PC-Compounds ::= {
{
id {
id cid 69814076
},
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
},
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,
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,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
29,
30,
31
},
aid2 {
14,
10,
12,
13,
11,
14,
38,
18,
28,
52,
6,
19,
55,
30,
23,
31,
28,
31,
10,
11,
32,
33,
34,
35,
36,
37,
39,
40,
41,
42,
43,
44,
15,
21,
22,
23,
24,
25,
19,
20,
30,
20,
26,
27,
45,
24,
46,
25,
47,
29,
48,
49,
27,
50,
51,
29,
53,
54,
56
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 168026, 10, -4 },
{ 173862, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 168026, 10, -4 },
{ 115263, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 63301, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 149904, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 135874, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 169952, 10, -4 },
{ 169952, 10, -4 },
{ 115263, 10, -4 }
},
y {
{ 2447, 10, -3 },
{ 947, 10, -3 },
{ 947, 10, -3 },
{ -53, 10, -3 },
{ -18577, 10, -4 },
{ -1053, 10, -3 },
{ -1553, 10, -3 },
{ -1553, 10, -3 },
{ 947, 10, -3 },
{ 1447, 10, -3 },
{ 1447, 10, -3 },
{ 1447, 10, -3 },
{ -53, 10, -3 },
{ 1447, 10, -3 },
{ 947, 10, -3 },
{ -53, 10, -3 },
{ -553, 10, -3 },
{ -553, 10, -3 },
{ -1553, 10, -3 },
{ -53, 10, -3 },
{ -53, 10, -3 },
{ 1447, 10, -3 },
{ -553, 10, -3 },
{ -553, 10, -3 },
{ 947, 10, -3 },
{ -1553, 10, -3 },
{ -2053, 10, -3 },
{ -553, 10, -3 },
{ -53, 10, -3 },
{ -2482, 10, -4 },
{ -2053, 10, -3 },
{ 4721, 10, -4 },
{ 4721, 10, -4 },
{ 1922, 10, -3 },
{ 1922, 10, -3 },
{ 1922, 10, -3 },
{ 1922, 10, -3 },
{ 327, 10, -3 },
{ 1984, 10, -3 },
{ 1757, 10, -3 },
{ 9101, 10, -4 },
{ -53, 10, -3 },
{ -673, 10, -3 },
{ -53, 10, -3 },
{ 567, 10, -3 },
{ -363, 10, -3 },
{ 2067, 10, -3 },
{ -1173, 10, -3 },
{ 1257, 10, -3 },
{ -1863, 10, -3 },
{ -2673, 10, -3 },
{ 567, 10, -3 },
{ 567, 10, -3 },
{ 3411, 10, -4 },
{ -2447, 10, -3 },
{ -2673, 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 {
5,
5,
6,
7,
7,
8,
8,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
21,
22,
23,
26,
28
},
aid2 {
6,
19,
30,
23,
31,
28,
31,
21,
22,
24,
25,
19,
20,
30,
20,
26,
27,
24,
25,
29,
27,
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 { 566, 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 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 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
8000000000005801FC00001E00180000000C08C19E043FF0F7EB1000AA03377774009284293582
A019F9A13864D88828F2C0DDD184A508689E02C8C9A71888C08E40008040000200008001008000
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-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyr
imidin-4-yl]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 "N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)-4-
pyrimidinyl]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 "N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol
-5-ylamino)pyrimidin-4-yl]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 "N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyr
imidin-4-yl]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 "N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyr
imidin-4-yl]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 "N-[3-(dimethylamino)propyl]-4-[6-(1H-indazol-5-ylamino)pyr
imidin-4-yl]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/C23H25N7O/c1-30(2)11-3-10-24-23(31)17-6-4-16(5-7-
17)21-13-22(26-15-25-21)28-19-8-9-20-18(12-19)14-27-29-20/h4-9,12-15H,3,10-11H
2,1-2H3,(H,24,31)(H,27,29)(H,25,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YFSLHYMBXQCCHS-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.21205845"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25N7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCNC(=O)C1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC4=C(C=C3)NN=
C4"
},
{
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 { 988, 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 "415.21205845"
}
},
count {
heavy-atom 31,
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
}
}
}