PC-Compounds ::= {
{
id {
id cid 71500308
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
12,
16,
18,
25,
15,
18,
22,
28,
24,
31,
23,
13,
15,
21,
23,
27,
56,
11,
12,
13,
18,
14,
41,
42,
20,
43,
17,
15,
19,
44,
17,
22,
45,
46,
23,
47,
48,
49,
50,
51,
24,
52,
53,
54,
55,
26,
57,
58,
59,
30,
60,
29,
61,
62,
33,
63,
64,
32,
65,
66,
31,
67,
68,
34,
35,
69,
36,
37,
70,
71,
72,
73,
74,
75,
38,
76,
39,
77,
40,
78,
40,
79,
80
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 20,
bottom 10,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 15,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 17,
bottom 22,
below 45,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 115942, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 101362, 10, -4 },
{ 133263, 10, -4 },
{ 71486, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106882, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 115942, 10, -4 },
{ 106882, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 113221, 10, -4 },
{ 89282, 10, -4 },
{ 124583, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 79576, 10, -4 },
{ 45981, 10, -4 },
{ 141904, 10, -4 },
{ 3732, 10, -3 },
{ 69795, 10, -4 },
{ 64795, 10, -4 },
{ 2866, 10, -3 },
{ 150583, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 159224, 10, -4 },
{ 150622, 10, -4 },
{ 167904, 10, -4 },
{ 159301, 10, -4 },
{ 167942, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 112977, 10, -4 },
{ 80622, 10, -4 },
{ 121318, 10, -4 },
{ 10681, 10, -3 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 108426, 10, -4 },
{ 117152, 10, -4 },
{ 118016, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 12855, 10, -3 },
{ 12058, 10, -3 },
{ 54641, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 84184, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 145871, 10, -4 },
{ 1379, 10, -2 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 67273, 10, -4 },
{ 58629, 10, -4 },
{ 2866, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 1592, 10, -2 },
{ 145264, 10, -4 },
{ 173261, 10, -4 },
{ 159325, 10, -4 },
{ 173323, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 1763, 10, -4 },
{ 1742, 10, -3 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -13859, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 1488, 10, -4 },
{ 1696, 10, -4 },
{ 6834, 10, -4 },
{ -18512, 10, -4 },
{ -13512, 10, -4 },
{ -21592, 10, -4 },
{ 16488, 10, -4 },
{ 6729, 10, -4 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -33512, 10, -4 },
{ 31433, 10, -4 },
{ -8512, 10, -4 },
{ 6796, 10, -4 },
{ -13512, 10, -4 },
{ 33512, 10, -4 },
{ 24852, 10, -4 },
{ -8512, 10, -4 },
{ 183, 10, -3 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ 6863, 10, -4 },
{ -817, 10, -3 },
{ 1896, 10, -4 },
{ -13137, 10, -4 },
{ -8104, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -14994, 10, -4 },
{ -14712, 10, -4 },
{ -1394, 10, -4 },
{ 13034, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -25523, 10, -4 },
{ -26387, 10, -4 },
{ -17662, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ 11494, 10, -4 },
{ 11463, 10, -4 },
{ -19712, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ 35582, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 11561, 10, -4 },
{ 1153, 10, -3 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 39176, 10, -4 },
{ 24204, 10, -4 },
{ -14712, 10, -4 },
{ -8143, 10, -4 },
{ -16612, 10, -4 },
{ -18882, 10, -4 },
{ 1488, 10, -4 },
{ 7688, 10, -4 },
{ 1488, 10, -4 },
{ 13063, 10, -4 },
{ -11291, 10, -4 },
{ 5017, 10, -4 },
{ -19337, 10, -4 },
{ -11183, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
12,
14,
16,
24,
26,
30,
33,
33,
36,
37,
38,
39
},
aid2 {
24,
31,
18,
20,
19,
22,
26,
30,
31,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 915, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07B38000000000000000000000000000001200000003C40
8000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422
000888818E0CC80F263E84B53B873928E7F6119AA9879DDF22CF00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aS,5S,7S)-7-(benzyloxymethyl)-1-(2-furylmethyl)-3-[2-(isopentylamino)-2-
oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyla
te"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,4aS,5S,7S)-1-(2-furanylmethyl)-5-methyl-3-[2-(3-methyl
butylamino)-2-oxoethyl]-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano
[4,3-b]pyridine-4a-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aS,5S,7S)-1-(furan-2-ylmethyl)-5-meth
yl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7
-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aS,5S,7S)-1-(furan-2-ylmethyl)-5-methyl-3-[2-(3-methylbutylamino)-2-oxoe
thyl]-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a
-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aS,5S,7S)-1-(furan-2-ylmethyl)-5-methyl-3-[2-(3-methylbutylamino)-2-oxid
anylidene-ethyl]-2-oxidanylidene-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyr
ano[4,3-b]pyridine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,4aS,5S,7S)-7-(benzoxymethyl)-1-(2-furfuryl)-3-[2-(isoa
mylamino)-2-keto-ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridin
e-4a-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H40N2O7/c1-21(2)12-13-32-28(34)15-24-17-31(30(
36)37-4)22(3)40-26(20-38-19-23-9-6-5-7-10-23)16-27(31)33(29(24)35)18-25-11-8-1
4-39-25/h5-11,14,16,21-22,24,26H,12-13,15,17-20H2,1-4H3,(H,32,34)/t22-,24-,26-
,31+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DIBIXMSMMPSUQF-MTNQRDTDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "552.28355162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H40N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2(CC(C(=O)N(C2=CC(O1)COCC3=CC=CC=C3)CC4=CC=CO4)CC(=O)N
CCC(C)C)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@]2(C[C@@H](C(=O)N(C2=C[C@H](O1)COCC3=CC=CC=C3)C
C4=CC=CO4)CC(=O)NCCC(C)C)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 107, 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 "552.28355162"
}
},
count {
heavy-atom 40,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}