PC-Compounds ::= {
{
id {
id cid 210143
},
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
},
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,
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,
15,
16,
16,
17,
17,
18,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
20,
25,
20,
6,
13,
15,
8,
10,
17,
6,
7,
9,
11,
8,
26,
10,
27,
28,
14,
12,
29,
30,
20,
31,
19,
32,
33,
13,
34,
35,
36,
37,
16,
18,
16,
38,
39,
40,
41,
18,
21,
22,
42,
43,
44,
23,
45,
24,
46,
24,
47,
48,
49,
50,
51
},
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,
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 9,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 8,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 20,
bottom 7,
below 31,
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
},
conformers {
{
x {
{ 63474, 10, -4 },
{ 72134, 10, -4 },
{ 28393, 10, -4 },
{ 54814, 10, -4 },
{ 37493, 10, -4 },
{ 37493, 10, -4 },
{ 46153, 10, -4 },
{ 46153, 10, -4 },
{ 28911, 10, -4 },
{ 54814, 10, -4 },
{ 37493, 10, -4 },
{ 20256, 10, -4 },
{ 2, 10, 0 },
{ 46314, 10, -4 },
{ 28313, 10, -4 },
{ 37334, 10, -4 },
{ 60993, 10, -4 },
{ 56194, 10, -4 },
{ 28833, 10, -4 },
{ 63474, 10, -4 },
{ 71338, 10, -4 },
{ 61408, 10, -4 },
{ 76758, 10, -4 },
{ 7176, 10, -3 },
{ 72134, 10, -4 },
{ 37493, 10, -4 },
{ 50139, 10, -4 },
{ 42168, 10, -4 },
{ 32922, 10, -4 },
{ 24971, 10, -4 },
{ 60183, 10, -4 },
{ 43599, 10, -4 },
{ 39614, 10, -4 },
{ 18239, 10, -4 },
{ 14128, 10, -4 },
{ 13929, 10, -4 },
{ 17682, 10, -4 },
{ 22213, 10, -4 },
{ 26177, 10, -4 },
{ 33361, 10, -4 },
{ 41343, 10, -4 },
{ 31933, 10, -4 },
{ 23464, 10, -4 },
{ 25733, 10, -4 },
{ 74269, 10, -4 },
{ 58352, 10, -4 },
{ 82956, 10, -4 },
{ 74944, 10, -4 },
{ 75234, 10, -4 },
{ 77504, 10, -4 },
{ 69034, 10, -4 }
},
y {
{ 22715, 10, -4 },
{ 7715, 10, -4 },
{ -7354, 10, -4 },
{ -2285, 10, -4 },
{ 7715, 10, -4 },
{ -2285, 10, -4 },
{ 12715, 10, -4 },
{ -7285, 10, -4 },
{ 12684, 10, -4 },
{ 7715, 10, -4 },
{ 17715, 10, -4 },
{ 7842, 10, -4 },
{ -2072, 10, -4 },
{ -177, 10, -2 },
{ -1777, 10, -3 },
{ -22978, 10, -4 },
{ -10069, 10, -4 },
{ -18772, 10, -4 },
{ 22715, 10, -4 },
{ 12715, 10, -4 },
{ -9706, 10, -4 },
{ -27715, 10, -4 },
{ -18525, 10, -4 },
{ -27591, 10, -4 },
{ 27715, 10, -4 },
{ -10785, 10, -4 },
{ 17464, 10, -4 },
{ 17464, 10, -4 },
{ 17412, 10, -4 },
{ 17471, 10, -4 },
{ 4615, 10, -4 },
{ 16638, 10, -4 },
{ 23541, 10, -4 },
{ 13705, 10, -4 },
{ 6899, 10, -4 },
{ -813, 10, -4 },
{ -7822, 10, -4 },
{ -16662, 10, -4 },
{ -2359, 10, -3 },
{ -27738, 10, -4 },
{ -27707, 10, -4 },
{ 28084, 10, -4 },
{ 25815, 10, -4 },
{ 17345, 10, -4 },
{ -4242, 10, -4 },
{ -33109, 10, -4 },
{ -18379, 10, -4 },
{ -3291, 10, -3 },
{ 22345, 10, -4 },
{ 30815, 10, -4 },
{ 33084, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
8,
10,
14,
17,
17,
18,
21,
22,
23
},
aid2 {
8,
17,
11,
26,
14,
20,
18,
18,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 552, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001600000003C58
B1000000000058B1F000001E00000000000E28C19E0632C8F30C1400A80324F24C008280202102
2008D821B864980A60F2C091B1952008648000D8C80798D9E39F80000000000200000000000000
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 "methyl
(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-
2,4,6,8(18)-tetraene-17-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,
18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0
2,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-
carboxylate"
},
{
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 "methyl
(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-
2,4,6,8(18)-tetraene-17-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 "methyl
(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-
2,4,6,8(18)-tetraene-17-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 "(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,
18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylic acid methyl 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/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-
16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t
17-,19-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BOAFIDYFQWIRTC-QFUCXCTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "338.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@H](C2)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 "2021.05.07"
},
value fval { 345, 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 "338.199428076"
}
},
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
}
}
}