PC-Compounds ::= {
{
id {
id cid 16027341
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
o,
n,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
11,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
10,
17,
25,
33,
31,
8,
10,
11,
12,
13,
17,
22,
44,
13,
15,
10,
12,
34,
35,
17,
36,
37,
14,
16,
20,
21,
18,
38,
19,
39,
19,
40,
41,
23,
42,
24,
43,
26,
27,
25,
45,
25,
46,
28,
47,
29,
48,
30,
31,
30,
49,
50,
32,
51,
52,
53,
54,
55,
56
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 38705, 10, -4 },
{ 40028, 10, -4 },
{ 2, 10, 0 },
{ 51154, 10, -4 },
{ 54689, 10, -4 },
{ 54689, 10, -4 },
{ 51809, 10, -4 },
{ 62507, 10, -4 },
{ 40601, 10, -4 },
{ 4494, 10, -3 },
{ 56914, 10, -4 },
{ 4494, 10, -3 },
{ 62507, 10, -4 },
{ 38705, 10, -4 },
{ 71447, 10, -4 },
{ 71447, 10, -4 },
{ 49584, 10, -4 },
{ 80507, 10, -4 },
{ 80507, 10, -4 },
{ 42358, 10, -4 },
{ 28816, 10, -4 },
{ 44478, 10, -4 },
{ 36123, 10, -4 },
{ 22582, 10, -4 },
{ 26235, 10, -4 },
{ 46704, 10, -4 },
{ 34922, 10, -4 },
{ 39373, 10, -4 },
{ 27592, 10, -4 },
{ 29817, 10, -4 },
{ 41598, 10, -4 },
{ 34268, 10, -4 },
{ 23653, 10, -4 },
{ 35753, 10, -4 },
{ 35753, 10, -4 },
{ 62627, 10, -4 },
{ 60278, 10, -4 },
{ 71375, 10, -4 },
{ 71375, 10, -4 },
{ 85865, 10, -4 },
{ 85865, 10, -4 },
{ 48489, 10, -4 },
{ 26551, 10, -4 },
{ 57733, 10, -4 },
{ 38388, 10, -4 },
{ 16451, 10, -4 },
{ 52628, 10, -4 },
{ 33543, 10, -4 },
{ 21668, 10, -4 },
{ 25272, 10, -4 },
{ 38485, 10, -4 },
{ 29723, 10, -4 },
{ 30051, 10, -4 },
{ 17882, 10, -4 },
{ 25918, 10, -4 },
{ 29425, 10, -4 }
},
y {
{ 2904, 10, -4 },
{ 10915, 10, -4 },
{ -54207, 10, -4 },
{ 59661, 10, -4 },
{ -2689, 10, -4 },
{ -25158, 10, -4 },
{ 23612, 10, -4 },
{ -8924, 10, -4 },
{ -13924, 10, -4 },
{ -4914, 10, -4 },
{ 7061, 10, -4 },
{ -22933, 10, -4 },
{ -18924, 10, -4 },
{ -30752, 10, -4 },
{ -3577, 10, -4 },
{ -2427, 10, -3 },
{ 13862, 10, -4 },
{ -8715, 10, -4 },
{ -19132, 10, -4 },
{ -4006, 10, -3 },
{ -29261, 10, -4 },
{ 30413, 10, -4 },
{ -47879, 10, -4 },
{ -3708, 10, -3 },
{ -46388, 10, -4 },
{ 40163, 10, -4 },
{ 27466, 10, -4 },
{ 46964, 10, -4 },
{ 34268, 10, -4 },
{ 44017, 10, -4 },
{ 56714, 10, -4 },
{ 63515, 10, -4 },
{ -63515, 10, -4 },
{ -10058, 10, -4 },
{ -17789, 10, -4 },
{ 4652, 10, -4 },
{ 12269, 10, -4 },
{ 2623, 10, -4 },
{ -3047, 10, -3 },
{ -5595, 10, -4 },
{ -22252, 10, -4 },
{ -40984, 10, -4 },
{ -2349, 10, -3 },
{ 25439, 10, -4 },
{ -5365, 10, -3 },
{ -36156, 10, -4 },
{ 4199, 10, -3 },
{ 21421, 10, -4 },
{ 3244, 10, -3 },
{ 48234, 10, -4 },
{ 6806, 10, -3 },
{ 67732, 10, -4 },
{ 5897, 10, -3 },
{ -6578, 10, -3 },
{ -69287, 10, -4 },
{ -6125, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
14,
14,
15,
16,
18,
20,
21,
22,
22,
23,
24,
26,
27,
28,
29
},
aid2 {
13,
15,
16,
20,
21,
18,
19,
19,
23,
24,
26,
27,
25,
25,
28,
29,
30,
30
}
}
}
}
}
},
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 { 759, 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 5
},
{
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 6
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
C0000400000000015000001E00100000000C0CC1980632C683C00400A803A57254008208002522
00088801BE7CD80C66B2C4B5BB94312864D611C8E9879CC8A08E20000040000000204000008000
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 "N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-ben
zodiazepin-1-yl]acetamide"
},
{
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 "N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-ben
zodiazepin-1-yl]acetamide"
},
{
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 "N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide"
},
{
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 "N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-ben
zodiazepin-1-yl]acetamide"
},
{
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 "N-(3-ethanoylphenyl)-2-[4-(4-methoxyphenyl)-2-oxidanyliden
e-3H-1,5-benzodiazepin-1-yl]ethanamide"
},
{
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 "N-(3-acetylphenyl)-2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-be
nzodiazepin-1-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H23N3O4/c1-17(30)19-6-5-7-20(14-19)27-25(31)16
-29-24-9-4-3-8-22(24)28-23(15-26(29)32)18-10-12-21(33-2)13-11-18/h3-14H,15-16H
2,1-2H3,(H,27,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HGZFAMOHYMNURZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "441.16885622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H23N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1=CC(=CC=C1)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C
(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1=CC(=CC=C1)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C
(C=C4)OC"
},
{
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 { 881, 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 "441.16885622"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}