PC-Compounds ::= {
{
id {
id cid 25182616
},
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,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
f,
o,
o,
o,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
29,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
38,
39,
39,
39
},
aid2 {
35,
21,
29,
19,
37,
14,
16,
19,
20,
23,
48,
22,
24,
25,
23,
28,
23,
27,
27,
31,
59,
28,
32,
60,
37,
39,
65,
14,
15,
40,
41,
42,
43,
16,
18,
17,
20,
44,
21,
45,
22,
21,
46,
47,
49,
50,
51,
52,
53,
54,
27,
28,
30,
55,
56,
57,
31,
58,
61,
33,
34,
35,
37,
36,
62,
38,
38,
63,
64,
66,
67,
68
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 68957, 10, -4 },
{ 86278, 10, -4 },
{ 40035, 10, -4 },
{ 94938, 10, -4 },
{ 52927, 10, -4 },
{ 68957, 10, -4 },
{ 26678, 10, -4 },
{ 77618, 10, -4 },
{ 86278, 10, -4 },
{ 1044, 10, -2 },
{ 86278, 10, -4 },
{ 86278, 10, -4 },
{ 66865, 10, -4 },
{ 56978, 10, -4 },
{ 68957, 10, -4 },
{ 60297, 10, -4 },
{ 60297, 10, -4 },
{ 77618, 10, -4 },
{ 43142, 10, -4 },
{ 68957, 10, -4 },
{ 77618, 10, -4 },
{ 36464, 10, -4 },
{ 77618, 10, -4 },
{ 2, 10, 0 },
{ 23572, 10, -4 },
{ 94938, 10, -4 },
{ 94938, 10, -4 },
{ 86278, 10, -4 },
{ 94938, 10, -4 },
{ 1044, 10, -2 },
{ 110236, 10, -4 },
{ 77618, 10, -4 },
{ 77618, 10, -4 },
{ 68957, 10, -4 },
{ 68957, 10, -4 },
{ 60297, 10, -4 },
{ 86278, 10, -4 },
{ 60297, 10, -4 },
{ 77618, 10, -4 },
{ 66856, 10, -4 },
{ 7303, 10, -3 },
{ 51082, 10, -4 },
{ 58265, 10, -4 },
{ 54928, 10, -4 },
{ 82987, 10, -4 },
{ 34151, 10, -4 },
{ 41727, 10, -4 },
{ 63588, 10, -4 },
{ 15385, 10, -4 },
{ 15859, 10, -4 },
{ 24615, 10, -4 },
{ 29465, 10, -4 },
{ 21646, 10, -4 },
{ 17679, 10, -4 },
{ 91838, 10, -4 },
{ 100308, 10, -4 },
{ 98038, 10, -4 },
{ 106326, 10, -4 },
{ 106326, 10, -4 },
{ 91647, 10, -4 },
{ 116436, 10, -4 },
{ 68957, 10, -4 },
{ 54928, 10, -4 },
{ 54928, 10, -4 },
{ 91647, 10, -4 },
{ 80718, 10, -4 },
{ 72248, 10, -4 },
{ 74518, 10, -4 }
},
y {
{ 48716, 10, -4 },
{ -21284, 10, -4 },
{ -31387, 10, -4 },
{ 33716, 10, -4 },
{ -42955, 10, -4 },
{ -11284, 10, -4 },
{ -46273, 10, -4 },
{ 3716, 10, -4 },
{ -11284, 10, -4 },
{ -9331, 10, -4 },
{ 18716, 10, -4 },
{ 48716, 10, -4 },
{ -51002, 10, -4 },
{ -52032, 10, -4 },
{ -41284, 10, -4 },
{ -36284, 10, -4 },
{ -26284, 10, -4 },
{ -36284, 10, -4 },
{ -40892, 10, -4 },
{ -21284, 10, -4 },
{ -26284, 10, -4 },
{ -48335, 10, -4 },
{ -6284, 10, -4 },
{ -53716, 10, -4 },
{ -36768, 10, -4 },
{ 3716, 10, -4 },
{ -6284, 10, -4 },
{ 8716, 10, -4 },
{ -26284, 10, -4 },
{ 6764, 10, -4 },
{ -1284, 10, -4 },
{ 23716, 10, -4 },
{ 33716, 10, -4 },
{ 18716, 10, -4 },
{ 38716, 10, -4 },
{ 23716, 10, -4 },
{ 38716, 10, -4 },
{ 33716, 10, -4 },
{ 53716, 10, -4 },
{ -57202, 10, -4 },
{ -51662, 10, -4 },
{ -5395, 10, -3 },
{ -58097, 10, -4 },
{ -23184, 10, -4 },
{ -39384, 10, -4 },
{ -54088, 10, -4 },
{ -51612, 10, -4 },
{ -8184, 10, -4 },
{ -49576, 10, -4 },
{ -58331, 10, -4 },
{ -57857, 10, -4 },
{ -34842, 10, -4 },
{ -30875, 10, -4 },
{ -38694, 10, -4 },
{ -31653, 10, -4 },
{ -29384, 10, -4 },
{ -20914, 10, -4 },
{ 12657, 10, -4 },
{ -15224, 10, -4 },
{ 21816, 10, -4 },
{ -1284, 10, -4 },
{ 12516, 10, -4 },
{ 20616, 10, -4 },
{ 36816, 10, -4 },
{ 51816, 10, -4 },
{ 59086, 10, -4 },
{ 56816, 10, -4 },
{ 48347, 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,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
15,
15,
16,
17,
18,
20,
26,
26,
26,
30,
32,
32,
33,
34,
35,
36
},
aid2 {
23,
28,
23,
27,
27,
31,
16,
18,
17,
20,
21,
21,
27,
28,
30,
31,
33,
34,
35,
36,
38,
38
}
}
}
}
}
},
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 { 867, 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 9
},
{
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 4
},
{
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 8
},
{
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 '00000371E07BF100000000000000000000000000000162C000003C60
8000000000005801FC00001F00100000000C0CC19B0E3FF6DFC99400A80237777400828829B522
A009D9A1BF6CD88E6EFAC4FDFB9535A86CD613D8E967B8D8B28E08400100040210001080020008
042000000000000000'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 "2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl
]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide"
},
{
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 "2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dih
ydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl
benzamide"
},
{
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 "2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroi
ndol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide"
},
{
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 "2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroi
ndol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenza
mide"
},
{
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 "2-[[2-[[1-[2-(dimethylamino)ethanoyl]-5-methoxy-2,3-dihydr
oindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoranyl-N-methyl
-benzamide"
},
{
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 "2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl
]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-2
5-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)1
4-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HZTYDQRUAWIZRE-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 "532.23466498"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H29FN8O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "532.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=
C4)C(=O)CN(C)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=
C4)C(=O)CN(C)C)OC"
},
{
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 { 128, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "532.23466498"
}
},
count {
heavy-atom 39,
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
}
}
}