PC-Compounds ::= {
{
id {
id cid 9554684
},
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
},
element {
s,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
14,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
11,
15,
13,
15,
15,
16,
16,
17,
18,
6,
7,
19,
20,
8,
21,
22,
9,
23,
24,
10,
11,
10,
25,
26,
12,
13,
14,
27,
14,
28,
29,
30,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 15,
right 16,
rtop 4,
rbottom 29,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 55836, 10, -4 },
{ 55836, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 82778, 10, -4 },
{ 73798, 10, -4 },
{ 91799, 10, -4 },
{ 73958, 10, -4 },
{ 91719, 10, -4 },
{ 82619, 10, -4 },
{ 65298, 10, -4 },
{ 82619, 10, -4 },
{ 65298, 10, -4 },
{ 73958, 10, -4 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 86751, 10, -4 },
{ 78769, 10, -4 },
{ 71618, 10, -4 },
{ 67706, 10, -4 },
{ 97899, 10, -4 },
{ 93935, 10, -4 },
{ 93764, 10, -4 },
{ 97835, 10, -4 },
{ 87988, 10, -4 },
{ 73958, 10, -4 },
{ 381, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 }
},
y {
{ 3861, 10, -4 },
{ -12233, 10, -4 },
{ -4186, 10, -4 },
{ -12846, 10, -4 },
{ 21507, 10, -4 },
{ 16229, 10, -4 },
{ 16298, 10, -4 },
{ 5814, 10, -4 },
{ 5882, 10, -4 },
{ 814, 10, -4 },
{ 814, 10, -4 },
{ -9186, 10, -4 },
{ -9186, 10, -4 },
{ -14186, 10, -4 },
{ -4186, 10, -4 },
{ -12846, 10, -4 },
{ -21507, 10, -4 },
{ -4186, 10, -4 },
{ 26266, 10, -4 },
{ 26236, 10, -4 },
{ 22033, 10, -4 },
{ 15074, 10, -4 },
{ 1519, 10, -3 },
{ 22119, 10, -4 },
{ 3, 10, -3 },
{ 6896, 10, -4 },
{ -12286, 10, -4 },
{ -20386, 10, -4 },
{ -18216, 10, -4 },
{ -18407, 10, -4 },
{ -26876, 10, -4 },
{ -24607, 10, -4 },
{ -1086, 10, -4 },
{ 1183, 10, -4 },
{ -7286, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
8,
8,
10,
11,
12,
13
},
aid2 {
11,
15,
13,
15,
10,
11,
12,
13,
14,
14
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 318, 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 3
},
{
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 2
},
{
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 '00000371E07300004000000000000000000000000001600000003060
00000000000058C1F000001C04000000000C08815E0433D1B3081008A4032463640083F0A9610A
380998343864988820A2E0919184200860800248C8271080800E880000C0001401001000018000
280200000000000000'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,N-dimethyl-N
'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)formamidine"
},
{
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,N-dimethyl-N
'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide"
},
{
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,N-dimethyl-N'-(6,7,8,9-tetrahy
drobenzo[g][1,3]benzothiazol-2-yl)methanimidamide"
},
{
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,N-dimethyl-N
'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide"
},
{
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,N-dimethyl-N
'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide"
},
{
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 "N,N-dimethyl-N
'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)formamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H17N3S/c1-17(2)9-15-14-16-12-8-7-10-5-3-4-6-11
(10)13(12)18-14/h7-9H,3-6H2,1-2H3/b15-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AVOUJRWMHHYDNP-OQLLNIDSSA-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 "259.11431873"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C=NC1=NC2=C(S1)C3=C(CCCC3)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)/C=N/C1=NC2=C(S1)C3=C(CCCC3)C=C2"
},
{
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 { 567, 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 "259.11431873"
}
},
count {
heavy-atom 18,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}