PC-Compounds ::= {
{
id {
id cid 68116110
},
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
},
element {
cl,
cl,
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,
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,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
18,
18,
19,
19,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31
},
aid2 {
24,
24,
18,
21,
15,
47,
17,
48,
20,
49,
21,
26,
29,
14,
26,
42,
27,
29,
54,
30,
59,
60,
14,
15,
19,
32,
18,
33,
17,
34,
17,
20,
22,
23,
35,
24,
25,
20,
21,
36,
37,
38,
39,
40,
41,
43,
44,
45,
46,
27,
28,
50,
51,
52,
53,
30,
31,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 19,
bottom 15,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 18,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 14,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 28,
bottom 26,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 12,
top 31,
bottom 29,
below 55,
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
},
conformers {
{
x {
{ 84384, 10, -4 },
{ 84317, 10, -4 },
{ 6935, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 60174, 10, -4 },
{ 77493, 10, -4 },
{ 68429, 10, -4 },
{ 60174, 10, -4 },
{ 77262, 10, -4 },
{ 85633, 10, -4 },
{ 5135, 10, -3 },
{ 6029, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6935, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 2403, 10, -3 },
{ 2903, 10, -3 },
{ 7935, 10, -3 },
{ 74317, 10, -4 },
{ 68776, 10, -4 },
{ 6866, 10, -3 },
{ 59943, 10, -4 },
{ 77146, 10, -4 },
{ 85748, 10, -4 },
{ 94466, 10, -4 },
{ 58744, 10, -4 },
{ 54879, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 2403, 10, -3 },
{ 1783, 10, -3 },
{ 2403, 10, -3 },
{ 2366, 10, -3 },
{ 2593, 10, -3 },
{ 34399, 10, -4 },
{ 54769, 10, -4 },
{ 8555, 10, -3 },
{ 79698, 10, -4 },
{ 77396, 10, -4 },
{ 68936, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 68588, 10, -4 },
{ 6298, 10, -3 },
{ 54538, 10, -4 },
{ 56905, 10, -4 },
{ 82667, 10, -4 },
{ 80343, 10, -4 },
{ 91428, 10, -4 },
{ 9987, 10, -3 },
{ 97503, 10, -4 },
{ 90966, 10, -4 },
{ 80228, 10, -4 }
},
y {
{ -26247, 10, -4 },
{ -8926, 10, -4 },
{ -28061, 10, -4 },
{ -2853, 10, -4 },
{ -12853, 10, -4 },
{ -42853, 10, -4 },
{ -43199, 10, -4 },
{ -2306, 10, -4 },
{ 32591, 10, -4 },
{ -2507, 10, -4 },
{ 17692, 10, -4 },
{ 42791, 10, -4 },
{ -17853, 10, -4 },
{ -12506, 10, -4 },
{ -12853, 10, -4 },
{ -27853, 10, -4 },
{ -17853, 10, -4 },
{ -17644, 10, -4 },
{ -27853, 10, -4 },
{ -32853, 10, -4 },
{ -33199, 10, -4 },
{ -27853, 10, -4 },
{ -36513, 10, -4 },
{ -17606, 10, -4 },
{ -8965, 10, -4 },
{ 2593, 10, -4 },
{ 12592, 10, -4 },
{ 17492, 10, -4 },
{ 27692, 10, -4 },
{ 32791, 10, -4 },
{ 27892, 10, -4 },
{ -22046, 10, -4 },
{ -9479, 10, -4 },
{ -9753, 10, -4 },
{ -11653, 10, -4 },
{ -21653, 10, -4 },
{ -27853, 10, -4 },
{ -34053, 10, -4 },
{ -33413, 10, -4 },
{ -41882, 10, -4 },
{ -39613, 10, -4 },
{ 531, 10, -4 },
{ -17582, 10, -4 },
{ -12044, 10, -4 },
{ -3584, 10, -4 },
{ -5886, 10, -4 },
{ 247, 10, -4 },
{ -15953, 10, -4 },
{ -45953, 10, -4 },
{ 18792, 10, -4 },
{ 22897, 10, -4 },
{ 2053, 10, -3 },
{ 12087, 10, -4 },
{ 14655, 10, -4 },
{ 35829, 10, -4 },
{ 22487, 10, -4 },
{ 24854, 10, -4 },
{ 33297, 10, -4 },
{ 45953, 10, -4 },
{ 45828, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
17,
18,
27,
30
},
aid2 {
32,
10,
4,
5,
25,
11,
12
}
}
}
}
}
},
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 { 803, 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 8
},
{
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 6
},
{
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 5
},
{
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
0000088188034803541201A02017500007D600992103FEECFCCF00000000000000000000000000
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-[(1S)-2-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,
8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1
-methyl-2-oxo-ethyl]-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-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,
8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydro-2-benzopyran-4-yl]amino
]-1-oxopropan-2-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-[(2S)-1-[[(3S,4R
,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3,
7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1-oxoprop
an-2-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-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,
8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1
-oxopropan-2-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-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-[bis(chloranyl)methyl
]-3,7,7-trimethyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4,4a,5,6-tetrahydroisoc
hromen-4-yl]amino]-1-oxidanylidene-propan-2-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-[(1S)-2-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,
8-trihydroxy-1-keto-3,7,7-trimethyl-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-
2-keto-1-methyl-ethyl]-2-amino-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/C19H29Cl2N3O7/c1-6(22)14(28)23-7(2)15(29)24-11-8-
9(16(30)31-19(11,5)17(20)21)12(26)18(3,4)13(27)10(8)25/h6-8,10-11,13,17,25-27H
,22H2,1-5H3,(H,23,28)(H,24,29)/t6-,7-,8-,10+,11+,13-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GHEVYZZINPQNFE-HNQGQOLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "481.1382557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H29Cl2N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.4"
},
{
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)NC1C2C(C(C(C(=C2C(=O)OC1(C)C(Cl)Cl)O)(C)
C)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]1[C@@H]2[C@H]([C@@H](C(
C(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)(C)C)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 { 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 "481.1382557"
}
},
count {
heavy-atom 31,
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
}
}
}