PC-Compounds ::= {
{
id {
id cid 69376833
},
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,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
17,
11,
12,
32,
13,
17,
35,
6,
14,
38,
11,
26,
25,
8,
10,
12,
11,
19,
10,
15,
17,
30,
31,
18,
20,
16,
18,
22,
23,
21,
25,
33,
24,
34,
21,
36,
37,
27,
39,
28,
40,
26,
41,
42,
43,
29,
44,
29,
45,
46
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 15,
lbottom 17,
right 10,
rtop 7,
rbottom 30,
parity any,
type planar
}
},
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 {
{ 59233, 10, -4 },
{ 26164, 10, -4 },
{ 67893, 10, -4 },
{ 103336, 10, -4 },
{ 2799, 10, -3 },
{ 109172, 10, -4 },
{ 41912, 10, -4 },
{ 40882, 10, -4 },
{ 50573, 10, -4 },
{ 50573, 10, -4 },
{ 31097, 10, -4 },
{ 32835, 10, -4 },
{ 76554, 10, -4 },
{ 93874, 10, -4 },
{ 41912, 10, -4 },
{ 93874, 10, -4 },
{ 59233, 10, -4 },
{ 85214, 10, -4 },
{ 4756, 10, -3 },
{ 76554, 10, -4 },
{ 85214, 10, -4 },
{ 33252, 10, -4 },
{ 41912, 10, -4 },
{ 44454, 10, -4 },
{ 103336, 10, -4 },
{ 34669, 10, -4 },
{ 24592, 10, -4 },
{ 33252, 10, -4 },
{ 24592, 10, -4 },
{ 55942, 10, -4 },
{ 31556, 10, -4 },
{ 2, 10, 0 },
{ 85214, 10, -4 },
{ 53627, 10, -4 },
{ 67893, 10, -4 },
{ 71184, 10, -4 },
{ 85214, 10, -4 },
{ 105262, 10, -4 },
{ 33252, 10, -4 },
{ 47282, 10, -4 },
{ 48594, 10, -4 },
{ 105262, 10, -4 },
{ 32743, 10, -4 },
{ 19223, 10, -4 },
{ 33252, 10, -4 },
{ 19223, 10, -4 }
},
y {
{ 26949, 10, -4 },
{ -637, 10, -3 },
{ 11949, 10, -4 },
{ 13902, 10, -4 },
{ -24506, 10, -4 },
{ 21949, 10, -4 },
{ -3051, 10, -4 },
{ -12938, 10, -4 },
{ 11949, 10, -4 },
{ 1949, 10, -4 },
{ -15001, 10, -4 },
{ 1, 10, -1 },
{ 16949, 10, -4 },
{ 16949, 10, -4 },
{ 16949, 10, -4 },
{ 26949, 10, -4 },
{ 16949, 10, -4 },
{ 11949, 10, -4 },
{ -20381, 10, -4 },
{ 26949, 10, -4 },
{ 31949, 10, -4 },
{ 11949, 10, -4 },
{ 26949, 10, -4 },
{ -29887, 10, -4 },
{ 29996, 10, -4 },
{ -31949, 10, -4 },
{ 16949, 10, -4 },
{ 31949, 10, -4 },
{ 26949, 10, -4 },
{ -1151, 10, -4 },
{ 7067, 10, -4 },
{ -5701, 10, -4 },
{ 5749, 10, -4 },
{ -19103, 10, -4 },
{ 5749, 10, -4 },
{ 30049, 10, -4 },
{ 38149, 10, -4 },
{ 8008, 10, -4 },
{ 5749, 10, -4 },
{ 30049, 10, -4 },
{ -34501, 10, -4 },
{ 35889, 10, -4 },
{ -37842, 10, -4 },
{ 13849, 10, -4 },
{ 38149, 10, -4 },
{ 30049, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
13,
13,
14,
14,
15,
15,
16,
16,
19,
20,
22,
23,
24,
27,
28
},
aid2 {
11,
12,
6,
14,
11,
26,
25,
8,
12,
11,
19,
10,
18,
20,
16,
18,
22,
23,
21,
25,
24,
21,
27,
28,
26,
29,
29
}
}
}
}
}
},
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 { 616, 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 3
},
{
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 3
},
{
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 4
},
{
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 '00000371E07BA000000000000000000000000000000162C000003C60
8000000000005801FE00001E00180000000C08C19F043DF0FEEB9000AA0337777400928429B182
A019F9A13864D88828F2C0DDD184A408689C02C8C9A71888808E88000000040200001000000008
040000000000000000'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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3
-yl)prop-2-enamide"
},
{
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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3
-yl)-2-propenamide"
},
{
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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-py
rrolo[2,3-b]pyridin-3-yl)prop-2-enamide"
},
{
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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3
-yl)prop-2-enamide"
},
{
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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3
-yl)prop-2-enamide"
},
{
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 "N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3
-yl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H17N5O/c29-23(27-18-9-8-16-14-26-28-21(16)12-1
8)20(15-5-2-1-3-6-15)11-17-13-25-22-19(17)7-4-10-24-22/h1-14H,(H,24,25)(H,26,2
8)(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SLVCVECECSPEKK-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 { 38, 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 "379.14331018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H17N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.4"
},
{
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)C(=CC2=CNC3=C2C=CC=N3)C(=O)NC4=CC5=C(C=C4)C=N
N5"
},
{
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)C(=CC2=CNC3=C2C=CC=N3)C(=O)NC4=CC5=C(C=C4)C=N
N5"
},
{
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 { 865, 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 "379.14331018"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}