PC-Compounds ::= {
{
id {
id cid 54657219
},
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
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
29,
11,
14,
15,
21,
17,
20,
28,
10,
17,
18,
20,
26,
52,
24,
28,
56,
11,
12,
36,
15,
37,
13,
38,
39,
14,
40,
41,
16,
42,
43,
44,
20,
45,
46,
19,
47,
48,
49,
21,
22,
23,
24,
50,
25,
51,
25,
53,
27,
54,
55,
29,
30,
31,
32,
33,
57,
35,
58,
59,
34,
60,
34,
61,
62,
63,
64,
65
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 15,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 16,
below 42,
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
},
conformers {
{
x {
{ 28602, 10, -4 },
{ 89663, 10, -4 },
{ 115673, 10, -4 },
{ 1195, 10, -2 },
{ 63243, 10, -4 },
{ 158103, 10, -4 },
{ 105673, 10, -4 },
{ 54641, 10, -4 },
{ 149385, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 80602, 10, -4 },
{ 105673, 10, -4 },
{ 71961, 10, -4 },
{ 115673, 10, -4 },
{ 101846, 10, -4 },
{ 122744, 10, -4 },
{ 63282, 10, -4 },
{ 122744, 10, -4 },
{ 131684, 10, -4 },
{ 131684, 10, -4 },
{ 140744, 10, -4 },
{ 140744, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 158065, 10, -4 },
{ 28641, 10, -4 },
{ 37359, 10, -4 },
{ 166706, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 20038, 10, -4 },
{ 175385, 10, -4 },
{ 97558, 10, -4 },
{ 97558, 10, -4 },
{ 93709, 10, -4 },
{ 85726, 10, -4 },
{ 78512, 10, -4 },
{ 74494, 10, -4 },
{ 80638, 10, -4 },
{ 100304, 10, -4 },
{ 107278, 10, -4 },
{ 67994, 10, -4 },
{ 75965, 10, -4 },
{ 107574, 10, -4 },
{ 99474, 10, -4 },
{ 96118, 10, -4 },
{ 131612, 10, -4 },
{ 131612, 10, -4 },
{ 54665, 10, -4 },
{ 146102, 10, -4 },
{ 49928, 10, -4 },
{ 41958, 10, -4 },
{ 149361, 10, -4 },
{ 4274, 10, -3 },
{ 170673, 10, -4 },
{ 162702, 10, -4 },
{ 14619, 10, -4 },
{ 28742, 10, -4 },
{ 14681, 10, -4 },
{ 172306, 10, -4 },
{ 180766, 10, -4 },
{ 178464, 10, -4 }
},
y {
{ 6641, 10, -4 },
{ -8297, 10, -4 },
{ -10022, 10, -4 },
{ 23359, 10, -4 },
{ 6774, 10, -4 },
{ -2676, 10, -4 },
{ 1412, 10, -3 },
{ -8259, 10, -4 },
{ 12291, 10, -4 },
{ 7049, 10, -4 },
{ -2951, 10, -4 },
{ 12396, 10, -4 },
{ 7257, 10, -4 },
{ -3159, 10, -4 },
{ -10022, 10, -4 },
{ -8192, 10, -4 },
{ 1412, 10, -3 },
{ 23359, 10, -4 },
{ 7049, 10, -4 },
{ -3226, 10, -4 },
{ -2951, 10, -4 },
{ 12396, 10, -4 },
{ -8297, 10, -4 },
{ 7257, 10, -4 },
{ -3159, 10, -4 },
{ -3292, 10, -4 },
{ -8326, 10, -4 },
{ 7324, 10, -4 },
{ -3359, 10, -4 },
{ -18326, 10, -4 },
{ 12357, 10, -4 },
{ -8393, 10, -4 },
{ -23359, 10, -4 },
{ -18392, 10, -4 },
{ 7391, 10, -4 },
{ 15485, 10, -4 },
{ -11386, 10, -4 },
{ 17094, 10, -4 },
{ 17186, 10, -4 },
{ 13094, 10, -4 },
{ 6196, 10, -4 },
{ -9359, 10, -4 },
{ -13122, 10, -4 },
{ -16011, 10, -4 },
{ -12957, 10, -4 },
{ -12926, 10, -4 },
{ 25732, 10, -4 },
{ 29087, 10, -4 },
{ 20986, 10, -4 },
{ 18595, 10, -4 },
{ -14497, 10, -4 },
{ -14459, 10, -4 },
{ -628, 10, -3 },
{ 1472, 10, -4 },
{ 1442, 10, -4 },
{ 18491, 10, -4 },
{ -21405, 10, -4 },
{ 17122, 10, -4 },
{ 17092, 10, -4 },
{ -5313, 10, -4 },
{ -29559, 10, -4 },
{ -21513, 10, -4 },
{ 201, 10, -3 },
{ 4312, 10, -4 },
{ 12772, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
19,
19,
21,
22,
23,
24,
27,
27,
29,
30,
32,
33
},
aid2 {
36,
37,
16,
21,
22,
23,
24,
25,
25,
29,
30,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 767, 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 5
},
{
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 2
},
{
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 6
},
{
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 '00000371E07B38000400000000000000000000000000000000003460
80000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527
000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040000900000080008000
120000000000000000'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 "N-[(2S,4aR,12aR)-2-[2-[(2-chlorophenyl)methylamino]-2-oxo-
ethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-
8-yl]propanamide"
},
{
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 "N-[(2S,4aR,12aR)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoe
thyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8
-yl]propanamide"
},
{
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 "N-[(2S,4aR,12aR)
-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a
,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide"
},
{
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 "N-[(2S,4aR,12aR)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoe
thyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8
-yl]propanamide"
},
{
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 "N-[(2S,4aR,12aR)-2-[2-[(2-chlorophenyl)methylamino]-2-oxid
anylidene-ethyl]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-
c][1,5]benzoxazocin-8-yl]propanamide"
},
{
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 "N-[(2S,4aR,12aR)-2-[2-[(2-chlorobenzyl)amino]-2-keto-ethyl
]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl
]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H30ClN3O5/c1-3-24(31)29-17-8-11-22-19(12-17)26
(33)30(2)21-10-9-18(35-23(21)15-34-22)13-25(32)28-14-16-6-4-5-7-20(16)27/h4-8,
11-12,18,21,23H,3,9-10,13-15H2,1-2H3,(H,28,32)(H,29,31)/t18-,21+,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATJZGNUIXACCQG-ZEYPLWLESA-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 "499.1873988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NCC4=CC=CC=C4Cl)N
(C2=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4
=CC=CC=C4Cl)N(C2=O)C"
},
{
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 { 97, 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 "499.1873988"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}