PC-Compounds ::= {
{
id {
id cid 4691858
},
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
},
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,
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,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
11,
12,
27,
31,
13,
20,
21,
12,
21,
13,
46,
7,
8,
9,
32,
10,
11,
12,
13,
18,
19,
14,
17,
15,
16,
22,
16,
33,
34,
23,
35,
24,
36,
25,
37,
27,
38,
39,
40,
26,
41,
26,
42,
28,
43,
28,
44,
45,
29,
47,
30,
48,
31,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 32,
parity any,
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
},
conformers {
{
x {
{ 2918, 10, -3 },
{ 56332, 10, -4 },
{ 55681, 10, -4 },
{ 3768, 10, -3 },
{ 64203, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 55161, 10, -4 },
{ 38001, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 55601, 10, -4 },
{ 29021, 10, -4 },
{ 2008, 10, -3 },
{ 2, 10, 0 },
{ 4752, 10, -3 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 64361, 10, -4 },
{ 4666, 10, -3 },
{ 28937, 10, -4 },
{ 47688, 10, -4 },
{ 72482, 10, -4 },
{ 63821, 10, -4 },
{ 38334, 10, -4 },
{ 64399, 10, -4 },
{ 72482, 10, -4 },
{ 72512, 10, -4 },
{ 69458, 10, -4 },
{ 59458, 10, -4 },
{ 5187, 10, -3 },
{ 14747, 10, -4 },
{ 14619, 10, -4 },
{ 52829, 10, -4 },
{ 63821, 10, -4 },
{ 49792, 10, -4 },
{ 66459, 10, -4 },
{ 7047, 10, -3 },
{ 46636, 10, -4 },
{ 23556, 10, -4 },
{ 53093, 10, -4 },
{ 77851, 10, -4 },
{ 63821, 10, -4 },
{ 38357, 10, -4 },
{ 69608, 10, -4 },
{ 77851, 10, -4 },
{ 78401, 10, -4 },
{ 73122, 10, -4 },
{ 55834, 10, -4 }
},
y {
{ 554, 10, -4 },
{ 36914, 10, -4 },
{ 16039, 10, -4 },
{ 15969, 10, -4 },
{ 523, 10, -4 },
{ -9446, 10, -4 },
{ -14446, 10, -4 },
{ 554, 10, -4 },
{ -14446, 10, -4 },
{ -24861, 10, -4 },
{ -9446, 10, -4 },
{ 5554, 10, -4 },
{ 5623, 10, -4 },
{ -30138, 10, -4 },
{ -14514, 10, -4 },
{ -2493, 10, -3 },
{ -30067, 10, -4 },
{ -9446, 10, -4 },
{ -24446, 10, -4 },
{ 21005, 10, -4 },
{ 21247, 10, -4 },
{ -40988, 10, -4 },
{ -40916, 10, -4 },
{ -14446, 10, -4 },
{ -29446, 10, -4 },
{ -46413, 10, -4 },
{ 31005, 10, -4 },
{ -24446, 10, -4 },
{ 36852, 10, -4 },
{ 46374, 10, -4 },
{ 46413, 10, -4 },
{ -6346, 10, -4 },
{ -11352, 10, -4 },
{ -28009, 10, -4 },
{ -26864, 10, -4 },
{ -3246, 10, -4 },
{ -27546, 10, -4 },
{ 15171, 10, -4 },
{ 22058, 10, -4 },
{ 27447, 10, -4 },
{ -44067, 10, -4 },
{ -43953, 10, -4 },
{ -11346, 10, -4 },
{ -35646, 10, -4 },
{ -52613, 10, -4 },
{ 3561, 10, -4 },
{ -27546, 10, -4 },
{ 34913, 10, -4 },
{ 51376, 10, -4 },
{ 51443, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
14,
14,
15,
17,
18,
19,
22,
23,
24,
25,
27,
29,
30
},
aid2 {
27,
31,
13,
21,
12,
21,
9,
10,
11,
12,
13,
18,
19,
14,
17,
15,
16,
22,
16,
23,
24,
25,
26,
26,
28,
28,
29,
30,
31
}
}
}
}
}
},
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 { 756, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B30000000000000000000000000000001200000003060
C1020000000000C1D400001E00100000000D04E198063106C3400440A802AA73E400820801A420
00098801AE0CD80E263284BD3B8F3928E4C01198A98798D1F20EA0000300001800004000060000
300000000000000000'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-(2-furylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[
8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine"
},
{
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-(2-furanylmethyl)-18-phenyl-11-oxa-13,15-diazatetracycl
o[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine"
},
{
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-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyc
lo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-he
ptaen-16-imine"
},
{
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-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyc
lo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine"
},
{
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-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyc
lo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine"
},
{
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-(2-furfuryl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.
8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-ylidene]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H19N3O2/c27-25-24-22(18-8-2-1-3-9-18)23-20-11-
5-4-7-17(20)12-13-21(23)31-26(24)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,2
7H,15H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YIGBSQVLQFJCDF-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 { 46, 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 "405.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CC6=
CC=CO6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CC6=
CC=CO6"
},
{
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 { 618, 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 "405.147726857"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}