PC-Compounds ::= {
{
id {
id cid 441979
},
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
},
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,
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,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
10,
15,
19,
26,
19,
8,
11,
16,
13,
21,
7,
8,
10,
27,
9,
12,
28,
29,
30,
11,
31,
32,
14,
33,
13,
15,
19,
17,
34,
35,
36,
37,
18,
38,
18,
20,
39,
21,
22,
23,
24,
40,
25,
41,
25,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 14,
bottom 6,
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
},
conformers {
{
x {
{ 97248, 10, -4 },
{ 75596, 10, -4 },
{ 6286, 10, -3 },
{ 69654, 10, -4 },
{ 45124, 10, -4 },
{ 8317, 10, -3 },
{ 762, 10, -2 },
{ 79875, 10, -4 },
{ 66028, 10, -4 },
{ 93816, 10, -4 },
{ 62962, 10, -4 },
{ 79393, 10, -4 },
{ 53181, 10, -4 },
{ 100421, 10, -4 },
{ 89988, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 72616, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 6882, 10, -3 },
{ 88784, 10, -4 },
{ 7044, 10, -3 },
{ 86005, 10, -4 },
{ 80011, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 99893, 10, -4 },
{ 105076, 10, -4 },
{ 104516, 10, -4 },
{ 95766, 10, -4 },
{ 91881, 10, -4 },
{ 70712, 10, -4 },
{ 54866, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 6426, 10, -3 },
{ 64618, 10, -4 },
{ 73379, 10, -4 }
},
y {
{ -3112, 10, -4 },
{ -25737, 10, -4 },
{ -13999, 10, -4 },
{ 21163, 10, -4 },
{ 9988, 10, -4 },
{ 9273, 10, -4 },
{ 1532, 10, -4 },
{ 19154, 10, -4 },
{ 3776, 10, -4 },
{ 7181, 10, -4 },
{ 13731, 10, -4 },
{ -8837, 10, -4 },
{ 1581, 10, -3 },
{ 14689, 10, -4 },
{ -11175, 10, -4 },
{ 30673, 10, -4 },
{ 25321, 10, -4 },
{ 32752, 10, -4 },
{ -16191, 10, -4 },
{ 25295, 10, -4 },
{ 15838, 10, -4 },
{ 3309, 10, -3 },
{ 13521, 10, -4 },
{ 31007, 10, -4 },
{ 21156, 10, -4 },
{ -3309, 10, -3 },
{ 15655, 10, -4 },
{ -4718, 10, -4 },
{ 2008, 10, -3 },
{ 25353, 10, -4 },
{ 2992, 10, -4 },
{ -2417, 10, -4 },
{ 595, 10, -3 },
{ 10594, 10, -4 },
{ 19344, 10, -4 },
{ 18784, 10, -4 },
{ -17079, 10, -4 },
{ 35281, 10, -4 },
{ 38649, 10, -4 },
{ 38966, 10, -4 },
{ 7601, 10, -4 },
{ 35626, 10, -4 },
{ 19838, 10, -4 },
{ -28888, 10, -4 },
{ -37649, 10, -4 },
{ -37292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
7,
10,
11,
16,
17,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
11,
16,
13,
21,
27,
28,
14,
13,
18,
18,
20,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 606, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 2
},
{
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
81000000000058B1C000001E00000000000D1CE19E063EC8F30C1400A80334F74C008288243132
2008D8213874D80864F2C0B191942008668000C8E88798FDEFDE80000000000200000000000000
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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]
henicosa-1,3,5,7,9,11,18-heptaene-19-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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0
.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8
.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18
-heptaene-19-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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]
henicosa-1,3,5,7,9,11,18-heptaene-19-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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]
henicosa-1,3,5,7,9,11,18-heptaene-19-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,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0
.02,10.04,9.015,20]heneicosa-1,3,5,7,9,11,18-heptaene-19-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/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13
)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/
t12-,15-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WYTGDNHDOZPMIW-RCBQFDQVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "348.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)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 "C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)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 { 534, 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 "348.14739250"
}
},
count {
heavy-atom 26,
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
}
}
}