PC-Compounds ::= {
{
id {
id cid 56542750
},
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
},
element {
s,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
16,
19,
13,
14,
7,
8,
9,
6,
11,
12,
16,
20,
7,
10,
28,
29,
30,
13,
31,
32,
14,
33,
34,
35,
36,
37,
15,
38,
39,
16,
40,
41,
42,
43,
44,
45,
17,
18,
21,
46,
22,
47,
20,
24,
25,
23,
48,
23,
49,
50,
26,
51,
27,
52,
27,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 10,
below 28,
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,
53,
54
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74519, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 98695, 10, -4 },
{ 91793, 10, -4 },
{ 77249, 10, -4 },
{ 85719, 10, -4 },
{ 87988, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 80719, 10, -4 },
{ 56419, 10, -4 },
{ 88819, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 24698, 10, -4 },
{ 16651, 10, -4 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 8603, 10, -4 },
{ 799, 10, -3 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 25311, 10, -4 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 25311, 10, -4 },
{ -933, 10, -3 },
{ 16651, 10, -4 },
{ -933, 10, -3 },
{ -1799, 10, -3 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ -1799, 10, -3 },
{ -26651, 10, -4 },
{ -26651, 10, -4 },
{ 26651, 10, -4 },
{ 6651, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ 1336, 10, -3 },
{ 22756, 10, -4 },
{ 18771, 10, -4 },
{ 587, 10, -3 },
{ 1885, 10, -4 },
{ 31417, 10, -4 },
{ 27431, 10, -4 },
{ -377, 10, -3 },
{ -6039, 10, -4 },
{ 243, 10, -3 },
{ 3315, 10, -4 },
{ -4655, 10, -4 },
{ 18771, 10, -4 },
{ 22756, 10, -4 },
{ 1885, 10, -4 },
{ 587, 10, -3 },
{ 27431, 10, -4 },
{ 31417, 10, -4 },
{ -3961, 10, -4 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -3202, 10, -3 },
{ -3202, 10, -3 },
{ 32851, 10, -4 },
{ 451, 10, -4 },
{ 24751, 10, -4 },
{ 8551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
15,
15,
17,
18,
19,
19,
20,
21,
22,
24,
25,
26
},
aid2 {
16,
19,
16,
20,
10,
17,
18,
21,
22,
20,
24,
25,
23,
23,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 439, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 7
},
{
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 '00000371E07B20004000000000000000000000000001600000003C60
8000000000005801F400001E04000000000C28E1DE0632C1B3081408A4032462440083F0A0610A
3848983C3864980A60A2E09191972008608000F8C8071080000E00000000000001000000000000
000200000000000000'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 "N-(1,3-benzothiazol-2-ylmethyl)-N-benzyl-1-morpholino-prop
an-2-amine"
},
{
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 "N-(1,3-benzothiazol-2-ylmethyl)-1-(4-morpholinyl)-N-(pheny
lmethyl)-2-propanamine"
},
{
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 "N-(1,3-benzothiazol-2-ylmethyl)-N-benzyl-1-m
orpholin-4-ylpropan-2-amine"
},
{
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 "N-(1,3-benzothiazol-2-ylmethyl)-N-benzyl-1-morpholin-4-ylp
ropan-2-amine"
},
{
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 "N-(1,3-benzothiazol-2-ylmethyl)-1-morpholin-4-yl-N-(phenyl
methyl)propan-2-amine"
},
{
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 "1,3-benzothiazol-2-ylmethyl-benzyl-(1-methyl-2-morpholino-
ethyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27N3OS/c1-18(15-24-11-13-26-14-12-24)25(16-19
-7-3-2-4-8-19)17-22-23-20-9-5-6-10-21(20)27-22/h2-10,18H,11-17H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XNWUDCOFLCCVTB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "381.18748367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCOCC1)N(CC2=CC=CC=C2)CC3=NC4=CC=CC=C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCOCC1)N(CC2=CC=CC=C2)CC3=NC4=CC=CC=C4S3"
},
{
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 { 568, 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 "381.18748367"
}
},
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
}
}
}