PC-Compounds ::= {
{
id {
id cid 60654
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
13,
16,
15,
16,
6,
7,
14,
19,
20,
40,
9,
11,
25,
10,
12,
26,
9,
10,
15,
27,
28,
29,
30,
31,
13,
32,
33,
13,
34,
35,
36,
15,
37,
38,
17,
18,
19,
20,
21,
39,
22,
23,
41,
24,
42,
24,
43,
44
},
order {
single,
single,
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,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 11,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 12,
bottom 10,
below 26,
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
},
conformers {
{
x {
{ 75236, 10, -4 },
{ 2, 10, 0 },
{ 76352, 10, -4 },
{ 44587, 10, -4 },
{ 105708, 10, -4 },
{ 50204, 10, -4 },
{ 49979, 10, -4 },
{ 34027, 10, -4 },
{ 39419, 10, -4 },
{ 40028, 10, -4 },
{ 59416, 10, -4 },
{ 60692, 10, -4 },
{ 65257, 10, -4 },
{ 37397, 10, -4 },
{ 29534, 10, -4 },
{ 80784, 10, -4 },
{ 90763, 10, -4 },
{ 97105, 10, -4 },
{ 96069, 10, -4 },
{ 106391, 10, -4 },
{ 95678, 10, -4 },
{ 114248, 10, -4 },
{ 103535, 10, -4 },
{ 112821, 10, -4 },
{ 50677, 10, -4 },
{ 50522, 10, -4 },
{ 2896, 10, -3 },
{ 39451, 10, -4 },
{ 43006, 10, -4 },
{ 35292, 10, -4 },
{ 43581, 10, -4 },
{ 65078, 10, -4 },
{ 58641, 10, -4 },
{ 57962, 10, -4 },
{ 66071, 10, -4 },
{ 6765, 10, -3 },
{ 40147, 10, -4 },
{ 32442, 10, -4 },
{ 93767, 10, -4 },
{ 110465, 10, -4 },
{ 89921, 10, -4 },
{ 120005, 10, -4 },
{ 10265, 10, -3 },
{ 117692, 10, -4 }
},
y {
{ 8727, 10, -4 },
{ 18514, 10, -4 },
{ -8558, 10, -4 },
{ 20665, 10, -4 },
{ 7026, 10, -4 },
{ 16395, 10, -4 },
{ 5611, 10, -4 },
{ 5836, 10, -4 },
{ 12801, 10, -4 },
{ -73, 10, -4 },
{ 14823, 10, -4 },
{ 1193, 10, -4 },
{ 8083, 10, -4 },
{ 22687, 10, -4 },
{ 15497, 10, -4 },
{ 407, 10, -4 },
{ 1051, 10, -4 },
{ -6604, 10, -4 },
{ 9457, 10, -4 },
{ -2892, 10, -4 },
{ -16502, 10, -4 },
{ -9077, 10, -4 },
{ -22687, 10, -4 },
{ -18974, 10, -4 },
{ 10214, 10, -4 },
{ -2871, 10, -4 },
{ 2263, 10, -4 },
{ 19001, 10, -4 },
{ 7744, 10, -4 },
{ -4076, 10, -4 },
{ -5154, 10, -4 },
{ 1735, 10, -3 },
{ 20975, 10, -4 },
{ -4374, 10, -4 },
{ -1891, 10, -4 },
{ 13803, 10, -4 },
{ 28244, 10, -4 },
{ 26413, 10, -4 },
{ 15214, 10, -4 },
{ 11002, 10, -4 },
{ -18803, 10, -4 },
{ -6775, 10, -4 },
{ -28823, 10, -4 },
{ -22809, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
17,
17,
18,
18,
20,
21,
22,
23
},
aid2 {
19,
20,
9,
26,
18,
19,
20,
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 { 535, 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 4
},
{
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 1
},
{
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 3
},
{
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
B162000018005801F000001E00100000000D3CE19E063CC8F3C99400A803B4F74C008280203502
2008D9A1B86CD80826FAC0B5B986318866D001C8E9C7BCC8F08E80000000000200000000000000
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 "[(7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl]
1H-indole-3-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 "1H-indole-3-carboxylic acid
[(7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 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 "[(7R)-10-oxo-8-azatricyclo[5.3.1.03,8]un
decan-5-yl] 1H-indole-3-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 "[(7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl]
1H-indole-3-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 "[(7R)-10-oxidanylidene-8-azatricyclo[5.3.1.03,8]undecan-5-
yl] 1H-indole-3-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 "1H-indole-3-carboxylic acid
[(7R)-10-keto-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 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/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7
-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13
?,14?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UKTAZPQNNNJVKR-DBBXXEFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "324.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "324.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]2CC(CC3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54"
},
{
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 { 624, 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 "324.14739250"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}