PC-Compounds ::= {
{
id {
id cid 70155272
},
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
},
element {
o,
o,
o,
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,
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
},
charge {
{
aid 3,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
25,
32,
27,
33,
10,
10,
12,
13,
17,
14,
15,
16,
16,
22,
23,
17,
26,
20,
26,
19,
30,
31,
14,
34,
35,
15,
36,
37,
38,
39,
40,
41,
19,
18,
20,
21,
42,
24,
25,
43,
28,
29,
44,
45,
46,
27,
47,
27,
48,
30,
49,
31,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 6,
lbottom 7,
right 19,
rtop 42,
rbottom 10,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45567, 10, -4 },
{ 62887, 10, -4 },
{ 63465, 10, -4 },
{ 63233, 10, -4 },
{ 7172, 10, -3 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 54285, 10, -4 },
{ 97872, 10, -4 },
{ 54747, 10, -4 },
{ 72067, 10, -4 },
{ 54632, 10, -4 },
{ 71951, 10, -4 },
{ 63118, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 544, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80437, 10, -4 },
{ 71604, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 89039, 10, -4 },
{ 80553, 10, -4 },
{ 97757, 10, -4 },
{ 8927, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 52694, 10, -4 },
{ 4863, 10, -3 },
{ 7816, 10, -3 },
{ 74254, 10, -4 },
{ 48539, 10, -4 },
{ 52444, 10, -4 },
{ 74004, 10, -4 },
{ 78069, 10, -4 },
{ 49067, 10, -4 },
{ 45981, 10, -4 },
{ 65404, 10, -4 },
{ 71532, 10, -4 },
{ 77804, 10, -4 },
{ 45981, 10, -4 },
{ 77998, 10, -4 },
{ 88967, 10, -4 },
{ 7522, 10, -3 },
{ 10309, 10, -3 },
{ 89342, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ 15171, 10, -4 },
{ 35171, 10, -4 },
{ -44971, 10, -4 },
{ -45171, 10, -4 },
{ 4825, 10, -4 },
{ -15173, 10, -4 },
{ -30272, 10, -4 },
{ 19963, 10, -4 },
{ 35518, 10, -4 },
{ -40072, 10, -4 },
{ -15574, 10, -4 },
{ -74, 10, -4 },
{ -274, 10, -4 },
{ -10074, 10, -4 },
{ -10274, 10, -4 },
{ -25173, 10, -4 },
{ 14825, 10, -4 },
{ 20171, 10, -4 },
{ -30072, 10, -4 },
{ 30171, 10, -4 },
{ 15171, 10, -4 },
{ -25373, 10, -4 },
{ -40272, 10, -4 },
{ 35171, 10, -4 },
{ 20171, 10, -4 },
{ 3038, 10, -3 },
{ 30171, 10, -4 },
{ -30473, 10, -4 },
{ -15374, 10, -4 },
{ -25573, 10, -4 },
{ -10474, 10, -4 },
{ 20171, 10, -4 },
{ 45171, 10, -4 },
{ 5776, 10, -4 },
{ -108, 10, -3 },
{ -1422, 10, -4 },
{ 5527, 10, -4 },
{ -8926, 10, -4 },
{ -15875, 10, -4 },
{ -16124, 10, -4 },
{ -9268, 10, -4 },
{ -2691, 10, -3 },
{ 8971, 10, -4 },
{ -402, 10, -2 },
{ -46471, 10, -4 },
{ -40344, 10, -4 },
{ 41371, 10, -4 },
{ 335, 10, -2 },
{ -36672, 10, -4 },
{ -12212, 10, -4 },
{ -28735, 10, -4 },
{ -4274, 10, -4 },
{ 25541, 10, -4 },
{ 23271, 10, -4 },
{ 14802, 10, -4 },
{ 45171, 10, -4 },
{ 51371, 10, -4 },
{ 45171, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
11,
17,
18,
18,
20,
21,
22,
22,
24,
25,
28,
29
},
aid2 {
17,
26,
20,
26,
30,
31,
18,
20,
21,
24,
25,
28,
29,
27,
27,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 676, 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 10
},
{
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 0
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C58
B1000000000000B1FC00001E00040000000C0CC19E063FF6F7185400A103366767008288293122
A009D8203EEC988D6EE2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400
048000000000000000'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-[(Z)-1-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-
2-nitro-vinyl]-N-methyl-pyridin-4-amine"
},
{
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-[(Z)-1-[4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinyl]-
2-nitroethenyl]-N-methyl-4-pyridinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-1-[4-(6,7-dimethoxyquinazolin-4-yl)pi
perazin-1-yl]-2-nitroethenyl]-N-methylpyridin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-1-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-
2-nitroethenyl]-N-methylpyridin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(Z)-1-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-
2-nitro-ethenyl]-N-methyl-pyridin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(Z)-1-[4-(6,7-dimethoxyquinazolin-4-yl)piperazino]-2-nitr
o-vinyl]-methyl-(4-pyridyl)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/C22H25N7O4/c1-26(16-4-6-23-7-5-16)21(14-29(30)31)
27-8-10-28(11-9-27)22-17-12-19(32-2)20(33-3)13-18(17)24-15-25-22/h4-7,12-15H,8
-11H2,1-3H3/b21-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MVOGWZYDRVNQJS-KGENOOAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "451.19680230"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1=CC=NC=C1)C(=C[N+](=O)[O-])N2CCN(CC2)C3=NC=NC4=CC(=C(
C=C43)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1=CC=NC=C1)/C(=C\[N+](=O)[O-])/N2CCN(CC2)C3=NC=NC4=CC(
=C(C=C43)OC)OC"
},
{
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 { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.19680230"
}
},
count {
heavy-atom 33,
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
}
}
}