PC-Compounds ::= {
{
id {
id cid 53301234
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
12,
12,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
26,
11,
13,
6,
13,
15,
6,
7,
10,
11,
8,
35,
9,
36,
37,
9,
14,
16,
12,
17,
13,
20,
18,
38,
21,
39,
40,
19,
41,
22,
42,
19,
24,
25,
23,
43,
27,
28,
23,
44,
45,
29,
46,
30,
47,
31,
48,
49,
32,
50,
33,
51,
30,
52,
53,
54,
55,
56,
34,
57,
34,
58,
59
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 8,
below 35,
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
},
conformers {
{
x {
{ 78224, 10, -4 },
{ 86884, 10, -4 },
{ 69563, 10, -4 },
{ 60903, 10, -4 },
{ 69563, 10, -4 },
{ 60903, 10, -4 },
{ 67471, 10, -4 },
{ 53533, 10, -4 },
{ 57584, 10, -4 },
{ 78224, 10, -4 },
{ 78224, 10, -4 },
{ 78224, 10, -4 },
{ 69563, 10, -4 },
{ 43252, 10, -4 },
{ 52243, 10, -4 },
{ 51635, 10, -4 },
{ 87163, 10, -4 },
{ 37108, 10, -4 },
{ 41328, 10, -4 },
{ 87163, 10, -4 },
{ 52243, 10, -4 },
{ 96224, 10, -4 },
{ 96224, 10, -4 },
{ 26399, 10, -4 },
{ 35131, 10, -4 },
{ 86884, 10, -4 },
{ 43582, 10, -4 },
{ 60903, 10, -4 },
{ 2, 10, 0 },
{ 24396, 10, -4 },
{ 86884, 10, -4 },
{ 43582, 10, -4 },
{ 60903, 10, -4 },
{ 52243, 10, -4 },
{ 53133, 10, -4 },
{ 67462, 10, -4 },
{ 73636, 10, -4 },
{ 40791, 10, -4 },
{ 46137, 10, -4 },
{ 50122, 10, -4 },
{ 54227, 10, -4 },
{ 87091, 10, -4 },
{ 87091, 10, -4 },
{ 101581, 10, -4 },
{ 101581, 10, -4 },
{ 23938, 10, -4 },
{ 37723, 10, -4 },
{ 9299, 10, -3 },
{ 89004, 10, -4 },
{ 38213, 10, -4 },
{ 66272, 10, -4 },
{ 13836, 10, -4 },
{ 20775, 10, -4 },
{ 80684, 10, -4 },
{ 86884, 10, -4 },
{ 93084, 10, -4 },
{ 38213, 10, -4 },
{ 66272, 10, -4 },
{ 52243, 10, -4 }
},
y {
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -19718, 10, -4 },
{ -11671, 10, -4 },
{ -20749, 10, -4 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -10439, 10, -4 },
{ 1, 10, 0 },
{ -29224, 10, -4 },
{ -10347, 10, -4 },
{ -18774, 10, -4 },
{ -2823, 10, -3 },
{ 10347, 10, -4 },
{ 2, 10, 0 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ -17491, 10, -4 },
{ -37058, 10, -4 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -26173, 10, -4 },
{ -36022, 10, -4 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -1553, 10, -4 },
{ -25918, 10, -4 },
{ -20379, 10, -4 },
{ -4748, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -34856, 10, -4 },
{ -16546, 10, -4 },
{ 16546, 10, -4 },
{ -8329, 10, -4 },
{ 8329, 10, -4 },
{ -118, 10, -2 },
{ -4269, 10, -3 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -25506, 10, -4 },
{ -41055, 10, -4 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
8,
9,
10,
10,
12,
14,
16,
17,
18,
18,
19,
20,
21,
21,
22,
24,
25,
27,
28,
29,
32,
33
},
aid2 {
11,
35,
9,
14,
16,
12,
17,
20,
18,
19,
22,
19,
24,
25,
23,
27,
28,
23,
29,
30,
32,
33,
30,
34,
34
}
}
}
}
}
},
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 { 775, 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 3
},
{
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 0
},
{
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 5
},
{
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 '00000371E07A30000000000000000000000000000001800000003C60
C1820000000078F15400001E00000000000E28E198063208C3000400880221D218008200002400
000888010804C808203A80951186210866C60188898798DFF29FC0000200001000008000040000
200001200009000000'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 "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-
2,4,6,8,10,14,16,18-octaene-13-carboxylate"
},
{
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 "(1R,13S)-20-oxo-21-(phenylmethyl)-21-azapentacyclo[11.8.0.
02,11.04,9.014,19]heneicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylic acid
ethyl 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 "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-
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 "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-
2,4,6,8,10,14,16,18-octaene-13-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 "ethyl
(1R,13S)-20-oxidanylidene-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.04,
9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-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 "(1R,13S)-21-benzyl-20-keto-21-azapentacyclo[11.8.0.02,11.0
4,9.014,19]heneicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylic acid ethyl 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/C30H25NO3/c1-2-34-29(33)30-18-23-16-21-12-6-7-13-
22(21)17-25(23)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-26(24)30/h3-17
,27H,2,18-19H2,1H3/t27-,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 "KCQCOTHCEMQMDT-OFSOJUDTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "447.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CC3=CC4=CC=CC=C4C=C3C1N(C(=O)C5=CC=CC=C25)CC6=C
C=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@]12CC3=CC4=CC=CC=C4C=C3[C@H]1N(C(=O)C5=CC=CC=C2
5)CC6=CC=CC=C6"
},
{
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 { 466, 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 "447.18344366"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}