PC-Compounds ::= {
{
id {
id cid 53029071
},
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,
58,
59,
60,
61,
62,
63
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
15,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
12,
16,
33,
34,
7,
12,
40,
10,
13,
16,
17,
18,
8,
11,
35,
9,
36,
37,
14,
38,
39,
12,
41,
42,
43,
44,
45,
17,
19,
21,
22,
16,
18,
46,
47,
23,
20,
24,
48,
28,
29,
26,
49,
27,
50,
25,
51,
25,
52,
53,
30,
54,
30,
55,
31,
56,
32,
57,
58,
33,
59,
33,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
below 35,
parity any,
type tetrahedral
}
},
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,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 40028, 10, -4 },
{ 38705, 10, -4 },
{ 2, 10, 0 },
{ 51809, 10, -4 },
{ 54689, 10, -4 },
{ 54689, 10, -4 },
{ 44478, 10, -4 },
{ 46704, 10, -4 },
{ 39373, 10, -4 },
{ 56914, 10, -4 },
{ 34922, 10, -4 },
{ 49584, 10, -4 },
{ 62507, 10, -4 },
{ 41598, 10, -4 },
{ 40601, 10, -4 },
{ 4494, 10, -3 },
{ 62507, 10, -4 },
{ 4494, 10, -3 },
{ 71447, 10, -4 },
{ 38705, 10, -4 },
{ 34268, 10, -4 },
{ 51154, 10, -4 },
{ 71447, 10, -4 },
{ 80507, 10, -4 },
{ 80507, 10, -4 },
{ 36493, 10, -4 },
{ 53379, 10, -4 },
{ 42358, 10, -4 },
{ 28816, 10, -4 },
{ 46049, 10, -4 },
{ 36123, 10, -4 },
{ 22582, 10, -4 },
{ 26235, 10, -4 },
{ 23653, 10, -4 },
{ 50403, 10, -4 },
{ 52417, 10, -4 },
{ 50067, 10, -4 },
{ 3366, 10, -3 },
{ 36009, 10, -4 },
{ 57733, 10, -4 },
{ 62627, 10, -4 },
{ 60278, 10, -4 },
{ 33095, 10, -4 },
{ 28998, 10, -4 },
{ 3675, 10, -3 },
{ 35753, 10, -4 },
{ 35753, 10, -4 },
{ 71375, 10, -4 },
{ 28343, 10, -4 },
{ 55699, 10, -4 },
{ 71375, 10, -4 },
{ 85865, 10, -4 },
{ 85865, 10, -4 },
{ 31948, 10, -4 },
{ 59304, 10, -4 },
{ 48489, 10, -4 },
{ 26551, 10, -4 },
{ 47428, 10, -4 },
{ 38388, 10, -4 },
{ 16451, 10, -4 },
{ 17882, 10, -4 },
{ 25918, 10, -4 },
{ 29425, 10, -4 }
},
y {
{ 4566, 10, -4 },
{ -3444, 10, -4 },
{ -60555, 10, -4 },
{ 17263, 10, -4 },
{ -9037, 10, -4 },
{ -31507, 10, -4 },
{ 24065, 10, -4 },
{ 33814, 10, -4 },
{ 40616, 10, -4 },
{ 712, 10, -4 },
{ 21117, 10, -4 },
{ 7514, 10, -4 },
{ -15272, 10, -4 },
{ 50365, 10, -4 },
{ -20272, 10, -4 },
{ -11262, 10, -4 },
{ -25272, 10, -4 },
{ -29282, 10, -4 },
{ -9925, 10, -4 },
{ -371, 10, -2 },
{ 57167, 10, -4 },
{ 53313, 10, -4 },
{ -30619, 10, -4 },
{ -15064, 10, -4 },
{ -2548, 10, -3 },
{ 66916, 10, -4 },
{ 63062, 10, -4 },
{ -46409, 10, -4 },
{ -3561, 10, -3 },
{ 69864, 10, -4 },
{ -54227, 10, -4 },
{ -43428, 10, -4 },
{ -52737, 10, -4 },
{ -69864, 10, -4 },
{ 25892, 10, -4 },
{ 31406, 10, -4 },
{ 39022, 10, -4 },
{ 43024, 10, -4 },
{ 35408, 10, -4 },
{ 19091, 10, -4 },
{ -1696, 10, -4 },
{ 592, 10, -3 },
{ 27042, 10, -4 },
{ 1929, 10, -3 },
{ 15193, 10, -4 },
{ -16406, 10, -4 },
{ -24138, 10, -4 },
{ -3726, 10, -4 },
{ 55339, 10, -4 },
{ 49096, 10, -4 },
{ -36818, 10, -4 },
{ -11943, 10, -4 },
{ -28601, 10, -4 },
{ 71133, 10, -4 },
{ 6489, 10, -3 },
{ -47333, 10, -4 },
{ -29838, 10, -4 },
{ 75908, 10, -4 },
{ -59998, 10, -4 },
{ -42504, 10, -4 },
{ -72129, 10, -4 },
{ -75635, 10, -4 },
{ -67599, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
13,
13,
14,
14,
17,
19,
20,
20,
21,
22,
23,
24,
26,
27,
28,
29,
31,
32
},
aid2 {
11,
17,
19,
21,
22,
23,
24,
28,
29,
26,
27,
25,
25,
30,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 71, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
C0000400000000015000001E00100000000C2CC1980632C683C00400A803257254008208002122
00088881BE7C980C66B2C4B1BB94302864D611C8E80798C8A08E20000000000000204000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
(1-methyl-3-phenyl-propyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
(4-phenylbutan-2-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1
-yl]-N-(4-phenylbutan-2-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
(4-phenylbutan-2-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepi
n-1-yl]-N-(4-phenylbutan-2-yl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-1-yl]-N
-(1-methyl-3-phenyl-propyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H29N3O3/c1-20(12-13-21-8-4-3-5-9-21)29-27(32)1
9-31-26-11-7-6-10-24(26)30-25(18-28(31)33)22-14-16-23(34-2)17-15-22/h3-11,14-1
7,20H,12-13,18-19H2,1-2H3,(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LJOGVYGVDKMCJA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=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 "2021.05.07"
},
value sval "CC(CCC1=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 "2021.05.07"
},
value fval { 71, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.22089180"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}