PC-Compounds ::= {
{
id {
id cid 51361492
},
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,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
34,
35,
36,
36,
37,
37,
38,
39,
39,
39
},
aid2 {
10,
12,
33,
39,
8,
11,
12,
10,
14,
41,
9,
15,
25,
35,
9,
10,
40,
13,
18,
19,
16,
20,
21,
15,
22,
23,
17,
24,
25,
30,
28,
42,
29,
43,
26,
44,
27,
45,
31,
46,
32,
47,
35,
48,
36,
33,
49,
33,
50,
34,
51,
34,
52,
37,
53,
32,
54,
55,
56,
57,
38,
58,
38,
59,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 10,
below 40,
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 {
{ 63451, 10, -4 },
{ 4861, 10, -3 },
{ 70683, 10, -4 },
{ 55347, 10, -4 },
{ 79435, 10, -4 },
{ 79435, 10, -4 },
{ 20347, 10, -4 },
{ 65347, 10, -4 },
{ 69685, 10, -4 },
{ 69685, 10, -4 },
{ 50347, 10, -4 },
{ 50347, 10, -4 },
{ 69935, 10, -4 },
{ 87253, 10, -4 },
{ 87253, 10, -4 },
{ 40347, 10, -4 },
{ 35347, 10, -4 },
{ 40347, 10, -4 },
{ 55347, 10, -4 },
{ 78718, 10, -4 },
{ 61401, 10, -4 },
{ 96192, 10, -4 },
{ 96192, 10, -4 },
{ 35347, 10, -4 },
{ 25347, 10, -4 },
{ 78967, 10, -4 },
{ 61651, 10, -4 },
{ 35347, 10, -4 },
{ 50347, 10, -4 },
{ 40693, 10, -4 },
{ 105253, 10, -4 },
{ 105253, 10, -4 },
{ 70434, 10, -4 },
{ 40347, 10, -4 },
{ 25347, 10, -4 },
{ 2, 10, 0 },
{ 35555, 10, -4 },
{ 25138, 10, -4 },
{ 79465, 10, -4 },
{ 62048, 10, -4 },
{ 80814, 10, -4 },
{ 37247, 10, -4 },
{ 61547, 10, -4 },
{ 84008, 10, -4 },
{ 55956, 10, -4 },
{ 96121, 10, -4 },
{ 96121, 10, -4 },
{ 38447, 10, -4 },
{ 84412, 10, -4 },
{ 5636, 10, -3 },
{ 29147, 10, -4 },
{ 53447, 10, -4 },
{ 46893, 10, -4 },
{ 110611, 10, -4 },
{ 110611, 10, -4 },
{ 37247, 10, -4 },
{ 22247, 10, -4 },
{ 138, 10, -2 },
{ 38675, 10, -4 },
{ 22018, 10, -4 },
{ 765, 10, -2 },
{ 8491, 10, -3 },
{ 8243, 10, -3 }
},
y {
{ 30728, 10, -4 },
{ -4609, 10, -4 },
{ -35098, 10, -4 },
{ 139, 10, -2 },
{ 25134, 10, -4 },
{ 2665, 10, -4 },
{ 5239, 10, -4 },
{ 139, 10, -2 },
{ 489, 10, -3 },
{ 22909, 10, -4 },
{ 2256, 10, -3 },
{ 5239, 10, -4 },
{ -5107, 10, -4 },
{ 189, 10, -2 },
{ 8899, 10, -4 },
{ 5239, 10, -4 },
{ -3421, 10, -4 },
{ 2256, 10, -3 },
{ 3122, 10, -3 },
{ -9889, 10, -4 },
{ -10321, 10, -4 },
{ 24246, 10, -4 },
{ 3553, 10, -4 },
{ 139, 10, -2 },
{ -3421, 10, -4 },
{ -19886, 10, -4 },
{ -20318, 10, -4 },
{ 3122, 10, -3 },
{ 3988, 10, -3 },
{ -12361, 10, -4 },
{ 19108, 10, -4 },
{ 8691, 10, -4 },
{ -25101, 10, -4 },
{ 3988, 10, -3 },
{ 139, 10, -2 },
{ -12361, 10, -4 },
{ -21421, 10, -4 },
{ -21421, 10, -4 },
{ -3988, 10, -3 },
{ 19149, 10, -4 },
{ 31179, 10, -4 },
{ 1719, 10, -3 },
{ 3122, 10, -3 },
{ -6656, 10, -4 },
{ -7356, 10, -4 },
{ 30446, 10, -4 },
{ -2647, 10, -4 },
{ 19269, 10, -4 },
{ -22852, 10, -4 },
{ -23551, 10, -4 },
{ 3122, 10, -3 },
{ 4525, 10, -3 },
{ -12289, 10, -4 },
{ 22228, 10, -4 },
{ 5571, 10, -4 },
{ 4525, 10, -3 },
{ 19269, 10, -4 },
{ -12289, 10, -4 },
{ -26778, 10, -4 },
{ -26778, 10, -4 },
{ -45325, 10, -4 },
{ -42845, 10, -4 },
{ -34435, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
36,
37
},
aid2 {
25,
35,
4,
18,
19,
20,
21,
15,
22,
23,
17,
24,
25,
30,
28,
29,
26,
27,
31,
32,
35,
36,
33,
33,
34,
34,
37,
32,
38,
38
}
}
}
}
}
},
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 { 894, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07FB0000000000000000000000000000000000000003C60
C1820400000000B1F400001E00100000000C2CC19E063EC6F3C81400A803357754008288203522
2008D821BE7CD80C66F2C4B5BB94312864D611C8E9879CC8E08EA0000000000200204000000000
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-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-phenyl-quinoline-4-carboxamide"
},
{
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-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-phenyl-4-quinolinecarboxamide"
},
{
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-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzod
iazepin-3-yl]-N-phenylquinoline-4-carboxamide"
},
{
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-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-phenylquinoline-4-carboxamide"
},
{
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-[4-(4-methoxyphenyl)-2-oxidanylidene-1,3-dihydro-1,5-ben
zodiazepin-3-yl]-N-phenyl-quinoline-4-carboxamide"
},
{
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-keto-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepi
n-3-yl]-N-phenyl-cinchoninamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H24N4O3/c1-39-23-17-15-21(16-18-23)29-30(31(37
)35-28-14-8-7-13-27(28)34-29)36(22-9-3-2-4-10-22)32(38)25-19-20-33-26-12-6-5-1
1-24(25)26/h2-20,30H,1H3,(H,35,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYMPGAJCNHMKBQ-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 { 55, 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 "512.18484064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H24N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(C4=CC=CC=C4)C(=O)C
5=CC=NC6=CC=CC=C56"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(C4=CC=CC=C4)C(=O)C
5=CC=NC6=CC=CC=C56"
},
{
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 { 839, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.18484064"
}
},
count {
heavy-atom 39,
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
}
}
}