PC-Compounds ::= {
{
id {
id cid 72201040
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
33,
59,
14,
20,
26,
29,
10,
12,
14,
11,
13,
15,
25,
29,
54,
10,
11,
35,
36,
37,
38,
39,
40,
13,
41,
42,
43,
44,
16,
45,
46,
47,
17,
18,
19,
48,
21,
49,
20,
22,
28,
22,
51,
50,
24,
27,
29,
25,
31,
32,
27,
30,
52,
30,
53,
55,
33,
56,
34,
57,
34,
58
},
order {
single,
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 24,
lbottom 29,
right 27,
rtop 26,
rbottom 52,
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 {
{ 29987, 10, -4 },
{ 0, 10, 0 },
{ 78576, 10, -4 },
{ 63954, 10, -4 },
{ 81266, 10, -4 },
{ 68419, 10, -4 },
{ 61194, 10, -4 },
{ 6543, 10, -3 },
{ 78146, 10, -4 },
{ 76935, 10, -4 },
{ 71141, 10, -4 },
{ 59011, 10, -4 },
{ 55796, 10, -4 },
{ 69447, 10, -4 },
{ 55952, 10, -4 },
{ 61347, 10, -4 },
{ 62375, 10, -4 },
{ 52219, 10, -4 },
{ 54275, 10, -4 },
{ 55303, 10, -4 },
{ 44118, 10, -4 },
{ 45146, 10, -4 },
{ 6543, 10, -3 },
{ 55968, 10, -4 },
{ 55968, 10, -4 },
{ 61858, 10, -4 },
{ 68537, 10, -4 },
{ 4786, 10, -3 },
{ 71266, 10, -4 },
{ 51911, 10, -4 },
{ 47308, 10, -4 },
{ 47308, 10, -4 },
{ 38648, 10, -4 },
{ 38648, 10, -4 },
{ 83979, 10, -4 },
{ 81493, 10, -4 },
{ 78929, 10, -4 },
{ 83102, 10, -4 },
{ 7642, 10, -3 },
{ 69147, 10, -4 },
{ 52844, 10, -4 },
{ 5826, 10, -3 },
{ 51452, 10, -4 },
{ 50516, 10, -4 },
{ 61231, 10, -4 },
{ 52701, 10, -4 },
{ 50672, 10, -4 },
{ 68035, 10, -4 },
{ 51581, 10, -4 },
{ 40124, 10, -4 },
{ 38459, 10, -4 },
{ 74604, 10, -4 },
{ 41798, 10, -4 },
{ 67356, 10, -4 },
{ 48802, 10, -4 },
{ 47308, 10, -4 },
{ 47308, 10, -4 },
{ 33278, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 262, 10, -2 },
{ 63816, 10, -4 },
{ 83527, 10, -4 },
{ 50973, 10, -4 },
{ 162, 10, -2 },
{ 97557, 10, -4 },
{ 118833, 10, -4 },
{ 8153, 10, -4 },
{ 112726, 10, -4 },
{ 102799, 10, -4 },
{ 119862, 10, -4 },
{ 100947, 10, -4 },
{ 110416, 10, -4 },
{ 8761, 10, -3 },
{ 127349, 10, -4 },
{ 81746, 10, -4 },
{ 71799, 10, -4 },
{ 85829, 10, -4 },
{ 65935, 10, -4 },
{ 55988, 10, -4 },
{ 79966, 10, -4 },
{ 70019, 10, -4 },
{ 24247, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 41196, 10, -4 },
{ 33752, 10, -4 },
{ 4931, 10, -3 },
{ 162, 10, -2 },
{ 40168, 10, -4 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 110624, 10, -4 },
{ 117945, 10, -4 },
{ 96928, 10, -4 },
{ 103437, 10, -4 },
{ 123112, 10, -4 },
{ 125732, 10, -4 },
{ 100309, 10, -4 },
{ 94792, 10, -4 },
{ 11484, 10, -3 },
{ 107165, 10, -4 },
{ 130599, 10, -4 },
{ 132629, 10, -4 },
{ 124099, 10, -4 },
{ 69268, 10, -4 },
{ 91997, 10, -4 },
{ 66383, 10, -4 },
{ 82497, 10, -4 },
{ 35031, 10, -4 },
{ 5061, 10, -3 },
{ 2259, 10, -4 },
{ 34804, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 63816, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
16,
16,
17,
18,
19,
20,
21,
24,
24,
25,
26,
28,
31,
32,
33
},
aid2 {
20,
26,
17,
18,
19,
21,
22,
28,
22,
25,
31,
32,
30,
30,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B30000600000000000000000000000001624000003060
0000058000005801D000001E02100000000C0EC1982432C483C004408802A55250008208002527
000888010E6EC80C6632C5F79B963928E4D611C8E9879CDFF2EE00004220000200000000844000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]-2-furyl]methylene]indolin-2-one;hydrochloride"
},
{
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 "(3E)-5-chloro-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)-oxome
thyl]phenyl]-2-furanyl]methylidene]-1H-indol-2-one;hydrochloride"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-ca
rbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride"
},
{
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 "(3E)-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)car
bonyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride"
},
{
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 "(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)
phenyl]-2-furyl]methylene]oxindole;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H24ClN3O3.ClH/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,
4-9,14-16H,3,10-13H2,1H3,(H,28,31);1H/b22-16+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YYIMMVXTWBIEAG-YHLMHSEJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.1272971"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25Cl2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5
)Cl)NC4=O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.Cl"
},
{
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 { 658, 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 "497.1272971"
}
},
count {
heavy-atom 34,
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 2,
tautomers -1
}
}
}