PC-Compounds ::= {
{
id {
id cid 9641270
},
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
},
element {
cl,
cl,
s,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
14,
15,
15,
16,
17
},
aid2 {
14,
16,
7,
8,
5,
11,
24,
13,
11,
17,
9,
12,
10,
13,
10,
18,
19,
14,
20,
21,
22,
23,
15,
16,
25,
17,
26
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 13,
rtop 8,
rbottom 23,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63776, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 70468, 10, -4 },
{ 54641, 10, -4 },
{ 65468, 10, -4 },
{ 55686, 10, -4 },
{ 3732, 10, -3 },
{ 80413, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 6799, 10, -3 },
{ 51079, 10, -4 },
{ 81061, 10, -4 },
{ 86579, 10, -4 },
{ 79765, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ 6012, 10, -4 },
{ 36012, 10, -4 },
{ -1992, 10, -3 },
{ -3988, 10, -4 },
{ -8988, 10, -4 },
{ 11012, 10, -4 },
{ -27352, 10, -4 },
{ -23988, 10, -4 },
{ -36012, 10, -4 },
{ -33933, 10, -4 },
{ 6012, 10, -4 },
{ -26307, 10, -4 },
{ -18988, 10, -4 },
{ 11012, 10, -4 },
{ 21012, 10, -4 },
{ 26012, 10, -4 },
{ 21012, 10, -4 },
{ -41676, 10, -4 },
{ -38082, 10, -4 },
{ -32473, 10, -4 },
{ -25659, 10, -4 },
{ -20141, 10, -4 },
{ -22088, 10, -4 },
{ -7088, 10, -4 },
{ 24112, 10, -4 },
{ 24112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
8,
9,
11,
14,
15,
16
},
aid2 {
7,
8,
11,
17,
9,
10,
10,
14,
15,
16,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 277, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 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 "2021.05.07"
},
value binary '00000371C07300004600000000000000000000000001200000002C00
0000000000000001E000001C06180000000802C152243FB1926A1008A400326764009384A9310D
305CD8382846988820E2E19391C42008608802E8C8271000000000000000000000000000000000
000000000000000000'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 "3,5-dichloro-N-[(E)-(5-methyl-2-thienyl)methyleneamino]pyr
idin-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 "3,5-dichloro-N-[(E)-(5-methyl-2-thiophenyl)methylideneamin
o]-2-pyridinamine"
},
{
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 "3,5-dichloro-N-[(E)-(5-methylthiophen-2-yl)m
ethylideneamino]pyridin-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 "3,5-dichloro-N-[(E)-(5-methylthiophen-2-yl)methylideneamin
o]pyridin-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 "3,5-bis(chloranyl)-N-[(E)-(5-methylthiophen-2-yl)methylide
neamino]pyridin-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 "(3,5-dichloro-2-pyridyl)-[(E)-(5-methyl-2-thienyl)methylen
eamino]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/C11H9Cl2N3S/c1-7-2-3-9(17-7)6-15-16-11-10(13)4-8(
12)5-14-11/h2-6H,1H3,(H,14,16)/b15-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VIYPCMSAFNCFIA-GIDUJCDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "284.9894239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H9Cl2N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(S1)C=NNC2=C(C=C(C=N2)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(S1)/C=N/NC2=C(C=C(C=N2)Cl)Cl"
},
{
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 { 655, 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 "284.9894239"
}
},
count {
heavy-atom 17,
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
}
}
}