PC-Compounds ::= {
{
id {
id cid 53029023
},
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,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
10,
14,
31,
32,
7,
9,
10,
11,
12,
14,
16,
39,
12,
15,
10,
11,
33,
34,
14,
35,
36,
13,
17,
22,
23,
20,
37,
18,
19,
21,
38,
24,
26,
25,
27,
21,
40,
41,
29,
42,
30,
43,
28,
44,
28,
45,
46,
47,
48,
49,
50,
51,
52,
31,
53,
31,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 },
{ 49584, 10, -4 },
{ 71447, 10, -4 },
{ 44478, 10, -4 },
{ 71447, 10, -4 },
{ 34922, 10, -4 },
{ 46704, 10, -4 },
{ 80507, 10, -4 },
{ 80507, 10, -4 },
{ 28816, 10, -4 },
{ 42358, 10, -4 },
{ 27592, 10, -4 },
{ 39373, 10, -4 },
{ 32697, 10, -4 },
{ 56259, 10, -4 },
{ 29817, 10, -4 },
{ 22582, 10, -4 },
{ 36123, 10, -4 },
{ 26235, 10, -4 },
{ 23653, 10, -4 },
{ 35753, 10, -4 },
{ 35753, 10, -4 },
{ 62627, 10, -4 },
{ 60278, 10, -4 },
{ 71375, 10, -4 },
{ 71375, 10, -4 },
{ 57733, 10, -4 },
{ 85865, 10, -4 },
{ 85865, 10, -4 },
{ 26551, 10, -4 },
{ 48489, 10, -4 },
{ 21668, 10, -4 },
{ 40753, 10, -4 },
{ 26653, 10, -4 },
{ 31318, 10, -4 },
{ 38742, 10, -4 },
{ 58087, 10, -4 },
{ 62184, 10, -4 },
{ 54432, 10, -4 },
{ 25272, 10, -4 },
{ 16451, 10, -4 },
{ 38388, 10, -4 },
{ 17882, 10, -4 },
{ 25918, 10, -4 },
{ 29425, 10, -4 }
},
y {
{ 1118, 10, -3 },
{ 1919, 10, -3 },
{ -45931, 10, -4 },
{ 5587, 10, -4 },
{ -16883, 10, -4 },
{ 31887, 10, -4 },
{ -648, 10, -4 },
{ -5648, 10, -4 },
{ 15336, 10, -4 },
{ 3362, 10, -4 },
{ -14658, 10, -4 },
{ -10648, 10, -4 },
{ -22476, 10, -4 },
{ 22138, 10, -4 },
{ 4698, 10, -4 },
{ 38689, 10, -4 },
{ -15995, 10, -4 },
{ 35741, 10, -4 },
{ 48438, 10, -4 },
{ -44, 10, -3 },
{ -10856, 10, -4 },
{ -20986, 10, -4 },
{ -31785, 10, -4 },
{ 42543, 10, -4 },
{ 5524, 10, -3 },
{ 25992, 10, -4 },
{ 51386, 10, -4 },
{ 52292, 10, -4 },
{ -28804, 10, -4 },
{ -39603, 10, -4 },
{ -38113, 10, -4 },
{ -5524, 10, -3 },
{ -1782, 10, -4 },
{ -9514, 10, -4 },
{ 12928, 10, -4 },
{ 20544, 10, -4 },
{ 10898, 10, -4 },
{ -22194, 10, -4 },
{ 33714, 10, -4 },
{ 2681, 10, -4 },
{ -13977, 10, -4 },
{ -15214, 10, -4 },
{ -32709, 10, -4 },
{ 40716, 10, -4 },
{ 61284, 10, -4 },
{ 27372, 10, -4 },
{ 19947, 10, -4 },
{ 24612, 10, -4 },
{ 45461, 10, -4 },
{ 53213, 10, -4 },
{ 5731, 10, -3 },
{ 56509, 10, -4 },
{ -2788, 10, -3 },
{ -45375, 10, -4 },
{ -57505, 10, -4 },
{ -61011, 10, -4 },
{ -52975, 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,
15,
16,
16,
17,
18,
19,
20,
22,
23,
24,
25,
29,
30
},
aid2 {
12,
15,
17,
22,
23,
20,
18,
19,
21,
24,
25,
21,
29,
30,
28,
28,
31,
31
}
}
}
}
}
},
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 { 69, 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 5
},
{
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
C0000400000000015000001E00100000000C0CC1980632C683C00400A803257254008208002122
00088801BE7C980C66B2C4B1BB94302864D611C8E80798C8E08E20000200000200204000040000
040040000000000000'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 "N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5
-benzodiazepin-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 "2021.05.07"
},
value sval "N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5
-benzodiazepin-1-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 "N-(2,6-dimethylphenyl)-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 "2021.05.07"
},
value sval "N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5
-benzodiazepin-1-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 "N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxidanylid
ene-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 "2021.05.07"
},
value sval "N-(2,6-dimethylphenyl)-2-[2-keto-4-(4-methoxyphenyl)-3H-1,
5-benzodiazepin-1-yl]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/C26H25N3O3/c1-17-7-6-8-18(2)26(17)28-24(30)16-29-
23-10-5-4-9-21(23)27-22(15-25(29)31)19-11-13-20(32-3)14-12-19/h4-14H,15-16H2,1
-3H3,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VXLYQUQERQHQIV-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 { 42, 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 "427.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CC=C1)C)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 "CC1=C(C(=CC=C1)C)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 "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
}
}
}