PC-Compounds ::= {
{
id {
id cid 5673
},
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
},
element {
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,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
20,
25,
20,
6,
9,
12,
8,
16,
18,
6,
7,
11,
14,
8,
27,
10,
28,
29,
13,
10,
30,
31,
32,
33,
19,
34,
35,
15,
36,
37,
15,
17,
16,
38,
39,
40,
20,
18,
21,
22,
41,
42,
43,
23,
44,
24,
45,
24,
46,
47,
26,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 8,
below 27,
parity any,
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
},
conformers {
{
x {
{ 63474, 10, -4 },
{ 72134, 10, -4 },
{ 28393, 10, -4 },
{ 54814, 10, -4 },
{ 37493, 10, -4 },
{ 37493, 10, -4 },
{ 28911, 10, -4 },
{ 46153, 10, -4 },
{ 2, 10, 0 },
{ 20256, 10, -4 },
{ 37493, 10, -4 },
{ 28313, 10, -4 },
{ 46314, 10, -4 },
{ 46153, 10, -4 },
{ 37334, 10, -4 },
{ 54814, 10, -4 },
{ 56194, 10, -4 },
{ 60993, 10, -4 },
{ 28833, 10, -4 },
{ 63474, 10, -4 },
{ 61408, 10, -4 },
{ 71338, 10, -4 },
{ 7176, 10, -3 },
{ 76758, 10, -4 },
{ 72134, 10, -4 },
{ 72134, 10, -4 },
{ 32148, 10, -4 },
{ 32922, 10, -4 },
{ 24971, 10, -4 },
{ 13929, 10, -4 },
{ 17682, 10, -4 },
{ 18239, 10, -4 },
{ 14128, 10, -4 },
{ 43599, 10, -4 },
{ 39614, 10, -4 },
{ 22213, 10, -4 },
{ 26177, 10, -4 },
{ 46153, 10, -4 },
{ 33361, 10, -4 },
{ 41343, 10, -4 },
{ 31933, 10, -4 },
{ 23464, 10, -4 },
{ 25733, 10, -4 },
{ 58352, 10, -4 },
{ 74269, 10, -4 },
{ 74944, 10, -4 },
{ 82956, 10, -4 },
{ 74255, 10, -4 },
{ 7824, 10, -3 },
{ 78334, 10, -4 },
{ 72134, 10, -4 },
{ 65934, 10, -4 }
},
y {
{ 17715, 10, -4 },
{ 2715, 10, -4 },
{ -12354, 10, -4 },
{ -7285, 10, -4 },
{ 2715, 10, -4 },
{ -7285, 10, -4 },
{ 7684, 10, -4 },
{ -12285, 10, -4 },
{ -7072, 10, -4 },
{ 2842, 10, -4 },
{ 12715, 10, -4 },
{ -2277, 10, -3 },
{ -227, 10, -2 },
{ 7715, 10, -4 },
{ -27978, 10, -4 },
{ 2715, 10, -4 },
{ -23772, 10, -4 },
{ -15069, 10, -4 },
{ 17715, 10, -4 },
{ 7715, 10, -4 },
{ -32715, 10, -4 },
{ -14706, 10, -4 },
{ -32591, 10, -4 },
{ -23525, 10, -4 },
{ 22715, 10, -4 },
{ 32715, 10, -4 },
{ -4144, 10, -4 },
{ 12412, 10, -4 },
{ 12471, 10, -4 },
{ -5813, 10, -4 },
{ -12822, 10, -4 },
{ 8705, 10, -4 },
{ 1899, 10, -4 },
{ 11638, 10, -4 },
{ 18541, 10, -4 },
{ -21662, 10, -4 },
{ -2859, 10, -3 },
{ 13915, 10, -4 },
{ -32738, 10, -4 },
{ -32707, 10, -4 },
{ 23084, 10, -4 },
{ 20815, 10, -4 },
{ 12345, 10, -4 },
{ -38109, 10, -4 },
{ -9242, 10, -4 },
{ -3791, 10, -3 },
{ -23379, 10, -4 },
{ 16889, 10, -4 },
{ 23791, 10, -4 },
{ 32715, 10, -4 },
{ 38915, 10, -4 },
{ 32715, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
8,
13,
17,
17,
18,
21,
22,
23
},
aid2 {
8,
18,
11,
8,
13,
17,
18,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 617, 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 4
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
81000000000058B1F000001E00000000000E28E19E0632C8F30C1400A80324F24C008280202102
20089820B864D80A64E2C0B1B1973008608000D8E9871080C00F80000000000200000000000000
040000000000000000'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
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16
-pentaene-17-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 "15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nona
deca-2,4,6,8(18),16-pentaene-17-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
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015
,19]nonadeca-2,4,6,8(18),16-pentaene-17-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
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16
-pentaene-17-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
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16
-pentaene-17-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 "15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nona
deca-2,4,6,8(18),16-pentaene-17-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/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9
-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1
-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DDNCQMVWWZOMLN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "350.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC"
},
{
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 { 345, 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 "350.199428076"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}