PC-Compounds ::= {
{
id {
id cid 3597028
},
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,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
17,
19,
22,
33,
37,
32,
38,
39,
13,
22,
41,
9,
14,
19,
44,
11,
17,
47,
28,
39,
62,
63,
14,
17,
40,
15,
16,
18,
19,
20,
21,
42,
23,
43,
23,
45,
24,
46,
25,
26,
30,
48,
31,
49,
28,
29,
34,
50,
32,
51,
35,
52,
35,
53,
33,
36,
36,
54,
56,
55,
39,
57,
58,
59,
60,
61
},
order {
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 17,
below 40,
parity any,
type tetrahedral
},
planar {
left 11,
ltop -1,
lbottom 10,
right 28,
rtop 27,
rbottom 50,
parity any,
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,
60,
61,
62,
63
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71682, 10, -4 },
{ 89282, 10, -4 },
{ 71682, 10, -4 },
{ 62622, 10, -4 },
{ 106603, 10, -4 },
{ 62622, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 97942, 10, -4 },
{ 71754, 10, -4 },
{ 71754, 10, -4 },
{ 103312, 10, -4 },
{ 57264, 10, -4 },
{ 57264, 10, -4 },
{ 85991, 10, -4 },
{ 109893, 10, -4 },
{ 123923, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 137953, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 137953, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 1905, 10, -3 },
{ 5905, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ -1095, 10, -3 },
{ -4095, 10, -3 },
{ 1405, 10, -3 },
{ 3405, 10, -3 },
{ 4405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -5595, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ 4405, 10, -3 },
{ 1405, 10, -3 },
{ 28703, 10, -4 },
{ 4905, 10, -3 },
{ 49397, 10, -4 },
{ 33842, 10, -4 },
{ 1905, 10, -3 },
{ 44258, 10, -4 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ -3095, 10, -3 },
{ -4095, 10, -3 },
{ -1595, 10, -3 },
{ -4595, 10, -3 },
{ 2215, 10, -3 },
{ 785, 10, -3 },
{ 22504, 10, -4 },
{ 55596, 10, -4 },
{ 4715, 10, -3 },
{ 30721, 10, -4 },
{ 47379, 10, -4 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 2525, 10, -3 },
{ -1405, 10, -3 },
{ -475, 10, -3 },
{ -715, 10, -3 },
{ 1715, 10, -3 },
{ -2905, 10, -3 },
{ -3715, 10, -3 },
{ 95, 10, -3 },
{ -46776, 10, -4 },
{ -39873, 10, -4 },
{ -10581, 10, -4 },
{ -1905, 10, -3 },
{ -21319, 10, -4 },
{ -5905, 10, -3 },
{ -5905, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
crossed,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
13,
14,
15,
15,
16,
16,
18,
20,
21,
24,
24,
25,
26,
27,
27,
29,
30,
31,
32,
33,
34
},
aid2 {
9,
14,
19,
28,
17,
15,
16,
18,
19,
20,
21,
23,
23,
25,
26,
30,
31,
29,
34,
32,
35,
35,
33,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 964, 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 "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
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 "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000000000000003060
C1000000000000815000001E00180000000C2CE19806320682E20400A803317310029208002420
001A8881FE8CD80F66B284B53F97392AE4DE118AA98798C9909EA0000100001040004000020000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-[[4-(2-amino-2-oxo-ethoxy)-3-methoxy-phenyl]methyl
ene]hydrazino]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylid
ene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]m
ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylid
ene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-[[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-methoxy-ph
enyl]methylidene]hydrazinyl]-2-oxidanylidene-1-(4-oxidanylidene-3H-phthalazin-
1-yl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[N
'-[4-(2-amino-2-keto-ethoxy)-3-methoxy-benzylidene]hydrazino]-2-keto-1-(4-keto
-3H-phthalazin-1-yl)ethyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H24N6O6/c1-38-21-13-16(11-12-20(21)39-15-22(28
)34)14-29-32-27(37)24(30-25(35)17-7-3-2-4-8-17)23-18-9-5-6-10-19(18)26(36)33-3
1-23/h2-14,24H,15H2,1H3,(H2,28,34)(H,30,35)(H,32,37)(H,33,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "INOISMCMRCHNMQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "528.17573251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H24N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)C=NNC(=O)C(C2=NNC(=O)C3=CC=CC=C32)NC(=O)C4
=CC=CC=C4)OCC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)C=NNC(=O)C(C2=NNC(=O)C3=CC=CC=C32)NC(=O)C4
=CC=CC=C4)OCC(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 174, 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 "528.17573251"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}