PC-Compounds ::= {
{
id {
id cid 53337406
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
12,
18,
14,
19,
4,
6,
28,
9,
10,
16,
7,
8,
10,
11,
9,
16,
13,
15,
12,
26,
14,
17,
21,
15,
27,
29,
20,
30,
19,
31,
32,
33,
34,
22,
24,
23,
35,
23,
25,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 66361, 10, -4 },
{ 76651, 10, -4 },
{ 6426, 10, -3 },
{ 6426, 10, -3 },
{ 55321, 10, -4 },
{ 73321, 10, -4 },
{ 80944, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 90744, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 73321, 10, -4 },
{ 93924, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 103725, 10, -4 },
{ 97365, 10, -4 },
{ 110346, 10, -4 },
{ 107166, 10, -4 },
{ 106905, 10, -4 },
{ 120147, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 62185, 10, -4 },
{ 78678, 10, -4 },
{ 89819, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 95394, 10, -4 },
{ 111271, 10, -4 },
{ 101027, 10, -4 },
{ 108876, 10, -4 },
{ 112783, 10, -4 },
{ 118915, 10, -4 },
{ 126223, 10, -4 },
{ 121378, 10, -4 }
},
y {
{ 3172, 10, -4 },
{ -17521, 10, -4 },
{ 13311, 10, -4 },
{ 14464, 10, -4 },
{ -17521, 10, -4 },
{ 3172, 10, -4 },
{ -2174, 10, -4 },
{ -1966, 10, -4 },
{ 5041, 10, -4 },
{ -12174, 10, -4 },
{ 2826, 10, -4 },
{ -2174, 10, -4 },
{ 3055, 10, -4 },
{ -12174, 10, -4 },
{ -17174, 10, -4 },
{ -12383, 10, -4 },
{ -6426, 10, -4 },
{ -1966, 10, -4 },
{ -12383, 10, -4 },
{ -8413, 10, -4 },
{ 10549, 10, -4 },
{ -919, 10, -4 },
{ 8562, 10, -4 },
{ -17894, 10, -4 },
{ -2905, 10, -4 },
{ 9026, 10, -4 },
{ -23374, 10, -4 },
{ 17894, 10, -4 },
{ -15503, 10, -4 },
{ -11073, 10, -4 },
{ 3871, 10, -4 },
{ -3027, 10, -4 },
{ -11322, 10, -4 },
{ -1822, 10, -3 },
{ 16427, 10, -4 },
{ 13209, 10, -4 },
{ -19866, 10, -4 },
{ -23772, 10, -4 },
{ -15923, 10, -4 },
{ -8982, 10, -4 },
{ -4137, 10, -4 },
{ 3171, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
12,
13,
13,
14,
17,
20,
21,
22
},
aid2 {
4,
6,
9,
10,
16,
7,
8,
10,
11,
9,
16,
15,
12,
14,
17,
21,
15,
20,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 49, 10, 1 }
},
{
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 1
},
{
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 1
},
{
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 '00000371E07B30000000000000000000000000000001600000003C68
81000000000058B1FE00001E00180000000C0CE19E063EC6F26B1400A20334674400928C203122
2018F9203EEC980D26E2C4F1DB86BC2AE6C819CAE807B0D0F30EE040030200124000C080060400
248000000000000000'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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene"
},
{
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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene"
},
{
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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexa
ene"
},
{
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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene"
},
{
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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene"
},
{
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 "14-(3,4-dimethylphenyl)-4,7-dioxa-12,13,17-triazatetracycl
o[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13,16-hexaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17N3O2/c1-11-3-4-13(7-12(11)2)19-15-10-21-16-
9-18-17(24-5-6-25-18)8-14(16)20(15)23-22-19/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LAXAKVLMHSPRAJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "331.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C"
},
{
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 { 6, 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 "331.132076794"
}
},
count {
heavy-atom 25,
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
}
}
}