PC-Compounds ::= {
{
id {
id cid 4970
},
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
},
element {
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
24,
25,
25,
26,
26
},
aid2 {
15,
25,
17,
25,
22,
26,
23,
26,
16,
7,
9,
20,
8,
27,
28,
11,
15,
10,
29,
30,
12,
31,
32,
13,
19,
14,
18,
16,
33,
34,
16,
21,
17,
24,
22,
35,
24,
36,
37,
38,
39,
23,
40,
23,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 45732, 10, -4 },
{ 31278, 10, -4 },
{ 35502, 10, -4 },
{ 20983, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 55161, 10, -4 },
{ 55161, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 38001, 10, -4 },
{ 37841, 10, -4 },
{ 29021, 10, -4 },
{ 46661, 10, -4 },
{ 2008, 10, -3 },
{ 46501, 10, -4 },
{ 28741, 10, -4 },
{ 37681, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 41585, 10, -4 },
{ 25203, 10, -4 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 57282, 10, -4 },
{ 61267, 10, -4 },
{ 61267, 10, -4 },
{ 57282, 10, -4 },
{ 2706, 10, -3 },
{ 23074, 10, -4 },
{ 52066, 10, -4 },
{ 14747, 10, -4 },
{ 52701, 10, -4 },
{ 46501, 10, -4 },
{ 40301, 10, -4 },
{ 23407, 10, -4 },
{ 14619, 10, -4 },
{ 40344, 10, -4 },
{ 47495, 10, -4 },
{ 2649, 10, -3 },
{ 19307, 10, -4 }
},
y {
{ -34852, 10, -4 },
{ -43346, 10, -4 },
{ 43267, 10, -4 },
{ 34885, 10, -4 },
{ -7548, 10, -4 },
{ -2548, 10, -4 },
{ -12548, 10, -4 },
{ -17548, 10, -4 },
{ 2452, 10, -4 },
{ 12452, 10, -4 },
{ -12548, 10, -4 },
{ 17452, 10, -4 },
{ -2548, 10, -4 },
{ 12452, 10, -4 },
{ -27963, 10, -4 },
{ 2452, 10, -4 },
{ -33241, 10, -4 },
{ 27867, 10, -4 },
{ -17617, 10, -4 },
{ 7452, 10, -4 },
{ 1752, 10, -3 },
{ 33144, 10, -4 },
{ 27936, 10, -4 },
{ -28033, 10, -4 },
{ -4434, 10, -3 },
{ 4434, 10, -3 },
{ -18374, 10, -4 },
{ -11472, 10, -4 },
{ -3374, 10, -4 },
{ 3528, 10, -4 },
{ 11375, 10, -4 },
{ 18278, 10, -4 },
{ 3278, 10, -4 },
{ -3625, 10, -4 },
{ 30904, 10, -4 },
{ -14455, 10, -4 },
{ 7452, 10, -4 },
{ 13652, 10, -4 },
{ 7452, 10, -4 },
{ 14358, 10, -4 },
{ -31112, 10, -4 },
{ -50415, 10, -4 },
{ -46213, 10, -4 },
{ 50405, 10, -4 },
{ 46258, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
12,
12,
14,
15,
17,
18,
19,
21,
22
},
aid2 {
11,
15,
19,
14,
18,
21,
17,
24,
22,
24,
23,
23
}
}
}
}
}
},
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 { 542, 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 6
},
{
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 0
},
{
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 0
},
{
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 '00000371E07A38000000000000000000000000000001224000003060
00000000000048B14000001E00000000000C04C19807320E830004008802A05200008208002420
000888010E8CC81D263284B51BA4312A66C0118EA987BADDF2CEA0000100001840004000020000
308000000000000000'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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12
.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one"
},
{
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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12
.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one"
},
{
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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(2
2),23-hexaen-3-one"
},
{
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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12
.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one"
},
{
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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12
.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one"
},
{
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 "15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12
.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(1
3)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GPTFURBXHJWNHR-UHFFFAOYSA-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 "353.12632271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H19NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3"
},
{
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 { 572, 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 "353.12632271"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}