PC-Compounds ::= {
{
id {
id cid 53029063
},
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
},
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,
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,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
10,
15,
25,
31,
7,
9,
10,
11,
12,
15,
19,
39,
12,
14,
10,
11,
32,
33,
15,
34,
35,
13,
16,
20,
21,
17,
36,
18,
37,
18,
38,
42,
22,
40,
41,
23,
43,
24,
44,
26,
27,
25,
45,
25,
46,
28,
47,
29,
48,
30,
49,
30,
50,
51,
52,
53,
54
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
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 },
{ 80507, 10, -4 },
{ 80507, 10, -4 },
{ 44478, 10, -4 },
{ 42358, 10, -4 },
{ 28816, 10, -4 },
{ 46704, 10, -4 },
{ 36123, 10, -4 },
{ 22582, 10, -4 },
{ 26235, 10, -4 },
{ 56259, 10, -4 },
{ 39373, 10, -4 },
{ 58484, 10, -4 },
{ 41598, 10, -4 },
{ 51154, 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 },
{ 57733, 10, -4 },
{ 38765, 10, -4 },
{ 41114, 10, -4 },
{ 85865, 10, -4 },
{ 48489, 10, -4 },
{ 26551, 10, -4 },
{ 38388, 10, -4 },
{ 16451, 10, -4 },
{ 60804, 10, -4 },
{ 33448, 10, -4 },
{ 64409, 10, -4 },
{ 37053, 10, -4 },
{ 52534, 10, -4 },
{ 17882, 10, -4 },
{ 25918, 10, -4 },
{ 29425, 10, -4 }
},
y {
{ 4831, 10, -4 },
{ 12842, 10, -4 },
{ -5228, 10, -3 },
{ -762, 10, -4 },
{ -23231, 10, -4 },
{ 25539, 10, -4 },
{ -6997, 10, -4 },
{ -11997, 10, -4 },
{ 8988, 10, -4 },
{ -2987, 10, -4 },
{ -21006, 10, -4 },
{ -16996, 10, -4 },
{ -28824, 10, -4 },
{ -165, 10, -3 },
{ 15789, 10, -4 },
{ -22343, 10, -4 },
{ -6788, 10, -4 },
{ -17205, 10, -4 },
{ 3234, 10, -3 },
{ -38133, 10, -4 },
{ -27334, 10, -4 },
{ 4209, 10, -3 },
{ -45952, 10, -4 },
{ -35152, 10, -4 },
{ -44461, 10, -4 },
{ 45037, 10, -4 },
{ 48891, 10, -4 },
{ 54786, 10, -4 },
{ 58641, 10, -4 },
{ 61588, 10, -4 },
{ -61588, 10, -4 },
{ -8131, 10, -4 },
{ -15862, 10, -4 },
{ 6579, 10, -4 },
{ 14196, 10, -4 },
{ 455, 10, -3 },
{ -28543, 10, -4 },
{ -3668, 10, -4 },
{ 27366, 10, -4 },
{ 34749, 10, -4 },
{ 27132, 10, -4 },
{ -20325, 10, -4 },
{ -39057, 10, -4 },
{ -21563, 10, -4 },
{ -51723, 10, -4 },
{ -34228, 10, -4 },
{ 4082, 10, -3 },
{ 47064, 10, -4 },
{ 56614, 10, -4 },
{ 62858, 10, -4 },
{ 67633, 10, -4 },
{ -63853, 10, -4 },
{ -6736, 10, -3 },
{ -59323, 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,
17,
20,
21,
22,
22,
23,
24,
26,
27,
28,
29
},
aid2 {
12,
14,
16,
20,
21,
17,
18,
18,
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 { 65, 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 "2021.10.14"
},
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
00088881BE7C980C66B2C4B1BB94302864D611C8E80798C8A08E20000000000000204000000000
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-benzyl-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 "2021.10.14"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-
(phenylmethyl)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-benzyl-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-benzyl-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 "2021.10.14"
},
value sval "2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepi
n-1-yl]-N-(phenylmethyl)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-benzyl-2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepi
n-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/C25H23N3O3/c1-31-20-13-11-19(12-14-20)22-15-25(30
)28(23-10-6-5-9-21(23)27-22)17-24(29)26-16-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,
(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXNOCCJLJBVNEA-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 { 34, 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 "413.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "413.5"
},
{
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=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCC4=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=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCC4=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 { 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 "413.17394160"
}
},
count {
heavy-atom 31,
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
}
}
}