PC-Compounds ::= {
{
id {
id cid 60376195
},
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,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
9,
12,
16,
25,
8,
10,
11,
16,
19,
42,
25,
26,
27,
8,
9,
28,
29,
30,
31,
13,
32,
12,
14,
16,
33,
34,
15,
35,
36,
37,
17,
38,
18,
39,
18,
40,
41,
20,
22,
21,
43,
23,
25,
24,
44,
24,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 13,
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 {
{ 49977, 10, -4 },
{ 35316, 10, -4 },
{ 46442, 10, -4 },
{ 49977, 10, -4 },
{ 47097, 10, -4 },
{ 29556, 10, -4 },
{ 35889, 10, -4 },
{ 40228, 10, -4 },
{ 40228, 10, -4 },
{ 57795, 10, -4 },
{ 52202, 10, -4 },
{ 57795, 10, -4 },
{ 33993, 10, -4 },
{ 66735, 10, -4 },
{ 66735, 10, -4 },
{ 44872, 10, -4 },
{ 75795, 10, -4 },
{ 75795, 10, -4 },
{ 39766, 10, -4 },
{ 41992, 10, -4 },
{ 34661, 10, -4 },
{ 30211, 10, -4 },
{ 25105, 10, -4 },
{ 2288, 10, -3 },
{ 36886, 10, -4 },
{ 31781, 10, -4 },
{ 2, 10, 0 },
{ 31042, 10, -4 },
{ 31042, 10, -4 },
{ 40228, 10, -4 },
{ 34183, 10, -4 },
{ 42275, 10, -4 },
{ 57915, 10, -4 },
{ 55566, 10, -4 },
{ 29145, 10, -4 },
{ 30127, 10, -4 },
{ 3884, 10, -3 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 81153, 10, -4 },
{ 81153, 10, -4 },
{ 53021, 10, -4 },
{ 47916, 10, -4 },
{ 28831, 10, -4 },
{ 2056, 10, -3 },
{ 16956, 10, -4 },
{ 37826, 10, -4 },
{ 33161, 10, -4 },
{ 25736, 10, -4 },
{ 18172, 10, -4 },
{ 14075, 10, -4 },
{ 21828, 10, -4 }
},
y {
{ -46415, 10, -4 },
{ -10342, 10, -4 },
{ 38405, 10, -4 },
{ -23945, 10, -4 },
{ 2355, 10, -4 },
{ 42259, 10, -4 },
{ -3518, 10, -3 },
{ -2617, 10, -3 },
{ -4419, 10, -3 },
{ -3018, 10, -3 },
{ -14196, 10, -4 },
{ -4018, 10, -3 },
{ -52008, 10, -4 },
{ -24834, 10, -4 },
{ -45527, 10, -4 },
{ -7394, 10, -4 },
{ -29972, 10, -4 },
{ -40388, 10, -4 },
{ 9157, 10, -4 },
{ 18906, 10, -4 },
{ 25708, 10, -4 },
{ 6209, 10, -4 },
{ 2276, 10, -3 },
{ 13011, 10, -4 },
{ 35457, 10, -4 },
{ 52008, 10, -4 },
{ 39311, 10, -4 },
{ -31314, 10, -4 },
{ -39046, 10, -4 },
{ -1997, 10, -3 },
{ -24791, 10, -4 },
{ -50042, 10, -4 },
{ -16604, 10, -4 },
{ -8988, 10, -4 },
{ -48142, 10, -4 },
{ -56856, 10, -4 },
{ -55874, 10, -4 },
{ -18634, 10, -4 },
{ -51726, 10, -4 },
{ -26851, 10, -4 },
{ -43509, 10, -4 },
{ 4183, 10, -4 },
{ 20734, 10, -4 },
{ 165, 10, -4 },
{ 26977, 10, -4 },
{ 11184, 10, -4 },
{ 50628, 10, -4 },
{ 58053, 10, -4 },
{ 53388, 10, -4 },
{ 45236, 10, -4 },
{ 37484, 10, -4 },
{ 33387, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
10,
12,
14,
15,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
13,
12,
14,
15,
17,
18,
18,
20,
22,
21,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 528, 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 4
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A
1008881D8864C8086032E095B1942108609600E8C9871C88008E00000040000001000000008000
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,N-dimethyl-3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiaz
epin-5-yl)acetyl]amino]benzamide"
},
{
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,N-dimethyl-3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiaz
epin-5-yl)-1-oxoethyl]amino]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)acetyl]amino]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiaz
epin-5-yl)acetyl]amino]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiaze
pin-5-yl)ethanoylamino]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiaz
epin-5-yl)acetyl]amino]benzamide"
},
{
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/c1-15-11-12-24(18-9-4-5-10-19(18)27-1
5)14-20(25)22-17-8-6-7-16(13-17)21(26)23(2)3/h4-10,13,15H,11-12,14H2,1-3H3,(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 "AYQAXAAITMEISF-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 { 35, 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 "CC1CCN(C2=CC=CC=C2S1)CC(=O)NC3=CC=CC(=C3)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCN(C2=CC=CC=C2S1)CC(=O)NC3=CC=CC(=C3)C(=O)N(C)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
}
}
}