PC-Compounds ::= {
{
id {
id cid 70702456
},
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
},
element {
s,
s,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
19,
21,
13,
24,
10,
21,
40,
9,
22,
41,
14,
23,
46,
20,
21,
15,
24,
24,
56,
57,
10,
11,
29,
13,
30,
12,
31,
32,
15,
33,
34,
15,
16,
17,
35,
18,
36,
37,
19,
38,
39,
20,
42,
43,
20,
25,
44,
45,
26,
47,
48,
27,
49,
50,
28,
51,
52,
53,
54,
55,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 13,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 16,
bottom 17,
below 35,
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,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 72379, 10, -4 },
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 10405, 10, -3 },
{ 64332, 10, -4 },
{ 72764, 10, -4 },
{ 886, 10, -2 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 9405, 10, -3 },
{ 63301, 10, -4 },
{ 8905, 10, -3 },
{ 8905, 10, -3 },
{ 7905, 10, -3 },
{ 7905, 10, -3 },
{ 7405, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 10905, 10, -3 },
{ 786, 10, -2 },
{ 2866, 10, -3 },
{ 11905, 10, -3 },
{ 2, 10, 0 },
{ 12405, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 9715, 10, -3 },
{ 94876, 10, -4 },
{ 87973, 10, -4 },
{ 87973, 10, -4 },
{ 94876, 10, -4 },
{ 49272, 10, -4 },
{ 3732, 10, -3 },
{ 80127, 10, -4 },
{ 73224, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 10715, 10, -3 },
{ 110127, 10, -4 },
{ 103224, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 117973, 10, -4 },
{ 124876, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 917, 10, -2 },
{ 917, 10, -2 },
{ 129419, 10, -4 },
{ 12715, 10, -3 },
{ 118681, 10, -4 }
},
y {
{ -1201, 10, -4 },
{ -14103, 10, -4 },
{ -215, 10, -3 },
{ -1215, 10, -3 },
{ 14829, 10, -4 },
{ 12737, 10, -4 },
{ -30197, 10, -4 },
{ -2215, 10, -3 },
{ -1715, 10, -3 },
{ -1215, 10, -3 },
{ -2715, 10, -3 },
{ -3215, 10, -3 },
{ -1715, 10, -3 },
{ 14829, 10, -4 },
{ -2715, 10, -3 },
{ 2349, 10, -3 },
{ 6169, 10, -4 },
{ 2349, 10, -3 },
{ 6169, 10, -4 },
{ 14829, 10, -4 },
{ 285, 10, -3 },
{ -1715, 10, -3 },
{ 2349, 10, -3 },
{ -2215, 10, -3 },
{ -2715, 10, -3 },
{ 2349, 10, -3 },
{ -3215, 10, -3 },
{ 3215, 10, -3 },
{ -1095, 10, -3 },
{ -905, 10, -3 },
{ -26073, 10, -4 },
{ -32976, 10, -4 },
{ -36899, 10, -4 },
{ -36899, 10, -4 },
{ 20199, 10, -4 },
{ 2561, 10, -3 },
{ 29595, 10, -4 },
{ 63, 10, -4 },
{ 4049, 10, -4 },
{ 95, 10, -3 },
{ -595, 10, -3 },
{ 29595, 10, -4 },
{ 2561, 10, -3 },
{ -11324, 10, -4 },
{ -18226, 10, -4 },
{ 946, 10, -3 },
{ 29595, 10, -4 },
{ 2561, 10, -3 },
{ -32976, 10, -4 },
{ -26073, 10, -4 },
{ 17384, 10, -4 },
{ 21369, 10, -4 },
{ -2678, 10, -3 },
{ -3525, 10, -3 },
{ -37519, 10, -4 },
{ -27519, 10, -4 },
{ -1678, 10, -3 },
{ 2905, 10, -3 },
{ 37519, 10, -4 },
{ 3525, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
wedge-down,
aromatic
},
aid1 {
1,
1,
2,
2,
6,
6,
7,
7,
9,
10,
13,
14,
19
},
aid2 {
19,
21,
13,
24,
20,
21,
15,
24,
4,
3,
15,
5,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 497, 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 8
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371F07B8000600000000000000000000000000162C000003060
0000000000005801E000001C04100000000828C15604039112C81008A4010460640080F0A96108
3901189438440880600260D801940008689002C848231000000000000000000000000001000048
000240000000000000'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 "N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-
benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine"
},
{
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 "N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-
benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine"
},
{
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 "6-N-propyl-7-N-[(6S)-6-(propylamino)-
4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
-2,6,7-triamine"
},
{
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 "6-N-propyl-7-N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,
3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine"
},
{
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 "N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-
benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine"
},
{
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 "[2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiaz
ol-7-yl]-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]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/C20H32N6S2/c1-3-9-22-12-5-6-13-16(11-12)27-20(25-
13)26-17-14(23-10-4-2)7-8-15-18(17)28-19(21)24-15/h12,14,17,22-23H,3-11H2,1-2H
3,(H2,21,24)(H,25,26)/t12-,14?,17?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNJGCKPELLDJTC-MKQDKFQKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "420.21298739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H32N6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN[C@H]1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC"
},
{
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 { 144, 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 "420.21298739"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}