PC-Compounds ::= {
{
id {
id cid 357194
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
element {
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
18,
19,
31,
34,
30,
12,
13,
19,
15,
20,
45,
22,
25,
51,
28,
30,
55,
10,
11,
13,
14,
11,
12,
39,
40,
41,
42,
43,
16,
15,
17,
18,
18,
44,
20,
21,
22,
46,
47,
48,
49,
23,
24,
50,
25,
26,
27,
28,
52,
29,
53,
29,
54,
31,
32,
33,
56,
34,
35,
36,
37,
57,
38,
58,
38,
59,
60
},
order {
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 12,
below 39,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 43958, 10, -4 },
{ 72881, 10, -4 },
{ 101474, 10, -4 },
{ 113526, 10, -4 },
{ 59989, 10, -4 },
{ 25836, 10, -4 },
{ 8634, 10, -3 },
{ 96577, 10, -4 },
{ 43958, 10, -4 },
{ 46051, 10, -4 },
{ 36583, 10, -4 },
{ 55938, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 25836, 10, -4 },
{ 43958, 10, -4 },
{ 69774, 10, -4 },
{ 2, 10, 0 },
{ 22729, 10, -4 },
{ 76452, 10, -4 },
{ 7436, 10, -3 },
{ 82948, 10, -4 },
{ 90391, 10, -4 },
{ 8501, 10, -3 },
{ 99896, 10, -4 },
{ 94515, 10, -4 },
{ 101958, 10, -4 },
{ 106083, 10, -4 },
{ 108145, 10, -4 },
{ 117223, 10, -4 },
{ 116192, 10, -4 },
{ 106407, 10, -4 },
{ 122871, 10, -4 },
{ 1033, 10, -2 },
{ 119764, 10, -4 },
{ 109979, 10, -4 },
{ 44773, 10, -4 },
{ 31688, 10, -4 },
{ 33687, 10, -4 },
{ 5465, 10, -3 },
{ 61834, 10, -4 },
{ 57988, 10, -4 },
{ 2391, 10, -3 },
{ 138, 10, -2 },
{ 16836, 10, -4 },
{ 20803, 10, -4 },
{ 28623, 10, -4 },
{ 68688, 10, -4 },
{ 8944, 10, -3 },
{ 80395, 10, -4 },
{ 104511, 10, -4 },
{ 107851, 10, -4 },
{ 91963, 10, -4 },
{ 122592, 10, -4 },
{ 128937, 10, -4 },
{ 97234, 10, -4 },
{ 123905, 10, -4 },
{ 108053, 10, -4 }
},
y {
{ 60147, 10, -4 },
{ 40044, 10, -4 },
{ -34569, 10, -4 },
{ -10735, 10, -4 },
{ 28476, 10, -4 },
{ 48195, 10, -4 },
{ 24126, 10, -4 },
{ -14307, 10, -4 },
{ 30147, 10, -4 },
{ 20429, 10, -4 },
{ 23475, 10, -4 },
{ 19399, 10, -4 },
{ 35147, 10, -4 },
{ 35147, 10, -4 },
{ 45147, 10, -4 },
{ 45147, 10, -4 },
{ 321, 10, -2 },
{ 50147, 10, -4 },
{ 30539, 10, -4 },
{ 40147, 10, -4 },
{ 22595, 10, -4 },
{ 23096, 10, -4 },
{ 13378, 10, -4 },
{ 837, 10, -3 },
{ 15048, 10, -4 },
{ -1415, 10, -4 },
{ 11942, 10, -4 },
{ -4522, 10, -4 },
{ 2157, 10, -4 },
{ -17414, 10, -4 },
{ -27198, 10, -4 },
{ -3125, 10, -3 },
{ -41137, 10, -4 },
{ -43199, 10, -4 },
{ -4858, 10, -3 },
{ -52704, 10, -4 },
{ -58085, 10, -4 },
{ -60147, 10, -4 },
{ 14362, 10, -4 },
{ 2728, 10, -3 },
{ 17993, 10, -4 },
{ 13334, 10, -4 },
{ 17481, 10, -4 },
{ 48247, 10, -4 },
{ 54088, 10, -4 },
{ 40147, 10, -4 },
{ 24521, 10, -4 },
{ 16702, 10, -4 },
{ 20669, 10, -4 },
{ 10875, 10, -4 },
{ 29496, 10, -4 },
{ -5556, 10, -4 },
{ 16082, 10, -4 },
{ 231, 10, -4 },
{ -18448, 10, -4 },
{ -2815, 10, -3 },
{ -47301, 10, -4 },
{ -53983, 10, -4 },
{ -627, 10, -2 },
{ -6604, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
7,
9,
10,
14,
14,
17,
22,
23,
24,
24,
25,
26,
27,
28,
31,
32,
33,
33,
34,
35,
36,
37
},
aid2 {
31,
34,
15,
20,
22,
25,
11,
11,
15,
17,
20,
23,
24,
25,
26,
27,
28,
29,
29,
32,
33,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 109, 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 3
},
{
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 '00000371E07BB800000000000000000000001800000162C589003C60
8100000000005881FE00001E00100000000F0CC19E043EC6F3C99440A803B57754028288203722
2008D9A1FE6CD80E66F2C4B5BF973928E4D611D8E9C798DFE2FF80008040000A00000001008000
140000000000000000'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 "N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6
]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]benzofuran-2-carboxamide"
},
{
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 "N-[2-[(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,
6]trideca-2(6),3,8-trien-10-yl)-oxomethyl]-1H-indol-5-yl]-2-benzofurancarboxam
ide"
},
{
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 "N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-i
ndol-5-yl]-1-benzofuran-2-carboxamide"
},
{
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 "N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6
]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide"
},
{
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 "N-[2-[(3-methyl-7-oxidanylidene-5,10-diazatetracyclo[7.4.0
.01,12.02,6]trideca-2(6),3,8-trien-10-yl)carbonyl]-1H-indol-5-yl]-1-benzofuran
-2-carboxamide"
},
{
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 "N-[2-(7-keto-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,
6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]coumarilamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27
)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-
5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BYRVKDUQDLJUBX-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 { 44, 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 "502.16410520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H22N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "502.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(
=O)C7=CC8=CC=CC=C8O7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(
=O)C7=CC8=CC=CC=C8O7"
},
{
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 { 111, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "502.16410520"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}