PC-Compounds ::= {
{
id {
id cid 25218593
},
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
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
25,
25,
25,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
36,
9,
10,
13,
21,
24,
57,
24,
26,
24,
27,
26,
29,
59,
27,
30,
60,
36,
66,
67,
11,
37,
38,
12,
39,
40,
14,
15,
14,
41,
42,
16,
43,
44,
45,
17,
18,
19,
46,
47,
20,
48,
22,
49,
50,
51,
52,
21,
23,
22,
53,
54,
55,
56,
26,
27,
28,
29,
58,
61,
31,
32,
33,
36,
34,
62,
35,
63,
35,
64,
65
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 81424, 10, -4 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 6001, 10, -3 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 40611, 10, -4 },
{ 8335, 10, -3 },
{ 8335, 10, -3 },
{ 68671, 10, -4 },
{ 9346, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 }
},
y {
{ 5095, 10, -3 },
{ -4905, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ 7903, 10, -4 },
{ 3595, 10, -3 },
{ 6595, 10, -3 },
{ -3905, 10, -3 },
{ -5405, 10, -3 },
{ -3405, 10, -3 },
{ -4905, 10, -3 },
{ -5405, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ -6405, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -6905, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 1095, 10, -3 },
{ 2595, 10, -3 },
{ 23997, 10, -4 },
{ 1595, 10, -3 },
{ 4095, 10, -3 },
{ 5095, 10, -3 },
{ 3595, 10, -3 },
{ 5595, 10, -3 },
{ 4095, 10, -3 },
{ 5095, 10, -3 },
{ 5595, 10, -3 },
{ -33224, 10, -4 },
{ -40127, 10, -4 },
{ -588, 10, -2 },
{ -588, 10, -2 },
{ -54876, 10, -4 },
{ -47973, 10, -4 },
{ -48224, 10, -4 },
{ -55127, 10, -4 },
{ -3595, 10, -3 },
{ -69876, 10, -4 },
{ -62973, 10, -4 },
{ -2215, 10, -3 },
{ -2215, 10, -3 },
{ -63681, 10, -4 },
{ -7215, 10, -3 },
{ -74419, 10, -4 },
{ -595, 10, -3 },
{ 1319, 10, -4 },
{ -95, 10, -3 },
{ -9419, 10, -4 },
{ 905, 10, -3 },
{ 29891, 10, -4 },
{ 2009, 10, -4 },
{ 3905, 10, -3 },
{ 1595, 10, -3 },
{ 2975, 10, -3 },
{ 6215, 10, -3 },
{ 3785, 10, -3 },
{ 5405, 10, -3 },
{ 6905, 10, -3 },
{ 6905, 10, -3 }
},
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 {
4,
4,
5,
5,
6,
6,
15,
15,
17,
18,
20,
21,
25,
25,
25,
28,
30,
30,
31,
32,
33,
34
},
aid2 {
24,
26,
24,
27,
26,
29,
17,
18,
20,
22,
21,
22,
26,
27,
28,
29,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 775, 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 6
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C60
8100000000005801FC00001E00100000000C08C19B043FF0DFC99000A80237777400828029B502
A009D9A13864D88828FAC0DDD1842588689002C8C9E71888C08E08000200000200001000040000
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 "2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)an
ilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)an
ilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-
5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide"
},
{
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-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)an
ilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide"
},
{
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-[[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)p
henyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)an
ilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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/C28H31N7O/c1-3-14-35-15-6-7-20(17-35)19-10-11-23(
18(2)16-19)32-28-33-26-22(12-13-30-26)27(34-28)31-24-9-5-4-8-21(24)25(29)36/h4
-5,7-13,16H,3,6,14-15,17H2,1-2H3,(H2,29,36)(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 "MCHOTIIDAJHLED-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 { 53, 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 "481.25900864"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H31N7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "481.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCC=C(C1)C2=CC(=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=CC=C
C=C5C(=O)N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCC=C(C1)C2=CC(=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=CC=C
C=C5C(=O)N)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 112, 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 "481.25900864"
}
},
count {
heavy-atom 36,
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
}
}
}