PC-Compounds ::= {
{
id {
id cid 60346744
},
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
},
element {
s,
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
13,
14,
14,
14,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
13,
14,
12,
18,
7,
11,
12,
9,
18,
35,
21,
26,
27,
10,
28,
29,
12,
15,
16,
13,
15,
19,
20,
22,
30,
31,
17,
18,
23,
32,
33,
17,
34,
36,
24,
37,
25,
38,
24,
25,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 18,
bottom 23,
below 32,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 11598, 10, -3 },
{ 80718, 10, -4 },
{ 133301, 10, -4 },
{ 72, 10, -1 },
{ 11598, 10, -3 },
{ 28641, 10, -4 },
{ 63359, 10, -4 },
{ 8932, 10, -3 },
{ 10732, 10, -3 },
{ 54679, 10, -4 },
{ 71961, 10, -4 },
{ 80679, 10, -4 },
{ 10732, 10, -3 },
{ 124641, 10, -4 },
{ 98381, 10, -4 },
{ 8932, 10, -3 },
{ 98381, 10, -4 },
{ 124641, 10, -4 },
{ 46038, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63282, 10, -4 },
{ 133301, 10, -4 },
{ 37359, 10, -4 },
{ 45961, 10, -4 },
{ 2, 10, 0 },
{ 28602, 10, -4 },
{ 59392, 10, -4 },
{ 67362, 10, -4 },
{ 78071, 10, -4 },
{ 74059, 10, -4 },
{ 124641, 10, -4 },
{ 98452, 10, -4 },
{ 83963, 10, -4 },
{ 11598, 10, -3 },
{ 98452, 10, -4 },
{ 46062, 10, -4 },
{ 59998, 10, -4 },
{ 66361, 10, -4 },
{ 579, 10, -2 },
{ 60202, 10, -4 },
{ 136401, 10, -4 },
{ 13867, 10, -3 },
{ 130201, 10, -4 },
{ 32002, 10, -4 },
{ 45937, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 34802, 10, -4 },
{ 28578, 10, -4 },
{ 22402, 10, -4 }
},
y {
{ 10342, 10, -4 },
{ -199, 10, -2 },
{ -9658, 10, -4 },
{ -4933, 10, -4 },
{ -9658, 10, -4 },
{ 99, 10, -2 },
{ -9967, 10, -4 },
{ -4866, 10, -4 },
{ -4658, 10, -4 },
{ -5, 10, -1 },
{ 5067, 10, -4 },
{ -99, 10, -2 },
{ 5342, 10, -4 },
{ 5342, 10, -4 },
{ -10005, 10, -4 },
{ 555, 10, -3 },
{ 10688, 10, -4 },
{ -4658, 10, -4 },
{ -10033, 10, -4 },
{ 5, 10, -1 },
{ 4933, 10, -4 },
{ 10033, 10, -4 },
{ 10342, 10, -4 },
{ -5067, 10, -4 },
{ 9967, 10, -4 },
{ 4866, 10, -4 },
{ 199, 10, -2 },
{ -14731, 10, -4 },
{ -14701, 10, -4 },
{ 4014, 10, -4 },
{ 10901, 10, -4 },
{ 11542, 10, -4 },
{ -16204, 10, -4 },
{ 8671, 10, -4 },
{ -15858, 10, -4 },
{ 16888, 10, -4 },
{ -16233, 10, -4 },
{ 8121, 10, -4 },
{ 15415, 10, -4 },
{ 13113, 10, -4 },
{ 4652, 10, -4 },
{ 4972, 10, -4 },
{ 13442, 10, -4 },
{ 15711, 10, -4 },
{ -8187, 10, -4 },
{ 16166, 10, -4 },
{ 10224, 10, -4 },
{ 1746, 10, -4 },
{ -491, 10, -4 },
{ 19924, 10, -4 },
{ 261, 10, -2 },
{ 19876, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
13,
14,
16,
19,
20,
21,
21
},
aid2 {
15,
16,
13,
15,
19,
20,
17,
23,
17,
24,
25,
24,
25
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 534, 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 4
},
{
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 1
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
80000000000000B14000001E04100000000C08C5D804B2C183C00008880225525000820000250A
1008881D0864C8082032E09591842108609600E8C9871C88008E18000040000001003000008000
000200000000000000'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-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo
-4H-1,4-benzothiazine-6-carboxamide"
},
{
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-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo
-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-
2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo
-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxi
danylidene-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-(dimethylamino)benzyl]-N-ethyl-3-keto-2-methyl-4H-1,4
-benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H25N3O2S/c1-5-24(13-15-6-9-17(10-7-15)23(3)4)2
1(26)16-8-11-19-18(12-16)22-20(25)14(2)27-19/h6-12,14H,5,13H2,1-4H3,(H,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPVZUCYTZKRUEY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "383.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC1=CC=C(C=C1)N(C)C)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC1=CC=C(C=C1)N(C)C)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3)C"
},
{
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 { 78, 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 "383.16674822"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}