, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 37865, 10, -4 },
{ 69343, 10, -4 },
{ 63783, 10, -4 },
{ 55313, 10, -4 },
{ 57582, 10, -4 },
{ 78003, 10, -4 },
{ 83372, 10, -4 }
},
y {
{ -15006, 10, -4 },
{ 2314, 10, -4 },
{ -16346, 10, -4 },
{ 9, 10, -1 },
{ -1105, 10, -4 },
{ -31692, 10, -4 },
{ -31346, 10, -4 },
{ 8654, 10, -4 },
{ 8654, 10, -4 },
{ 28654, 10, -4 },
{ -6346, 10, -4 },
{ -1346, 10, -4 },
{ -999, 10, -4 },
{ -6346, 10, -4 },
{ -6138, 10, -4 },
{ -16346, 10, -4 },
{ -16554, 10, -4 },
{ -21693, 10, -4 },
{ -21346, 10, -4 },
{ -6346, 10, -4 },
{ 2314, 10, -4 },
{ -21588, 10, -4 },
{ 13654, 10, -4 },
{ 23654, 10, -4 },
{ 28654, 10, -4 },
{ 2154, 10, -4 },
{ 1754, 10, -4 },
{ 2152, 10, -4 },
{ -9228, 10, -4 },
{ -13465, 10, -4 },
{ 11754, 10, -4 },
{ -6346, 10, -4 },
{ -786, 10, -4 },
{ 7684, 10, -4 },
{ 5414, 10, -4 },
{ -1623, 10, -3 },
{ -24708, 10, -4 },
{ -26945, 10, -4 },
{ 12162, 10, -4 },
{ -4184, 10, -4 },
{ -34854, 10, -4 },
{ 29854, 10, -4 },
{ 34023, 10, -4 },
{ 31754, 10, -4 },
{ 23285, 10, -4 },
{ 34854, 10, -4 },
{ 25554, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
11,
12,
13,
14,
15,
17,
24
},
aid2 {
26,
9,
4,
21,
5,
22,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 613, 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 7
},
{
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 '00000371E07338000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034803541201A00017500007D600992103FEECFCCE00000000000000000000000000
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,5R,6R,7S)-3-(dichloromethyl)-5,6,8-trih
ydroxy-3,7-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-prop
anamide"
},
{
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,5R,6R,7S)-3-(dichloromethyl)-5,6,8-trih
ydroxy-3,7-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]-2-aminopro
panamide"
},
{
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,5R,6R,7S)-3-(dichloromethyl)-5,6,8-trihydroxy-3,7-dime
thyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropan
amide"
},
{
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,5R,6R,7S)-3-(dichloromethyl)-5,6,8-trih
ydroxy-3,7-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropa
namide"
},
{
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,5R,6R,7S)-3-[bis(chloranyl)methyl]-3,7-
dimethyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochrome
n-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,5R,6R,7S)-3-(dichloromethyl)-5,6,8-trih
ydroxy-1-keto-3,7-dimethyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-pro
pionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H22Cl2N2O6/c1-4-8(20)7-6(10(22)9(4)21)11(19-12
(23)5(2)18)15(3,14(16)17)25-13(7)24/h4-6,9-11,14,20-22H,18H2,1-3H3,(H,19,23)/t
4-,5+,6+,9-,10-,11-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KJTVEGSFPNXJBJ-YCAQEKPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.0854918"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H22Cl2N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C2C(C(OC(=O)C2=C1O)(C)C(Cl)Cl)NC(=O)C(C)N)O)O"
},
{
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]1[C@H]([C@@H]([C@H]2[C@H]([C@@](OC(=O)C2=C1O)(C)C(Cl
)Cl)NC(=O)[C@H](C)N)O)O"
},
{
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 { 142, 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 "396.0854918"
}
},
count {
heavy-atom 25,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}