PC-Compounds ::= {
{
id {
id cid 53301229
},
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,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
27,
11,
14,
6,
14,
15,
6,
7,
10,
11,
8,
35,
9,
36,
37,
9,
13,
16,
12,
17,
14,
20,
18,
21,
22,
38,
39,
19,
40,
23,
41,
19,
25,
42,
24,
43,
26,
44,
29,
30,
24,
45,
46,
28,
47,
28,
48,
31,
49,
50,
51,
32,
52,
33,
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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 {
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 47271, 10, -4 },
{ 61209, 10, -4 },
{ 51322, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 67417, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 46957, 10, -4 },
{ 45541, 10, -4 },
{ 6327, 10, -3 },
{ 52971, 10, -4 },
{ 63462, 10, -4 },
{ 78116, 10, -4 },
{ 89282, 10, -4 },
{ 45461, 10, -4 },
{ 54482, 10, -4 },
{ 69535, 10, -4 },
{ 84582, 10, -4 },
{ 2866, 10, -3 },
{ 80262, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 70171, 10, -4 },
{ 43616, 10, -4 },
{ 41906, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 40783, 10, -4 },
{ 40208, 10, -4 },
{ 50423, 10, -4 },
{ 68867, 10, -4 },
{ 80533, 10, -4 },
{ 40079, 10, -4 },
{ 54505, 10, -4 },
{ 66986, 10, -4 },
{ 9074, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 83922, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ 5291, 10, -4 },
{ 1529, 10, -3 },
{ 2029, 10, -3 },
{ 5291, 10, -4 },
{ 5291, 10, -4 },
{ 291, 10, -4 },
{ -138, 10, -3 },
{ -9428, 10, -4 },
{ -10458, 10, -4 },
{ 1529, 10, -3 },
{ 1029, 10, -3 },
{ 2029, 10, -3 },
{ -17715, 10, -4 },
{ 1529, 10, -3 },
{ 291, 10, -4 },
{ -19848, 10, -4 },
{ 20359, 10, -4 },
{ -27203, 10, -4 },
{ -28277, 10, -4 },
{ 30706, 10, -4 },
{ -16349, 10, -4 },
{ 5291, 10, -4 },
{ 30775, 10, -4 },
{ 35983, 10, -4 },
{ -35983, 10, -4 },
{ -24982, 10, -4 },
{ 1029, 10, -3 },
{ -34865, 10, -4 },
{ 1529, 10, -3 },
{ 291, 10, -4 },
{ 5291, 10, -4 },
{ 2029, 10, -3 },
{ 5291, 10, -4 },
{ 1529, 10, -3 },
{ -4715, 10, -4 },
{ 3628, 10, -4 },
{ -4488, 10, -4 },
{ -4459, 10, -4 },
{ -4459, 10, -4 },
{ -20419, 10, -4 },
{ 17197, 10, -4 },
{ -33929, 10, -4 },
{ 33743, 10, -4 },
{ -1064, 10, -3 },
{ 33854, 10, -4 },
{ 42183, 10, -4 },
{ -41635, 10, -4 },
{ -24268, 10, -4 },
{ 1504, 10, -3 },
{ 1504, 10, -3 },
{ -3987, 10, -3 },
{ 1839, 10, -3 },
{ -5909, 10, -4 },
{ 1066, 10, -3 },
{ 2191, 10, -4 },
{ -79, 10, -4 },
{ 2649, 10, -3 },
{ 2191, 10, -4 },
{ 1839, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
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,
13,
13,
16,
17,
18,
18,
20,
21,
22,
22,
23,
25,
26,
29,
30,
32,
33
},
aid2 {
11,
35,
9,
13,
16,
12,
17,
20,
18,
21,
19,
23,
19,
25,
24,
26,
29,
30,
24,
28,
28,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value sval "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-
2(11),3,5,7,9,14,16,18-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 "2021.10.14"
},
value sval "(1R,13S)-20-oxo-21-(phenylmethyl)-21-azapentacyclo[11.8.0.
02,11.03,8.014,19]heneicosa-2(11),3,5,7,9,14,16,18-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 "2021.10.14"
},
value sval "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2(11),3,5,7,9,14,16,18-octaene-
13-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethyl
(1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-
2(11),3,5,7,9,14,16,18-octaene-13-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethyl
(1R,13S)-20-oxidanylidene-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.03,
8.014,19]henicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,13S)-21-benzyl-20-keto-21-azapentacyclo[11.8.0.02,11.0
3,8.014,19]heneicosa-2(11),3,5,7,9,14,16,18-octaene-13-carboxylic acid ethyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H25NO3/c1-2-34-29(33)30-18-22-17-16-21-12-6-7-
13-23(21)26(22)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-25(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 "2021.10.14"
},
value sval "QQHBYTLNTVQEAL-OFSOJUDTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5)C6=CC=
CC=C6C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC5=CC=CC=C5
)C6=CC=CC=C6C=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 466, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
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
}
}
}