PC-Compounds ::= {
{
id {
id cid 20846828
},
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
},
element {
cl,
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
16,
17,
17,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
16,
22,
26,
15,
18,
8,
15,
29,
7,
18,
36,
23,
10,
11,
12,
13,
18,
12,
27,
13,
28,
30,
31,
15,
16,
17,
19,
20,
32,
21,
33,
21,
34,
35,
23,
24,
37,
25,
38,
26,
39,
40
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 23,
rtop 22,
rbottom 37,
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,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 71391, 10, -4 },
{ 3618, 10, -3 },
{ 62731, 10, -4 },
{ 54071, 10, -4 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 3675, 10, -3 },
{ 54071, 10, -4 },
{ 3675, 10, -3 },
{ 54071, 10, -4 },
{ 54071, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 2309, 10, -3 },
{ 3309, 10, -3 },
{ 5944, 10, -3 },
{ 31381, 10, -4 },
{ 40041, 10, -4 },
{ 5944, 10, -3 },
{ 31381, 10, -4 },
{ 40041, 10, -4 },
{ 681, 10, -2 },
{ 40041, 10, -4 },
{ 54071, 10, -4 },
{ 31381, 10, -4 },
{ 22721, 10, -4 },
{ 14103, 10, -4 },
{ 19446, 10, -4 },
{ 36734, 10, -4 }
},
y {
{ 40194, 10, -4 },
{ -50684, 10, -4 },
{ 25194, 10, -4 },
{ -19806, 10, -4 },
{ 25194, 10, -4 },
{ -19806, 10, -4 },
{ -29806, 10, -4 },
{ 15194, 10, -4 },
{ -4806, 10, -4 },
{ 10194, 10, -4 },
{ 10194, 10, -4 },
{ 194, 10, -4 },
{ 194, 10, -4 },
{ 40194, 10, -4 },
{ 30194, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ -14806, 10, -4 },
{ 55194, 10, -4 },
{ 55194, 10, -4 },
{ 60194, 10, -4 },
{ -44806, 10, -4 },
{ -34806, 10, -4 },
{ -50684, 10, -4 },
{ -60194, 10, -4 },
{ -60194, 10, -4 },
{ 13294, 10, -4 },
{ 13294, 10, -4 },
{ 28294, 10, -4 },
{ -2906, 10, -4 },
{ -2906, 10, -4 },
{ 42094, 10, -4 },
{ 58294, 10, -4 },
{ 58294, 10, -4 },
{ 66394, 10, -4 },
{ -16706, 10, -4 },
{ -31706, 10, -4 },
{ -48768, 10, -4 },
{ -6521, 10, -3 },
{ -6521, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
9,
9,
10,
11,
14,
14,
16,
17,
19,
20,
22,
24,
25
},
aid2 {
22,
26,
10,
11,
12,
13,
12,
13,
16,
17,
19,
20,
21,
21,
24,
25,
26
}
}
}
}
}
},
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 { 523, 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 "2021.10.14"
},
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 2
},
{
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 5
},
{
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 '00000371C07B30004400000000000000000000000001200000003060
0000000000000001D000001E06180000000C0AC5D824B0C182E20008AC0235735000930080250F
105A88192066D80820B2E19791842108609C00E8CD871889009E08000000000100001000000000
020000000000000000'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 "2-chloro-N-[4-[[(E)-2-thienylmethyleneamino]carbamoyl]phen
yl]benzamide"
},
{
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 "2-chloro-N-[4-[oxo-[(2E)-2-(thiophen-2-ylmethylidene)hydra
zinyl]methyl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[[(E)-thiophen-2-ylmethylidene
amino]carbamoyl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[[(E)-thiophen-2-ylmethylideneamino]carbamoy
l]phenyl]benzamide"
},
{
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 "2-chloranyl-N-[4-[[(E)-thiophen-2-ylmethylideneamino]carba
moyl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[[(E)-2-thenylideneamino]carbamoyl]phenyl]be
nzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H14ClN3O2S/c20-17-6-2-1-5-16(17)19(25)22-14-9-
7-13(8-10-14)18(24)23-21-12-15-4-3-11-26-15/h1-12H,(H,22,25)(H,23,24)/b21-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YKGJZEKUTYKXSW-CIAFOILYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "383.0495256"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H14ClN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=CC=CS3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=CS3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 988, 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 "383.0495256"
}
},
count {
heavy-atom 26,
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
}
}
}