PC-Compounds ::= {
{
id {
id cid 60330102
},
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,
o,
o,
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,
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
},
charge {
{
aid 3,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31
},
aid2 {
18,
21,
9,
9,
10,
11,
13,
16,
19,
48,
16,
21,
18,
22,
49,
32,
12,
14,
33,
15,
34,
35,
17,
36,
37,
16,
38,
39,
40,
41,
42,
18,
43,
44,
45,
46,
47,
20,
23,
21,
24,
25,
28,
26,
50,
27,
51,
29,
31,
27,
52,
53,
30,
54,
32,
55,
32,
56,
57,
58,
59
},
order {
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 12,
bottom 14,
below 33,
parity any,
type tetrahedral
}
},
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 {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 4666, 10, -3 },
{ 95331, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 }
},
y {
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -35347, 10, -4 },
{ -14653, 10, -4 },
{ 15, 10, -1 },
{ -30208, 10, -4 },
{ -19792, 10, -4 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ -381, 10, -2 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -20826, 10, -4 },
{ -13923, 10, -4 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ -29631, 10, -4 },
{ -412, 10, -2 },
{ -31, 10, -2 },
{ -41546, 10, -4 },
{ -8454, 10, -4 },
{ -33329, 10, -4 },
{ -16671, 10, -4 },
{ 119, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 4631, 10, -4 },
{ 69, 10, -2 },
{ 15369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
10,
19,
19,
20,
20,
22,
22,
23,
24,
25,
26,
28,
29,
30
},
aid2 {
16,
19,
16,
21,
14,
20,
23,
21,
24,
25,
28,
26,
27,
29,
27,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 722, 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 5
},
{
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 2
},
{
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 8
},
{
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 '00000371E07BB8000000000000000000000000000000000000003060
80000000000000814000001E00140000000C28C1980433C083D04000A902277277008200012502
002988011864CA08603AC0DD91942188609400C8C9C71888008E00008040000200000001008000
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-(2-methyl-4-nitro-phenyl)-3-[(4-oxo-1H-quinazolin-2-yl)m
ethyl-sec-butyl-amino]propanamide"
},
{
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 "3-[butan-2-yl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-(
2-methyl-4-nitrophenyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[butan-2-yl-[(4-oxo-1H-quinazolin-2-yl)methyl]ami
no]-N-(2-methyl-4-nitrophenyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[butan-2-yl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-(
2-methyl-4-nitrophenyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[butan-2-yl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]
amino]-N-(2-methyl-4-nitro-phenyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(4-keto-1H-quinazolin-2-yl)methyl-sec-butyl-amino]-N-(2
-methyl-4-nitro-phenyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H27N5O4/c1-4-16(3)27(14-21-24-20-8-6-5-7-18(20
)23(30)26-21)12-11-22(29)25-19-10-9-17(28(31)32)13-15(19)2/h5-10,13,16H,4,11-1
2,14H2,1-3H3,(H,25,29)(H,24,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NZZUZFFPBMXLCQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "437.20630436"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H27N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)N(CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C)CC2=NC(=O)C3=
CC=CC=C3N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)N(CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C)CC2=NC(=O)C3=
CC=CC=C3N2"
},
{
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 { 12, 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 "437.20630436"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}