PC-Compounds ::= {
{
id {
id cid 60157036
},
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,
81,
82,
83
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
10,
17,
19,
28,
19,
20,
27,
32,
26,
15,
20,
23,
26,
30,
67,
10,
12,
13,
42,
11,
43,
14,
15,
19,
13,
44,
45,
46,
47,
16,
48,
49,
18,
20,
22,
50,
18,
21,
51,
52,
24,
25,
53,
26,
54,
55,
27,
56,
57,
58,
59,
60,
61,
62,
63,
29,
64,
65,
66,
31,
68,
33,
69,
70,
32,
71,
72,
34,
73,
74,
35,
75,
76,
36,
77,
78,
37,
38,
39,
79,
40,
80,
41,
81,
41,
82,
83
},
order {
single,
single,
single,
single,
double,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 9,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 20,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 21,
bottom 18,
below 51,
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,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 141923, 10, -4 },
{ 115263, 10, -4 },
{ 127343, 10, -4 },
{ 97942, 10, -4 },
{ 105557, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 139202, 10, -4 },
{ 132862, 10, -4 },
{ 123923, 10, -4 },
{ 140824, 10, -4 },
{ 148558, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 141923, 10, -4 },
{ 132862, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 150564, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 159244, 10, -4 },
{ 150526, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97467, 10, -4 },
{ 71962, 10, -4 },
{ 90776, 10, -4 },
{ 95776, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 142817, 10, -4 },
{ 141219, 10, -4 },
{ 134974, 10, -4 },
{ 143862, 10, -4 },
{ 153261, 10, -4 },
{ 15172, 10, -3 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 106603, 10, -4 },
{ 147298, 10, -4 },
{ 132791, 10, -4 },
{ 145183, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 156164, 10, -4 },
{ 164625, 10, -4 },
{ 162323, 10, -4 },
{ 156725, 10, -4 },
{ 150502, 10, -4 },
{ 144326, 10, -4 },
{ 109063, 10, -4 },
{ 115263, 10, -4 },
{ 121463, 10, -4 },
{ 80622, 10, -4 },
{ 96178, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 8461, 10, -3 },
{ 93254, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ -27909, 10, -4 },
{ 6488, 10, -4 },
{ 31433, 10, -4 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -21592, 10, -4 },
{ -13859, 10, -4 },
{ -8512, 10, -4 },
{ -3146, 10, -3 },
{ -25122, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 1696, 10, -4 },
{ 6834, 10, -4 },
{ -18512, 10, -4 },
{ 1488, 10, -4 },
{ 6729, 10, -4 },
{ -13512, 10, -4 },
{ 16488, 10, -4 },
{ 1763, 10, -4 },
{ 16729, 10, -4 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -33512, 10, -4 },
{ 1742, 10, -3 },
{ -8512, 10, -4 },
{ 24852, 10, -4 },
{ 33512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 6488, 10, -4 },
{ 1488, 10, -4 },
{ -16555, 10, -4 },
{ -15415, 10, -4 },
{ -33513, 10, -4 },
{ -36865, 10, -4 },
{ -29162, 10, -4 },
{ -19789, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -14712, 10, -4 },
{ -1394, 10, -4 },
{ 13034, 10, -4 },
{ 9809, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ -3619, 10, -4 },
{ -1317, 10, -4 },
{ 7144, 10, -4 },
{ 16753, 10, -4 },
{ 22929, 10, -4 },
{ 16705, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ -19712, 10, -4 },
{ 11356, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 24204, 10, -4 },
{ 39176, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -19712, 10, -4 },
{ 4588, 10, -4 },
{ -11612, 10, -4 },
{ 12688, 10, -4 },
{ 4588, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
11,
16,
17,
27,
29,
31,
36,
36,
37,
38,
39,
40
},
aid2 {
27,
32,
43,
19,
22,
21,
29,
31,
32,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 971, 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 6
},
{
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 '00000371F07F38000000000000000000000018000001200000003C40
8000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422
000888818E0CC80E263E84B53B873928E7F61198A9879DDFC2CF00000000000000000000000000
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,7S)-5-cyclopropyl-1-(2-furylmethyl)-7-isopropyl-2-oxo-3-[2-oxo-2-(
4-phenylbutylamino)ethyl]-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,4aR,5R,7S)-5-cyclopropyl-1-(2-furanylmethyl)-2-oxo-3-[
2-oxo-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-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,4aR,5R,7S)-5-cyclopropyl-1-(furan-2-yl
methyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetr
ahydropyrano[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,7S)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylb
utylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carb
oxylate"
},
{
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,7S)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidan
ylidene-2-(4-phenylbutylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[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,7S)-5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-
keto-3-[2-keto-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyr
idine-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/C33H42N2O6/c1-22(2)27-19-28-33(32(38)39-3,30(41-2
7)24-14-15-24)20-25(31(37)35(28)21-26-13-9-17-40-26)18-29(36)34-16-8-7-12-23-1
0-5-4-6-11-23/h4-6,9-11,13,17,19,22,24-25,27,30H,7-8,12,14-16,18,20-21H2,1-3H3
,(H,34,36)/t25-,27+,30+,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XXIJVYOHOICLCS-TUBXXEDWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "562.30428706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H42N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCCCCC4=CC=CC=C4)(
C(O1)C5CC5)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 "CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCCCCC
4=CC=CC=C4)([C@H](O1)C5CC5)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 { 981, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.30428706"
}
},
count {
heavy-atom 41,
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
}
}
}