PC-Compounds ::= {
{
id {
id cid 3677189
},
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
},
element {
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,
c,
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,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32
},
aid2 {
12,
13,
19,
24,
10,
11,
14,
14,
15,
14,
16,
15,
17,
41,
15,
16,
16,
26,
46,
19,
25,
12,
33,
34,
13,
35,
36,
37,
38,
39,
40,
20,
21,
19,
22,
23,
22,
42,
23,
43,
44,
45,
25,
27,
28,
31,
47,
48,
29,
49,
30,
50,
30,
51,
52,
32,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 122619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 112619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 127619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 137619, 10, -4 },
{ 142619, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 95719, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 125719, 10, -4 },
{ 121793, 10, -4 },
{ 128695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 140719, 10, -4 },
{ 139519, 10, -4 },
{ 148819, 10, -4 }
},
y {
{ -30981, 10, -4 },
{ 29028, 10, -4 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 20981, 10, -4 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ 12933, 10, -4 },
{ -2232, 10, -3 },
{ -1366, 10, -3 },
{ -30981, 10, -4 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ 20981, 10, -4 },
{ 20981, 10, -4 },
{ 20981, 10, -4 },
{ 29641, 10, -4 },
{ 1232, 10, -3 },
{ 29641, 10, -4 },
{ 1232, 10, -3 },
{ 25981, 10, -4 },
{ 15981, 10, -4 },
{ -5, 10, -1 },
{ 30981, 10, -4 },
{ 10981, 10, -4 },
{ 25981, 10, -4 },
{ 15981, 10, -4 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ -26306, 10, -4 },
{ -18335, 10, -4 },
{ -7554, 10, -4 },
{ -1154, 10, -3 },
{ -37087, 10, -4 },
{ -33101, 10, -4 },
{ -18335, 10, -4 },
{ -26306, 10, -4 },
{ 2635, 10, -3 },
{ 3501, 10, -3 },
{ 6951, 10, -4 },
{ 3501, 10, -3 },
{ 6951, 10, -4 },
{ 903, 10, -3 },
{ -7121, 10, -4 },
{ -11106, 10, -4 },
{ 37181, 10, -4 },
{ 4781, 10, -4 },
{ 29081, 10, -4 },
{ 12881, 10, -4 },
{ 369, 10, -4 },
{ -1903, 10, -3 },
{ -1366, 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 {
2,
2,
4,
4,
5,
5,
7,
7,
9,
9,
17,
17,
18,
18,
20,
21,
24,
24,
25,
27,
28,
29
},
aid2 {
19,
24,
14,
15,
14,
16,
15,
16,
19,
25,
20,
21,
22,
23,
22,
23,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 597, 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 9
},
{
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 2
},
{
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 7
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C78
8100000000005801FC00001E00100000000C0CE19E0631D6B7C81440A803A57274048288292F62
A00998A1BF6CD88E2EB2C4BDBB8F3928ECD413D8E9A798D9239E08000000000010001000000000
002000000000000000'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 "N4-allyl-N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholino-1
,3,5-triazine-2,4-diamine"
},
{
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 "N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-morpholinyl)-N4-pr
op-2-enyl-1,3,5-triazine-2,4-diamine"
},
{
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-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-y
l-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine"
},
{
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-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-4-N-p
rop-2-enyl-1,3,5-triazine-2,4-diamine"
},
{
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 "N2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-morpholin-4-yl-N4-pro
p-2-enyl-1,3,5-triazine-2,4-diamine"
},
{
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 "allyl-[4-[4-(1,3-benzoxazol-2-yl)anilino]-6-morpholino-s-t
riazin-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H23N7O2/c1-2-11-24-21-27-22(29-23(28-21)30-12-
14-31-15-13-30)25-17-9-7-16(8-10-17)20-26-18-5-3-4-6-19(18)32-20/h2-10H,1,11-1
5H2,(H2,24,25,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LGJBTFOFTLOYMR-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 { 44, 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 "429.19132300"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCNC1=NC(=NC(=N1)N2CCOCC2)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CCNC1=NC(=NC(=N1)N2CCOCC2)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4"
},
{
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 { 101, 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 "429.19132300"
}
},
count {
heavy-atom 32,
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
}
}
}