PC-Compounds ::= {
{
id {
id cid 44545852
},
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
},
element {
cl,
o,
o,
o,
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
29,
30,
30,
31,
31,
32,
33
},
aid2 {
32,
13,
19,
25,
28,
9,
11,
13,
10,
12,
14,
24,
28,
53,
9,
10,
34,
35,
36,
37,
38,
39,
12,
40,
41,
42,
43,
15,
44,
45,
46,
16,
17,
18,
47,
21,
48,
19,
20,
27,
21,
49,
50,
23,
24,
30,
26,
28,
31,
26,
29,
51,
29,
52,
54,
32,
55,
33,
56,
33,
57
},
order {
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 23,
ltop 22,
lbottom 28,
right 26,
rtop 25,
rbottom 51,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 68588, 10, -4 },
{ 53967, 10, -4 },
{ 71279, 10, -4 },
{ 58432, 10, -4 },
{ 51206, 10, -4 },
{ 55443, 10, -4 },
{ 68159, 10, -4 },
{ 66948, 10, -4 },
{ 61153, 10, -4 },
{ 49024, 10, -4 },
{ 45808, 10, -4 },
{ 5946, 10, -3 },
{ 45964, 10, -4 },
{ 5136, 10, -3 },
{ 52388, 10, -4 },
{ 42231, 10, -4 },
{ 44288, 10, -4 },
{ 45316, 10, -4 },
{ 35159, 10, -4 },
{ 34131, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 51871, 10, -4 },
{ 5855, 10, -3 },
{ 37873, 10, -4 },
{ 61279, 10, -4 },
{ 41924, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 73992, 10, -4 },
{ 71506, 10, -4 },
{ 68942, 10, -4 },
{ 73115, 10, -4 },
{ 66433, 10, -4 },
{ 5916, 10, -3 },
{ 42857, 10, -4 },
{ 48273, 10, -4 },
{ 41465, 10, -4 },
{ 40528, 10, -4 },
{ 51244, 10, -4 },
{ 42714, 10, -4 },
{ 40684, 10, -4 },
{ 58048, 10, -4 },
{ 41594, 10, -4 },
{ 30137, 10, -4 },
{ 28471, 10, -4 },
{ 64616, 10, -4 },
{ 3181, 10, -3 },
{ 57369, 10, -4 },
{ 38815, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -38604, 10, -4 },
{ 18722, 10, -4 },
{ -13831, 10, -4 },
{ -48604, 10, -4 },
{ 32753, 10, -4 },
{ 54029, 10, -4 },
{ -56652, 10, -4 },
{ 47921, 10, -4 },
{ 37995, 10, -4 },
{ 55057, 10, -4 },
{ 36142, 10, -4 },
{ 45611, 10, -4 },
{ 22806, 10, -4 },
{ 62545, 10, -4 },
{ 16942, 10, -4 },
{ 6995, 10, -4 },
{ 21025, 10, -4 },
{ 1131, 10, -4 },
{ -8816, 10, -4 },
{ 5214, 10, -4 },
{ 15161, 10, -4 },
{ -43604, 10, -4 },
{ -40557, 10, -4 },
{ -53604, 10, -4 },
{ -23609, 10, -4 },
{ -31052, 10, -4 },
{ -15494, 10, -4 },
{ -48604, 10, -4 },
{ -24637, 10, -4 },
{ -38604, 10, -4 },
{ -58604, 10, -4 },
{ -43604, 10, -4 },
{ -53604, 10, -4 },
{ 4582, 10, -3 },
{ 5314, 10, -3 },
{ 32124, 10, -4 },
{ 38632, 10, -4 },
{ 58307, 10, -4 },
{ 60928, 10, -4 },
{ 35505, 10, -4 },
{ 29988, 10, -4 },
{ 50035, 10, -4 },
{ 42361, 10, -4 },
{ 65795, 10, -4 },
{ 67825, 10, -4 },
{ 59295, 10, -4 },
{ 4463, 10, -4 },
{ 27192, 10, -4 },
{ 1579, 10, -4 },
{ 17693, 10, -4 },
{ -29773, 10, -4 },
{ -14195, 10, -4 },
{ -62545, 10, -4 },
{ -30001, 10, -4 },
{ -32404, 10, -4 },
{ -64804, 10, -4 },
{ -56704, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
15,
15,
16,
17,
18,
19,
20,
22,
22,
24,
25,
27,
30,
31,
32
},
aid2 {
19,
25,
16,
17,
18,
21,
20,
27,
21,
24,
30,
31,
29,
29,
32,
33,
33
}
}
}
}
}
},
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 { 774, 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 4
},
{
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 1
},
{
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 3
},
{
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 '00000371E07B30000400000000000000000000000001624000003060
0000058000005801D000001E02100000000C0EC1982432C483C004408802A55250008208002527
000888010E6EC80C6632C5F79B963928E4D611C8E9879CDFF2EE00004220000200000000844000
040000000000000000'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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]-2-furyl]methylene]indolin-2-one"
},
{
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 "(3E)-5-chloro-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)-oxome
thyl]phenyl]-2-furanyl]methylidene]-1H-indol-2-one"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-ca
rbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]furan-2-yl]methylidene]-1H-indol-2-one"
},
{
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 "(3E)-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)car
bonyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]-2-furyl]methylene]oxindole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5
-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,1
4-16H,3,10-13H2,1H3,(H,28,31)/b22-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KGBPLKOPSFDBOX-CJLVFECKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "461.1506193"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H24ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5
)Cl)NC4=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)/C=C/4\C5=C(C=CC(
=C5)Cl)NC4=O"
},
{
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 { 658, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.1506193"
}
},
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
}
}
}