PC-Compounds ::= {
{
id {
id cid 69238355
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
20,
27,
7,
9,
10,
8,
11,
39,
11,
19,
14,
19,
28,
31,
8,
33,
34,
35,
36,
13,
37,
38,
15,
16,
12,
14,
17,
40,
41,
42,
18,
21,
43,
22,
44,
20,
45,
23,
46,
25,
23,
24,
47,
24,
48,
49,
50,
26,
51,
28,
52,
53,
54,
55,
29,
30,
56,
32,
57,
32,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 19,
lbottom 51,
right 26,
rtop 52,
rbottom 28,
parity opposite,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 98622, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 58611, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 31963, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 107282, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 121312, 10, -4 }
},
y {
{ 12259, 10, -4 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 12153, 10, -4 },
{ 32847, 10, -4 },
{ 275, 10, -2 },
{ 17292, 10, -4 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 27708, 10, -4 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 17225, 10, -4 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -6, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 5954, 10, -4 },
{ 39046, 10, -4 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 30829, 10, -4 },
{ -537, 10, -2 },
{ 387, 10, -2 },
{ 213, 10, -2 },
{ 22606, 10, -4 },
{ 20304, 10, -4 },
{ 11844, 10, -4 },
{ 213, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 }
},
style {
annotation {
aromatic,
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,
10,
10,
11,
12,
12,
14,
15,
16,
17,
18,
20,
21,
22,
28,
29,
30,
31
},
aid2 {
11,
19,
14,
19,
28,
31,
15,
16,
12,
14,
17,
18,
21,
22,
20,
23,
23,
24,
24,
29,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 566, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BA0000000000000000000000000000000000000003C78
81000000000000B1FC00001E00100000000C0CC19F063FF6F7C81400A003366764008288293122
A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0100E00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]-N
'-phenyl-ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N
'-phenylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-ethyl-N-[6-methoxy-2-[(E)-2-p
yridin-2-ylethenyl]quinazolin-4-yl]-N'-phenylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N
'-phenylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N
'-phenyl-ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl-[2-[[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-
4-yl]amino]ethyl]-phenyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H27N5O/c1-3-31(21-10-5-4-6-11-21)18-17-28-26-2
3-19-22(32-2)13-14-24(23)29-25(30-26)15-12-20-9-7-8-16-27-20/h4-16,19H,3,17-18
H2,1-2H3,(H,28,29,30)/b15-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KEAZOYURSAQYDN-NTCAYCPXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 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 "425.22156050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H27N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)C=CC3=CC=CC=N3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)/C=C/C3=CC=CC=N3)C4=CC=CC=
C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 632, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.22156050"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}