PC-Compounds ::= {
{
id {
id cid 53029064
},
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,
57
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
11,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
10,
15,
27,
32,
7,
9,
10,
11,
12,
15,
17,
41,
12,
14,
10,
11,
33,
34,
15,
35,
36,
13,
16,
21,
22,
18,
37,
19,
38,
20,
39,
40,
19,
42,
43,
25,
26,
23,
44,
24,
45,
27,
46,
27,
47,
29,
48,
30,
49,
29,
30,
31,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
double,
double,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
57
},
conformers {
{
x {
{ 38705, 10, -4 },
{ 40028, 10, -4 },
{ 2, 10, 0 },
{ 54689, 10, -4 },
{ 54689, 10, -4 },
{ 51809, 10, -4 },
{ 62507, 10, -4 },
{ 40601, 10, -4 },
{ 56914, 10, -4 },
{ 4494, 10, -3 },
{ 4494, 10, -3 },
{ 62507, 10, -4 },
{ 38705, 10, -4 },
{ 71447, 10, -4 },
{ 49584, 10, -4 },
{ 71447, 10, -4 },
{ 44478, 10, -4 },
{ 80507, 10, -4 },
{ 80507, 10, -4 },
{ 46704, 10, -4 },
{ 28816, 10, -4 },
{ 42358, 10, -4 },
{ 22582, 10, -4 },
{ 36123, 10, -4 },
{ 39373, 10, -4 },
{ 56259, 10, -4 },
{ 26235, 10, -4 },
{ 51154, 10, -4 },
{ 41598, 10, -4 },
{ 58484, 10, -4 },
{ 53379, 10, -4 },
{ 23653, 10, -4 },
{ 35753, 10, -4 },
{ 35753, 10, -4 },
{ 62627, 10, -4 },
{ 60278, 10, -4 },
{ 71375, 10, -4 },
{ 71375, 10, -4 },
{ 38765, 10, -4 },
{ 41114, 10, -4 },
{ 57733, 10, -4 },
{ 85865, 10, -4 },
{ 85865, 10, -4 },
{ 26551, 10, -4 },
{ 48489, 10, -4 },
{ 16451, 10, -4 },
{ 38388, 10, -4 },
{ 33448, 10, -4 },
{ 60804, 10, -4 },
{ 37053, 10, -4 },
{ 64409, 10, -4 },
{ 59424, 10, -4 },
{ 54759, 10, -4 },
{ 47335, 10, -4 },
{ 17882, 10, -4 },
{ 25918, 10, -4 },
{ 29425, 10, -4 }
},
y {
{ -43, 10, -4 },
{ 7967, 10, -4 },
{ -57154, 10, -4 },
{ -5636, 10, -4 },
{ -28106, 10, -4 },
{ 20664, 10, -4 },
{ -11871, 10, -4 },
{ -16871, 10, -4 },
{ 4113, 10, -4 },
{ -7861, 10, -4 },
{ -25881, 10, -4 },
{ -21871, 10, -4 },
{ -33699, 10, -4 },
{ -6525, 10, -4 },
{ 10915, 10, -4 },
{ -27218, 10, -4 },
{ 27466, 10, -4 },
{ -11663, 10, -4 },
{ -22079, 10, -4 },
{ 37215, 10, -4 },
{ -32209, 10, -4 },
{ -43008, 10, -4 },
{ -40027, 10, -4 },
{ -50826, 10, -4 },
{ 44017, 10, -4 },
{ 40163, 10, -4 },
{ -49336, 10, -4 },
{ 56714, 10, -4 },
{ 53766, 10, -4 },
{ 49912, 10, -4 },
{ 66463, 10, -4 },
{ -66463, 10, -4 },
{ -13006, 10, -4 },
{ -20737, 10, -4 },
{ 1705, 10, -4 },
{ 9321, 10, -4 },
{ -325, 10, -4 },
{ -33417, 10, -4 },
{ 29874, 10, -4 },
{ 22258, 10, -4 },
{ 22492, 10, -4 },
{ -8542, 10, -4 },
{ -252, 10, -2 },
{ -26437, 10, -4 },
{ -43932, 10, -4 },
{ -39103, 10, -4 },
{ -56598, 10, -4 },
{ 42189, 10, -4 },
{ 35946, 10, -4 },
{ 57983, 10, -4 },
{ 51739, 10, -4 },
{ 65083, 10, -4 },
{ 72507, 10, -4 },
{ 67842, 10, -4 },
{ -68728, 10, -4 },
{ -72234, 10, -4 },
{ -64198, 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,
12,
13,
13,
14,
16,
18,
20,
20,
21,
22,
23,
24,
25,
26,
28,
28
},
aid2 {
12,
14,
16,
21,
22,
18,
19,
19,
25,
26,
23,
24,
27,
27,
29,
30,
29,
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 { 678, 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 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 '00000371E07B30000000000000000000000000000000000000003060
C0000400000000015000001E00100000000C0CC1980632C683C00400A803257254008208002122
00088881BE7C980C66B2C4B1BB94302864D611C8E80798C8A08E6000000000000020C000000000
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 "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
(p-tolylmethyl)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 "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
[(4-methylphenyl)methyl]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 "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1
-yl]-N-[(4-methylphenyl)methyl]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 "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
[(4-methylphenyl)methyl]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 "2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepi
n-1-yl]-N-[(4-methylphenyl)methyl]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 "2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-1-yl]-N
-(4-methylbenzyl)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/C26H25N3O3/c1-18-7-9-19(10-8-18)16-27-25(30)17-29
-24-6-4-3-5-22(24)28-23(15-26(29)31)20-11-13-21(32-2)14-12-20/h3-14H,15-17H2,1
-2H3,(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YFKHNHRZYIUXHK-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 { 38, 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 "427.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CNC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C
4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)CNC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C
4)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 { 71, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.18959167"
}
},
count {
heavy-atom 32,
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
}
}
}