PC-Compounds ::= {
{
id {
id cid 197771
},
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
},
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,
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,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25
},
aid2 {
16,
24,
16,
6,
9,
13,
11,
19,
39,
6,
8,
11,
16,
10,
26,
8,
9,
12,
27,
28,
29,
30,
31,
12,
17,
14,
32,
15,
33,
34,
15,
18,
35,
36,
20,
37,
38,
19,
21,
22,
40,
41,
42,
23,
43,
25,
44,
25,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 65824, 10, -4 },
{ 48506, 10, -4 },
{ 56708, 10, -4 },
{ 50349, 10, -4 },
{ 60718, 10, -4 },
{ 62943, 10, -4 },
{ 78221, 10, -4 },
{ 68244, 10, -4 },
{ 73751, 10, -4 },
{ 72848, 10, -4 },
{ 51708, 10, -4 },
{ 80538, 10, -4 },
{ 46708, 10, -4 },
{ 42699, 10, -4 },
{ 40474, 10, -4 },
{ 58493, 10, -4 },
{ 74961, 10, -4 },
{ 35848, 10, -4 },
{ 40566, 10, -4 },
{ 84482, 10, -4 },
{ 25503, 10, -4 },
{ 35267, 10, -4 },
{ 2, 10, 0 },
{ 63598, 10, -4 },
{ 24915, 10, -4 },
{ 64835, 10, -4 },
{ 80371, 10, -4 },
{ 63254, 10, -4 },
{ 71015, 10, -4 },
{ 7993, 10, -3 },
{ 74329, 10, -4 },
{ 86456, 10, -4 },
{ 48088, 10, -4 },
{ 41123, 10, -4 },
{ 36608, 10, -4 },
{ 34888, 10, -4 },
{ 74119, 10, -4 },
{ 68765, 10, -4 },
{ 54822, 10, -4 },
{ 86378, 10, -4 },
{ 90385, 10, -4 },
{ 82586, 10, -4 },
{ 22624, 10, -4 },
{ 38272, 10, -4 },
{ 13803, 10, -4 },
{ 57554, 10, -4 },
{ 62219, 10, -4 },
{ 69643, 10, -4 },
{ 2168, 10, -3 }
},
y {
{ -16303, 10, -4 },
{ -9002, 10, -4 },
{ 17815, 10, -4 },
{ -13938, 10, -4 },
{ 248, 10, -4 },
{ 9997, 10, -4 },
{ -3961, 10, -4 },
{ -6954, 10, -4 },
{ 13137, 10, -4 },
{ 1322, 10, -3 },
{ -4091, 10, -4 },
{ 6195, 10, -4 },
{ 17815, 10, -4 },
{ 248, 10, -4 },
{ 9997, 10, -4 },
{ -9502, 10, -4 },
{ 22995, 10, -4 },
{ -6955, 10, -4 },
{ -15705, 10, -4 },
{ 26053, 10, -4 },
{ -6495, 10, -4 },
{ -24601, 10, -4 },
{ -15266, 10, -4 },
{ -26053, 10, -4 },
{ -2438, 10, -3 },
{ 18284, 10, -4 },
{ -12184, 10, -4 },
{ -10634, 10, -4 },
{ -125, 10, -2 },
{ 1364, 10, -3 },
{ 1931, 10, -3 },
{ 8045, 10, -4 },
{ 2386, 10, -3 },
{ 20505, 10, -4 },
{ 14844, 10, -4 },
{ 7307, 10, -4 },
{ 29137, 10, -4 },
{ 23232, 10, -4 },
{ -18231, 10, -4 },
{ 20149, 10, -4 },
{ 27948, 10, -4 },
{ 31956, 10, -4 },
{ -1004, 10, -4 },
{ -30024, 10, -4 },
{ -15062, 10, -4 },
{ -24673, 10, -4 },
{ -32097, 10, -4 },
{ -27432, 10, -4 },
{ -2967, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
11,
14,
18,
18,
19,
21,
22,
23
},
aid2 {
11,
19,
16,
26,
27,
14,
18,
19,
21,
22,
23,
25,
25
}
}
}
}
}
},
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 { 603, 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 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 '00000371E07B30000000000000000000000000000001600000003C40
81000580000058B1F000001E00100000000F28C19E0632C8F3C99400A80324F24C008280202102
200899213864980820FAC0D59184200866D001C8C80798D9F28F80000000000200000000000000
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 "methyl
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-
2(10),4,6,8,16-pentaene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04
,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl 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 "methyl
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0
2,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-
1-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 "methyl
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-
2(10),4,6,8,16-pentaene-1-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 "methyl
(1R,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-
2(10),4,6,8,16-pentaene-1-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,15S,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04
,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid methyl 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/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8
-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-
2H3/t13-,19-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CMKFQVZJOWHHDV-DYHNYNMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "336.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C[C@@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)
OC"
},
{
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 { 453, 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 "336.183778013"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}