PC-Compounds ::= {
{
id {
id cid 46374089
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
s,
f,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
21,
26,
34,
17,
25,
8,
9,
14,
16,
17,
58,
19,
22,
25,
10,
40,
41,
11,
42,
43,
12,
44,
45,
13,
46,
47,
13,
48,
49,
50,
51,
15,
52,
53,
16,
54,
55,
56,
57,
18,
20,
23,
20,
21,
59,
24,
27,
60,
61,
24,
62,
63,
26,
28,
29,
30,
31,
64,
32,
65,
33,
66,
35,
36,
34,
67,
34,
68,
37,
69,
38,
70,
39,
71,
39,
72,
73
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 26,
ltop 1,
lbottom 25,
right 28,
rtop 31,
rbottom 64,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 120118, 10, -4 },
{ 154759, 10, -4 },
{ 84856, 10, -4 },
{ 137439, 10, -4 },
{ 41497, 10, -4 },
{ 76138, 10, -4 },
{ 120118, 10, -4 },
{ 33256, 10, -4 },
{ 42206, 10, -4 },
{ 23689, 10, -4 },
{ 34849, 10, -4 },
{ 2, 10, 0 },
{ 24967, 10, -4 },
{ 50176, 10, -4 },
{ 58817, 10, -4 },
{ 67497, 10, -4 },
{ 84817, 10, -4 },
{ 93458, 10, -4 },
{ 111458, 10, -4 },
{ 102519, 10, -4 },
{ 111458, 10, -4 },
{ 120118, 10, -4 },
{ 93458, 10, -4 },
{ 102519, 10, -4 },
{ 128779, 10, -4 },
{ 128779, 10, -4 },
{ 128779, 10, -4 },
{ 137439, 10, -4 },
{ 128779, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 146099, 10, -4 },
{ 146099, 10, -4 },
{ 146099, 10, -4 },
{ 128779, 10, -4 },
{ 146099, 10, -4 },
{ 128779, 10, -4 },
{ 137439, 10, -4 },
{ 30177, 10, -4 },
{ 37817, 10, -4 },
{ 48137, 10, -4 },
{ 45285, 10, -4 },
{ 17562, 10, -4 },
{ 2325, 10, -3 },
{ 39958, 10, -4 },
{ 32562, 10, -4 },
{ 15439, 10, -4 },
{ 14891, 10, -4 },
{ 25406, 10, -4 },
{ 19035, 10, -4 },
{ 46209, 10, -4 },
{ 5418, 10, -3 },
{ 62784, 10, -4 },
{ 54814, 10, -4 },
{ 6353, 10, -3 },
{ 715, 10, -2 },
{ 76114, 10, -4 },
{ 10259, 10, -3 },
{ 114013, 10, -4 },
{ 117998, 10, -4 },
{ 88101, 10, -4 },
{ 10259, 10, -3 },
{ 142808, 10, -4 },
{ 123409, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 151468, 10, -4 },
{ 151468, 10, -4 },
{ 123409, 10, -4 },
{ 151468, 10, -4 },
{ 123409, 10, -4 },
{ 137439, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -4, 10, 0 },
{ -20241, 10, -4 },
{ -1, 10, 0 },
{ -5408, 10, -4 },
{ -5275, 10, -4 },
{ -1, 10, 0 },
{ -11073, 10, -4 },
{ 4566, 10, -4 },
{ -8163, 10, -4 },
{ 1134, 10, -3 },
{ 1132, 10, -4 },
{ 9811, 10, -4 },
{ -10375, 10, -4 },
{ -5342, 10, -4 },
{ -10308, 10, -4 },
{ -10241, 10, -4 },
{ -5208, 10, -4 },
{ -5, 10, -1 },
{ -10347, 10, -4 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 5208, 10, -4 },
{ 10347, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -16455, 10, -4 },
{ -15273, 10, -4 },
{ 2762, 10, -4 },
{ 9948, 10, -4 },
{ -911, 10, -3 },
{ -14347, 10, -4 },
{ 14852, 10, -4 },
{ 17102, 10, -4 },
{ 5331, 10, -4 },
{ -238, 10, -3 },
{ 15996, 10, -4 },
{ 11616, 10, -4 },
{ -1514, 10, -3 },
{ -15109, 10, -4 },
{ -577, 10, -4 },
{ -608, 10, -4 },
{ -15073, 10, -4 },
{ -15042, 10, -4 },
{ 925, 10, -4 },
{ -16546, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 8329, 10, -4 },
{ 16546, 10, -4 },
{ 69, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
21,
23,
27,
27,
29,
30,
31,
31,
32,
33,
35,
36,
37,
38
},
aid2 {
20,
23,
20,
21,
24,
24,
29,
30,
32,
33,
35,
36,
34,
34,
37,
38,
39,
39
}
}
}
}
}
},
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 { 831, 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 5
},
{
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 8
},
{
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 '00000371F07F31004000000000000000000000000000000000003C60
C1000580000000B15000001F04100000000C08C1D80C30C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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 "(2Z)-N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(4-fluorop
henyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[3-(1-azepanyl)propyl]-4-[(4-fluorophenyl)methyl]-3
-oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[3-(azepan-1-yl)propyl]-2-benzylidene
-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(4-fluorop
henyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[3-(azepan-1-yl)propyl]-4-[(4-fluorophenyl)methyl]-
3-oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[3-(azepan-1-yl)propyl]-2-benzal-4-(4-fluorobenzyl)
-3-keto-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H34FN3O2S/c33-27-14-11-25(12-15-27)23-36-28-22
-26(31(37)34-17-8-20-35-18-6-1-2-7-19-35)13-16-29(28)39-30(32(36)38)21-24-9-4-
3-5-10-24/h3-5,9-16,21-22H,1-2,6-8,17-20,23H2,(H,34,37)/b30-21-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MCXJXPMWORNTRY-OFWBYEQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "543.23557667"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H34FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "543.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3
CC5=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O
)N3CC5=CC=C(C=C5)F"
},
{
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 { 78, 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 "543.23557667"
}
},
count {
heavy-atom 39,
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
}
}
}