PC-Compounds ::= {
{
id {
id cid 8934510
},
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,
41,
42,
43,
44,
45
},
element {
o,
o,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
10,
21,
27,
7,
10,
29,
6,
8,
6,
10,
11,
9,
8,
13,
14,
15,
16,
12,
28,
17,
18,
19,
30,
20,
31,
22,
32,
23,
33,
21,
34,
24,
35,
20,
36,
37,
25,
26,
38,
26,
39,
25,
40,
41,
42,
43,
44,
45
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop 6,
lbottom 10,
right 11,
rtop 28,
rbottom 12,
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,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 48104, 10, -4 },
{ 4, 10, 0 },
{ 64088, 10, -4 },
{ 64088, 10, -4 },
{ 5, 10, 0 },
{ 54339, 10, -4 },
{ 71906, 10, -4 },
{ 71906, 10, -4 },
{ 48104, 10, -4 },
{ 54339, 10, -4 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 80846, 10, -4 },
{ 80846, 10, -4 },
{ 38216, 10, -4 },
{ 51757, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 89906, 10, -4 },
{ 89906, 10, -4 },
{ 35, 10, -1 },
{ 31981, 10, -4 },
{ 45522, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 35634, 10, -4 },
{ 35, 10, -1 },
{ 369, 10, -2 },
{ 65468, 10, -4 },
{ 80774, 10, -4 },
{ 80774, 10, -4 },
{ 3595, 10, -3 },
{ 57888, 10, -4 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 95264, 10, -4 },
{ 95264, 10, -4 },
{ 2585, 10, -3 },
{ 47788, 10, -4 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 31768, 10, -4 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 }
},
y {
{ 12155, 10, -4 },
{ 29968, 10, -4 },
{ 6562, 10, -4 },
{ -15908, 10, -4 },
{ -4673, 10, -4 },
{ -13683, 10, -4 },
{ 327, 10, -4 },
{ -9673, 10, -4 },
{ -21501, 10, -4 },
{ 4337, 10, -4 },
{ -4673, 10, -4 },
{ 3987, 10, -4 },
{ 5674, 10, -4 },
{ -1502, 10, -3 },
{ -20011, 10, -4 },
{ -3081, 10, -3 },
{ 12647, 10, -4 },
{ 3987, 10, -4 },
{ 535, 10, -4 },
{ -9881, 10, -4 },
{ 21308, 10, -4 },
{ -27829, 10, -4 },
{ -38628, 10, -4 },
{ 12647, 10, -4 },
{ 21308, 10, -4 },
{ -37138, 10, -4 },
{ 38628, 10, -4 },
{ -10042, 10, -4 },
{ 12606, 10, -4 },
{ 11873, 10, -4 },
{ -21219, 10, -4 },
{ -14239, 10, -4 },
{ -31734, 10, -4 },
{ 12647, 10, -4 },
{ -1382, 10, -4 },
{ 3656, 10, -4 },
{ -13002, 10, -4 },
{ -26905, 10, -4 },
{ -444, 10, -2 },
{ 12647, 10, -4 },
{ 26677, 10, -4 },
{ -41985, 10, -4 },
{ 41728, 10, -4 },
{ 43998, 10, -4 },
{ 35528, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
12,
12,
13,
14,
15,
16,
17,
18,
19,
21,
22,
23,
24
},
aid2 {
8,
13,
14,
15,
16,
17,
18,
19,
20,
22,
23,
21,
24,
20,
25,
26,
26,
25
}
}
}
}
}
},
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 { 591, 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 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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
C0000400000000015000001E00100000000C0C81980232C682C00400A803257254008208002122
00088801267CD80C66B2C4B19B94302864D411C8E98798C8908E00000100000000200000020000
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)-3-[(3-methoxyphenyl)methylene]-4-phenyl-1H-1,5-benzod
iazepin-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)-3-[(3-methoxyphenyl)methylidene]-4-phenyl-1H-1,5-benz
odiazepin-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)-3-[(3-methoxyphenyl)methylidene]-4-phenyl-1
H-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)-3-[(3-methoxyphenyl)methylidene]-4-phenyl-1H-1,5-benz
odiazepin-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)-3-[(3-methoxyphenyl)methylidene]-4-phenyl-1H-1,5-benz
odiazepin-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)-3-m-anisylidene-4-phenyl-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/C23H18N2O2/c1-27-18-11-7-8-16(14-18)15-19-22(17-9
-3-2-4-10-17)24-20-12-5-6-13-21(20)25-23(19)26/h2-15H,1H3,(H,25,26)/b19-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KQGBYKFBJLLJFM-CYVLTUHYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "354.136827821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H18N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=CC(=C1)C=C2C(=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=CC(=C1)/C=C\2/C(=NC3=CC=CC=C3NC2=O)C4=CC=CC=C4"
},
{
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 { 507, 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 "354.136827821"
}
},
count {
heavy-atom 27,
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
}
}
}