PC-Compounds ::= {
{
id {
id cid 10070278
},
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
},
element {
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,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30
},
aid2 {
17,
25,
17,
21,
28,
29,
30,
7,
13,
15,
14,
22,
46,
8,
10,
31,
11,
14,
17,
11,
12,
13,
32,
12,
16,
33,
34,
35,
36,
37,
38,
39,
18,
19,
40,
41,
21,
42,
43,
19,
20,
44,
45,
22,
23,
47,
48,
24,
26,
49,
27,
50,
29,
51,
52,
27,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 10,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 14,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 11,
top 12,
bottom 13,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 12,
below 33,
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
},
conformers {
{
x {
{ 65824, 10, -4 },
{ 48506, 10, -4 },
{ 86594, 10, -4 },
{ 68704, 10, -4 },
{ 56708, 10, -4 },
{ 50349, 10, -4 },
{ 62943, 10, -4 },
{ 60718, 10, -4 },
{ 78221, 10, -4 },
{ 72848, 10, -4 },
{ 68244, 10, -4 },
{ 80538, 10, -4 },
{ 73751, 10, -4 },
{ 51708, 10, -4 },
{ 46708, 10, -4 },
{ 74961, 10, -4 },
{ 58493, 10, -4 },
{ 42699, 10, -4 },
{ 40474, 10, -4 },
{ 35848, 10, -4 },
{ 84482, 10, -4 },
{ 40566, 10, -4 },
{ 25503, 10, -4 },
{ 35267, 10, -4 },
{ 63598, 10, -4 },
{ 2, 10, 0 },
{ 24915, 10, -4 },
{ 96115, 10, -4 },
{ 70929, 10, -4 },
{ 76034, 10, -4 },
{ 67521, 10, -4 },
{ 82749, 10, -4 },
{ 68247, 10, -4 },
{ 63254, 10, -4 },
{ 71015, 10, -4 },
{ 86258, 10, -4 },
{ 83875, 10, -4 },
{ 7993, 10, -3 },
{ 74329, 10, -4 },
{ 48088, 10, -4 },
{ 41123, 10, -4 },
{ 74119, 10, -4 },
{ 68765, 10, -4 },
{ 36608, 10, -4 },
{ 34888, 10, -4 },
{ 54822, 10, -4 },
{ 85324, 10, -4 },
{ 90677, 10, -4 },
{ 22624, 10, -4 },
{ 38272, 10, -4 },
{ 57885, 10, -4 },
{ 60235, 10, -4 },
{ 13803, 10, -4 },
{ 2168, 10, -3 },
{ 98011, 10, -4 },
{ 102018, 10, -4 },
{ 94219, 10, -4 },
{ 76642, 10, -4 },
{ 74293, 10, -4 },
{ 71817, 10, -4 },
{ 80579, 10, -4 },
{ 80251, 10, -4 }
},
y {
{ -11043, 10, -4 },
{ -3742, 10, -4 },
{ 41087, 10, -4 },
{ -37343, 10, -4 },
{ 23076, 10, -4 },
{ -8678, 10, -4 },
{ 15257, 10, -4 },
{ 5508, 10, -4 },
{ 13, 10, -2 },
{ 18481, 10, -4 },
{ -1694, 10, -4 },
{ 11455, 10, -4 },
{ 18398, 10, -4 },
{ 1169, 10, -4 },
{ 23076, 10, -4 },
{ 28255, 10, -4 },
{ -4241, 10, -4 },
{ 5508, 10, -4 },
{ 15257, 10, -4 },
{ -1695, 10, -4 },
{ 31313, 10, -4 },
{ -10445, 10, -4 },
{ -1235, 10, -4 },
{ -19341, 10, -4 },
{ -20792, 10, -4 },
{ -10006, 10, -4 },
{ -1912, 10, -3 },
{ 44145, 10, -4 },
{ -27594, 10, -4 },
{ -44145, 10, -4 },
{ 11075, 10, -4 },
{ -2935, 10, -4 },
{ 22636, 10, -4 },
{ -5374, 10, -4 },
{ -724, 10, -3 },
{ 9061, 10, -4 },
{ 1668, 10, -3 },
{ 189, 10, -2 },
{ 24571, 10, -4 },
{ 2912, 10, -3 },
{ 25766, 10, -4 },
{ 34398, 10, -4 },
{ 28492, 10, -4 },
{ 20105, 10, -4 },
{ 12567, 10, -4 },
{ -1297, 10, -3 },
{ 2517, 10, -3 },
{ 31075, 10, -4 },
{ 4256, 10, -4 },
{ -24763, 10, -4 },
{ -18384, 10, -4 },
{ -26, 10, -1 },
{ -9802, 10, -4 },
{ -24409, 10, -4 },
{ 38242, 10, -4 },
{ 46041, 10, -4 },
{ 50048, 10, -4 },
{ -30002, 10, -4 },
{ -22386, 10, -4 },
{ -4869, 10, -3 },
{ -48362, 10, -4 },
{ -396, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
10,
14,
18,
20,
20,
22,
23,
24,
26
},
aid2 {
14,
22,
5,
17,
12,
16,
18,
20,
22,
23,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 63, 10, 1 }
},
{
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 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 8
},
{
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 '00000371F07B38000000000000000000000000000001600000003C78
81000580000058B1F000001E00100000000F28E19E0632C8F3C99400A80324F24C008280202102
200899213864980920FAC0D59186200866D001CAC807B8D9F28F80000000000200001000040000
040000000000000000'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 "2-methoxyethyl
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]no
nadeca-2(10),4,6,8-tetraene-1-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 "(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0
2,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid
2-methoxyethyl 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 "2-methoxyethyl
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0
2,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-c
arboxylate"
},
{
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 "2-methoxyethyl
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]no
nadeca-2(10),4,6,8-tetraene-1-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 "2-methoxyethyl
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]no
nadeca-2(10),4,6,8-tetraene-1-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 "(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0
2,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid
2-methoxyethyl 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/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-
11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7
-15H2,1-2H3/t16?,17-,22?,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OLFXZBDPKBSIPG-XOTQYVTCSA-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 "412.23620751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCC[C@H]1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC"
},
{
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 { 638, 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 "412.23620751"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}