PC-Compounds ::= {
{
id {
id cid 60157079
},
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
},
element {
o,
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
17,
17,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
13,
17,
19,
26,
16,
19,
23,
29,
25,
31,
24,
34,
40,
14,
16,
22,
24,
28,
56,
12,
13,
14,
19,
15,
41,
42,
21,
43,
18,
16,
20,
44,
18,
23,
45,
46,
24,
47,
48,
49,
50,
51,
25,
52,
53,
54,
55,
27,
57,
58,
59,
30,
60,
32,
61,
62,
33,
63,
64,
31,
65,
66,
34,
67,
68,
35,
36,
69,
70,
37,
71,
38,
72,
39,
73,
39,
74,
75,
76,
77,
78
},
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 16,
bottom 20,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 23,
bottom 18,
below 45,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 110023, 10, -4 },
{ 141923, 10, -4 },
{ 80147, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115542, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 124603, 10, -4 },
{ 115542, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 121882, 10, -4 },
{ 97942, 10, -4 },
{ 133244, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 88237, 10, -4 },
{ 54641, 10, -4 },
{ 150564, 10, -4 },
{ 78455, 10, -4 },
{ 73455, 10, -4 },
{ 45981, 10, -4 },
{ 159243, 10, -4 },
{ 3732, 10, -3 },
{ 167884, 10, -4 },
{ 159282, 10, -4 },
{ 176564, 10, -4 },
{ 167961, 10, -4 },
{ 176602, 10, -4 },
{ 2, 10, 0 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 121637, 10, -4 },
{ 89282, 10, -4 },
{ 129978, 10, -4 },
{ 11547, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 117087, 10, -4 },
{ 125812, 10, -4 },
{ 126676, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 13721, 10, -3 },
{ 12924, 10, -3 },
{ 63301, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 92844, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 154531, 10, -4 },
{ 14656, 10, -3 },
{ 75934, 10, -4 },
{ 67289, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 16786, 10, -3 },
{ 153925, 10, -4 },
{ 181921, 10, -4 },
{ 167985, 10, -4 },
{ 181984, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 1763, 10, -4 },
{ 1742, 10, -3 },
{ 1488, 10, -4 },
{ -13512, 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 },
{ 33512, 10, -4 },
{ 24852, 10, -4 },
{ -13512, 10, -4 },
{ 183, 10, -3 },
{ -8512, 10, -4 },
{ 6863, 10, -4 },
{ -817, 10, -3 },
{ 1896, 10, -4 },
{ -13137, 10, -4 },
{ -8104, 10, -4 },
{ -8512, 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 },
{ 39176, 10, -4 },
{ 24204, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 13063, 10, -4 },
{ -11291, 10, -4 },
{ 5017, 10, -4 },
{ -19337, 10, -4 },
{ -11183, 10, -4 },
{ -3143, 10, -4 },
{ -5412, 10, -4 },
{ -13882, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
11,
13,
15,
17,
25,
27,
30,
33,
33,
35,
36,
37,
38
},
aid2 {
25,
31,
19,
21,
20,
23,
27,
30,
31,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 904, 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 8
},
{
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 14
},
{
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 '00000371F07B3C000000000000000000000000000001200000003C40
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,4aR,5R,7R)-7-(benzyloxymethyl)-1-(2-furylmethyl)-3-[2-(3-methoxypropylami
no)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-car
boxylate"
},
{
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,4aR,5R,7R)-1-(2-furanylmethyl)-3-[2-(3-methoxypropylam
ino)-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyra
no[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,4aR,5R,7R)-1-(furan-2-ylmethyl)-3-[2-(
3-methoxypropylamino)-2-oxoethyl]-5-methyl-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,4aR,5R,7R)-1-(furan-2-ylmethyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5
-methyl-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,4aR,5R,7R)-1-(furan-2-ylmethyl)-3-[2-(3-methoxypropylamino)-2-oxidanylide
ne-ethyl]-5-methyl-2-oxidanylidene-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydrop
yrano[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,4aR,5R,7R)-7-(benzoxymethyl)-1-(2-furfuryl)-2-keto-3-[
2-keto-2-(3-methoxypropylamino)ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]
pyridine-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/C30H38N2O8/c1-21-30(29(35)37-3)17-23(15-27(33)31-
12-8-13-36-2)28(34)32(18-24-11-7-14-39-24)26(30)16-25(40-21)20-38-19-22-9-5-4-
6-10-22/h4-7,9-11,14,16,21,23,25H,8,12-13,15,17-20H2,1-3H3,(H,31,33)/t21-,23+,
25-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZDVORTTUKPBMJG-KNXLHJEUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "554.26281617"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H38N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "554.6"
},
{
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
CCCOC)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)
CC4=CC=CO4)CC(=O)NCCCOC)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 { 117, 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 "554.26281617"
}
},
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
}
}
}