PC-Compounds ::= {
{
id {
id cid 72201039
},
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 {
cl,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
14,
15,
25,
27,
10,
11,
12,
16,
17,
46,
17,
24,
9,
20,
52,
25,
53,
13,
32,
33,
14,
34,
35,
15,
36,
37,
16,
38,
39,
40,
41,
42,
43,
44,
45,
18,
19,
47,
22,
25,
21,
23,
26,
48,
49,
24,
50,
27,
28,
51,
54,
55,
56,
29,
30,
57,
31,
58,
31,
59
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 8,
lbottom 21,
right 23,
rtop 27,
rbottom 28,
parity same,
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 {
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 4269, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 }
},
y {
{ -675, 10, -2 },
{ 625, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ 525, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 625, 10, -2 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 675, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -375, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ -575, 10, -2 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 4275, 10, -3 },
{ 4275, 10, -3 },
{ 68326, 10, -4 },
{ 61423, 10, -4 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 46674, 10, -4 },
{ 53577, 10, -4 },
{ 7225, 10, -3 },
{ 7225, 10, -3 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ 44, 10, -2 },
{ 206, 10, -2 },
{ -256, 10, -2 },
{ -94, 10, -2 },
{ -125, 10, -2 },
{ -63, 10, -2 },
{ -125, 10, -2 },
{ -394, 10, -2 },
{ -556, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
17,
18,
19,
22
},
aid2 {
17,
24,
18,
19,
22,
24
}
}
}
}
}
},
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 { 731, 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 7
},
{
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 3
},
{
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 '00000371E07BB0000400000000000000000000000000000000002C58
80000000000000018000001E02180000000C0EE19A063FB093EA1400A802B77774008280293502
221BF8A13864D88A2072C0DD91872108689002D8C9E61400000A00000000000000000000000000
000000000000000000'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
'-[(1Z)-1-(4-chloro-6-oxo-cyclohexa-2,4-dien-1-ylidene)propyl]-2-(3-morpholino
propylamino)pyridine-4-carbohydrazide"
},
{
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
'-[(1Z)-1-(4-chloro-6-oxo-1-cyclohexa-2,4-dienylidene)propyl]-2-[3-(4-morpholi
nyl)propylamino]-4-pyridinecarbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(1Z)-1-(4-chloro-6-oxocyclohexa-2,4
-dien-1-ylidene)propyl]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carbohydrazi
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1Z)-1-(4-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)propyl]-2-(3-morpholin-4
-ylpropylamino)pyridine-4-carbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1Z)-1-(4-chloranyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)propyl]-2-
(3-morpholin-4-ylpropylamino)pyridine-4-carbohydrazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(1Z)-1-(4-chloro-6-keto-cyclohexa-2,4-dien-1-ylidene)propyl]-2-(3-morpholin
opropylamino)isonicotinohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H28ClN5O3/c1-2-19(18-5-4-17(23)15-20(18)29)26-
27-22(30)16-6-8-25-21(14-16)24-7-3-9-28-10-12-31-13-11-28/h4-6,8,14-15,26H,2-3
,7,9-13H2,1H3,(H,24,25)(H,27,30)/b19-18-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DSGHDBWWBOPZQP-HNENSFHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "445.1880675"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H28ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=C1C=CC(=CC1=O)Cl)NNC(=O)C2=CC(=NC=C2)NCCCN3CCOCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C(=C/1\C=CC(=CC1=O)Cl)/NNC(=O)C2=CC(=NC=C2)NCCCN3CCOCC3"
},
{
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 { 956, 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 "445.1880675"
}
},
count {
heavy-atom 31,
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
}
}
}