PC-Compounds ::= {
{
id {
id cid 9568645
},
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
},
element {
s,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
15,
15,
16,
17,
17,
18,
18,
19
},
aid2 {
11,
13,
16,
19,
13,
15,
14,
6,
7,
20,
21,
8,
22,
23,
9,
24,
25,
10,
26,
27,
11,
28,
29,
11,
12,
13,
14,
16,
30,
17,
18,
31,
19,
32,
33
},
order {
single,
single,
single,
single,
single,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 13,
right 15,
rtop 16,
rbottom 30,
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
},
conformers {
{
x {
{ 51408, 10, -4 },
{ 88165, 10, -4 },
{ 67204, 10, -4 },
{ 57446, 10, -4 },
{ 2, 10, 0 },
{ 24294, 10, -4 },
{ 24384, 10, -4 },
{ 34032, 10, -4 },
{ 34144, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 51328, 10, -4 },
{ 57204, 10, -4 },
{ 54387, 10, -4 },
{ 72247, 10, -4 },
{ 82247, 10, -4 },
{ 88085, 10, -4 },
{ 9761, 10, -3 },
{ 9766, 10, -3 },
{ 15133, 10, -4 },
{ 15172, 10, -4 },
{ 24263, 10, -4 },
{ 18242, 10, -4 },
{ 18346, 10, -4 },
{ 24415, 10, -4 },
{ 3886, 10, -3 },
{ 31314, 10, -4 },
{ 31482, 10, -4 },
{ 3901, 10, -3 },
{ 69174, 10, -4 },
{ 86139, 10, -4 },
{ 102608, 10, -4 },
{ 102694, 10, -4 }
},
y {
{ -13308, 10, -4 },
{ -21828, 10, -4 },
{ -5182, 10, -4 },
{ 21828, 10, -4 },
{ -5417, 10, -4 },
{ 3614, 10, -4 },
{ -14405, 10, -4 },
{ 5888, 10, -4 },
{ -16582, 10, -4 },
{ -308, 10, -4 },
{ -10308, 10, -4 },
{ 2787, 10, -4 },
{ -5232, 10, -4 },
{ 12307, 10, -4 },
{ -13817, 10, -4 },
{ -13767, 10, -4 },
{ -5648, 10, -4 },
{ -869, 10, -3 },
{ -1869, 10, -3 },
{ -1576, 10, -4 },
{ -9307, 10, -4 },
{ 9814, 10, -4 },
{ 4964, 10, -4 },
{ -15815, 10, -4 },
{ -20605, 10, -4 },
{ 9778, 10, -4 },
{ 1146, 10, -3 },
{ -22181, 10, -4 },
{ -20423, 10, -4 },
{ -19202, 10, -4 },
{ 239, 10, -4 },
{ -5021, 10, -4 },
{ -22309, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
10,
10,
12,
16,
17,
18
},
aid2 {
11,
13,
16,
19,
11,
12,
13,
17,
18,
19
}
}
}
}
}
},
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 { 389, 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 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 '00000371C07320004000000000000000000000000001224000000000
0000060000000091E000001E04000000000C04E1D806308582000448BC06B873C404A308806428
10088811264CD80CA6B2A4B59B821920E4C01128E98F9880C00E80000000000000000000000000
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 "2-[(E)-2-furylmethyleneamino]-5,6,7,8-tetrahydro-4H-cycloh
epta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-2-furanylmethylideneamino]-5,6,7,8-tetrahydro-4H-cy
clohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahyd
ro-4H-cyclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-4H-c
yclohepta[b]thiophene-3-carbonitrile"
},
{
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 "2-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-4H-c
yclohepta[b]thiophene-3-carbonitrile"
},
{
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-[(E)-2-furfurylideneamino]-5,6,7,8-tetrahydro-4H-cyclohe
pta[b]thiophene-3-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H14N2OS/c16-9-13-12-6-2-1-3-7-14(12)19-15(13)1
7-10-11-5-4-8-18-11/h4-5,8,10H,1-3,6-7H2/b17-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QWMRXFGGEHXIIP-LICLKQGHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "270.08268425"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H14N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "270.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(CC1)SC(=C2C#N)N=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(CC1)SC(=C2C#N)/N=C/C3=CC=CO3"
},
{
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 { 775, 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 "270.08268425"
}
},
count {
heavy-atom 19,
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
}
}
}