PC-Compounds ::= {
{
id {
id cid 8934511
},
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
},
element {
s,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
16,
24,
10,
7,
10,
25,
5,
8,
6,
9,
10,
11,
8,
12,
13,
14,
15,
16,
26,
17,
27,
18,
28,
19,
29,
20,
30,
22,
18,
31,
32,
21,
33,
21,
34,
35,
23,
36,
24,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop 5,
lbottom 10,
right 11,
rtop 26,
rbottom 16,
parity opposite,
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
},
conformers {
{
x {
{ 22079, 10, -4 },
{ 45128, 10, -4 },
{ 61112, 10, -4 },
{ 61112, 10, -4 },
{ 51363, 10, -4 },
{ 47024, 10, -4 },
{ 68931, 10, -4 },
{ 68931, 10, -4 },
{ 45128, 10, -4 },
{ 51363, 10, -4 },
{ 37024, 10, -4 },
{ 7787, 10, -3 },
{ 7787, 10, -3 },
{ 48782, 10, -4 },
{ 3524, 10, -3 },
{ 32024, 10, -4 },
{ 86931, 10, -4 },
{ 86931, 10, -4 },
{ 42547, 10, -4 },
{ 29005, 10, -4 },
{ 32658, 10, -4 },
{ 36092, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 62492, 10, -4 },
{ 33924, 10, -4 },
{ 77798, 10, -4 },
{ 77798, 10, -4 },
{ 54912, 10, -4 },
{ 32975, 10, -4 },
{ 92288, 10, -4 },
{ 92288, 10, -4 },
{ 44812, 10, -4 },
{ 22874, 10, -4 },
{ 28793, 10, -4 },
{ 42156, 10, -4 },
{ 29308, 10, -4 },
{ 14336, 10, -4 }
},
y {
{ 1444, 10, -3 },
{ 21562, 10, -4 },
{ 15969, 10, -4 },
{ -6501, 10, -4 },
{ -4276, 10, -4 },
{ 4734, 10, -4 },
{ 9734, 10, -4 },
{ -266, 10, -4 },
{ -12094, 10, -4 },
{ 13744, 10, -4 },
{ 4734, 10, -4 },
{ 15081, 10, -4 },
{ -5613, 10, -4 },
{ -21403, 10, -4 },
{ -10604, 10, -4 },
{ 13394, 10, -4 },
{ 9942, 10, -4 },
{ -474, 10, -4 },
{ -29221, 10, -4 },
{ -18422, 10, -4 },
{ -27731, 10, -4 },
{ 2253, 10, -3 },
{ 29221, 10, -4 },
{ 24221, 10, -4 },
{ 22014, 10, -4 },
{ -635, 10, -4 },
{ 2128, 10, -3 },
{ -11812, 10, -4 },
{ -22327, 10, -4 },
{ -4832, 10, -4 },
{ 13063, 10, -4 },
{ -3595, 10, -4 },
{ -34992, 10, -4 },
{ -17498, 10, -4 },
{ -32578, 10, -4 },
{ 23819, 10, -4 },
{ 35387, 10, -4 },
{ 26743, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
9,
12,
13,
14,
15,
16,
17,
19,
20,
22,
23
},
aid2 {
16,
24,
8,
12,
13,
14,
15,
17,
18,
19,
20,
22,
18,
21,
21,
23,
24
}
}
}
}
}
},
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 { 536, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07B20004000000000000000000000000001200000003060
0000040000000001D000001E04100000000C0885D800B0C182C00008AC0325725400830080210A
104888192074D80860B2E09191942008609400E8C9871888808E00000000000000200000000000
000040000000000000'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 "(3Z)-4-phenyl-3-(2-thienylmethylene)-1H-1,5-benzodiazepin-
2-one"
},
{
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 "(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodiazepin-2-one"
},
{
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 "(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodia
zepin-2-one"
},
{
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 "(3Z)-4-phenyl-3-(2-thenylidene)-1H-1,5-benzodiazepin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H14N2OS/c23-20-16(13-15-9-6-12-24-15)19(14-7-2
-1-3-8-14)21-17-10-4-5-11-18(17)22-20/h1-13H,(H,22,23)/b16-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LZBNTAQJEXKHQB-SSZFMOIBSA-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 "330.08268425"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H14N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "330.4"
},
{
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)C2=NC3=CC=CC=C3NC(=O)C2=CC4=CC=CS4"
},
{
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\2=NC3=CC=CC=C3NC(=O)/C2=C\C4=CC=CS4"
},
{
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 { 697, 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 "330.08268425"
}
},
count {
heavy-atom 24,
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
}
}
}