PC-Compounds ::= {
{
id {
id cid 172988
},
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
},
element {
s,
s,
o,
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,
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,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
20,
21,
21,
23,
15,
7,
15,
17,
21,
22,
7,
8,
10,
12,
9,
30,
13,
31,
32,
11,
33,
34,
14,
16,
14,
35,
36,
37,
38,
39,
15,
40,
41,
18,
19,
42,
43,
44,
45,
20,
46,
20,
47,
23,
24,
26,
25,
27,
29,
48,
49,
28,
50,
28,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 9,
below 30,
parity clockwise,
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,
55
},
conformers {
{
x {
{ 81821, 10, -4 },
{ 8993, 10, -3 },
{ 2, 10, 0 },
{ 37702, 10, -4 },
{ 73835, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 55141, 10, -4 },
{ 37817, 10, -4 },
{ 73062, 10, -4 },
{ 64121, 10, -4 },
{ 73142, 10, -4 },
{ 8186, 10, -3 },
{ 76919, 10, -4 },
{ 86919, 10, -4 },
{ 71952, 10, -4 },
{ 61952, 10, -4 },
{ 91952, 10, -4 },
{ 76986, 10, -4 },
{ 86985, 10, -4 },
{ 56986, 10, -4 },
{ 46706, 10, -4 },
{ 41748, 10, -4 },
{ 33765, 10, -4 },
{ 51316, 10, -4 },
{ 59286, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 52841, 10, -4 },
{ 46641, 10, -4 },
{ 40441, 10, -4 },
{ 2655, 10, -3 },
{ 22532, 10, -4 },
{ 49736, 10, -4 },
{ 31618, 10, -4 },
{ 37889, 10, -4 },
{ 44017, 10, -4 },
{ 78395, 10, -4 },
{ 64097, 10, -4 },
{ 56118, 10, -4 },
{ 63005, 10, -4 },
{ 98152, 10, -4 },
{ 73906, 10, -4 },
{ 90106, 10, -4 },
{ 62367, 10, -4 },
{ 53906, 10, -4 },
{ 51604, 10, -4 }
},
y {
{ 1541, 10, -4 },
{ 17346, 10, -4 },
{ -34152, 10, -4 },
{ -34257, 10, -4 },
{ 17408, 10, -4 },
{ -1891, 10, -3 },
{ -2891, 10, -3 },
{ -13563, 10, -4 },
{ -3391, 10, -3 },
{ -1391, 10, -3 },
{ -2891, 10, -3 },
{ -891, 10, -3 },
{ -18702, 10, -4 },
{ -1891, 10, -3 },
{ -29118, 10, -4 },
{ -3495, 10, -4 },
{ -44256, 10, -4 },
{ -13842, 10, -4 },
{ 1783, 10, -4 },
{ -3426, 10, -4 },
{ 11541, 10, -4 },
{ 26858, 10, -4 },
{ 2682, 10, -3 },
{ 35538, 10, -4 },
{ 35576, 10, -4 },
{ 35461, 10, -4 },
{ 44179, 10, -4 },
{ 4414, 10, -3 },
{ 44256, 10, -4 },
{ -3741, 10, -3 },
{ -8865, 10, -4 },
{ -8773, 10, -4 },
{ -38659, 10, -4 },
{ -38659, 10, -4 },
{ -34736, 10, -4 },
{ -27833, 10, -4 },
{ -891, 10, -3 },
{ -271, 10, -3 },
{ -891, 10, -3 },
{ -12865, 10, -4 },
{ -19763, 10, -4 },
{ -457, 10, -4 },
{ -44328, 10, -4 },
{ -50456, 10, -4 },
{ -44184, 10, -4 },
{ -17003, 10, -4 },
{ 7983, 10, -4 },
{ 33478, 10, -4 },
{ 29466, 10, -4 },
{ 35437, 10, -4 },
{ 4956, 10, -3 },
{ 49498, 10, -4 },
{ 47335, 10, -4 },
{ 49637, 10, -4 },
{ 41177, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
7,
10,
10,
14,
16,
18,
19,
22,
22,
23,
24,
26,
27
},
aid2 {
21,
23,
21,
22,
12,
30,
14,
16,
18,
19,
20,
20,
23,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 63, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B20006000000000000000000000000001600000003C60
C1000000000058F1F400001E04000000000E28C1DE0432C1B3081008AC032572540083F1A06108
3848983D2844980820B2E09191842008608600C8C8071889C09F90000080001201003000058000
240200000000000000'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 "(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,1
0b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)thio]-4,10b-d
imethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-[(4-ethyl-1,3-ben
zothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1
H-benzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,1
0b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,1
0b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)thio]-4,10b-d
imethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28
-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,
11-13H2,1-3H3/t20-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VMGWGDPZHXPFTC-HYBUGGRVSA-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 "422.14865580"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H26N2OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "422.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)C5(CCC(=O)N(C5CC4)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)[C@]5(CCC(=O)N([C@@H
]5CC4)C)C"
},
{
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 { 867, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "422.14865580"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}