PC-Compounds ::= {
{
id {
id cid 57345707
},
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
},
element {
cl,
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
34
},
aid2 {
30,
9,
15,
13,
26,
10,
11,
13,
12,
20,
47,
18,
26,
53,
33,
34,
10,
12,
35,
36,
37,
16,
17,
38,
39,
40,
14,
15,
19,
18,
41,
42,
43,
44,
45,
46,
21,
22,
48,
23,
49,
50,
22,
51,
52,
24,
25,
27,
54,
28,
55,
29,
30,
56,
30,
57,
31,
32,
33,
58,
34,
59,
60,
61
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 12,
bottom 10,
below 35,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 91661, 10, -4 },
{ 93886, 10, -4 },
{ 125622, 10, -4 },
{ 81911, 10, -4 },
{ 65788, 10, -4 },
{ 108303, 10, -4 },
{ 116558, 10, -4 },
{ 81911, 10, -4 },
{ 77572, 10, -4 },
{ 75676, 10, -4 },
{ 75676, 10, -4 },
{ 91661, 10, -4 },
{ 99479, 10, -4 },
{ 99479, 10, -4 },
{ 65788, 10, -4 },
{ 7933, 10, -3 },
{ 108418, 10, -4 },
{ 108418, 10, -4 },
{ 59553, 10, -4 },
{ 117479, 10, -4 },
{ 117479, 10, -4 },
{ 49665, 10, -4 },
{ 46011, 10, -4 },
{ 4343, 10, -3 },
{ 116905, 10, -4 },
{ 36123, 10, -4 },
{ 33542, 10, -4 },
{ 116789, 10, -4 },
{ 29888, 10, -4 },
{ 125391, 10, -4 },
{ 108071, 10, -4 },
{ 125275, 10, -4 },
{ 107956, 10, -4 },
{ 83959, 10, -4 },
{ 72725, 10, -4 },
{ 72725, 10, -4 },
{ 81807, 10, -4 },
{ 81121, 10, -4 },
{ 73702, 10, -4 },
{ 66712, 10, -4 },
{ 59657, 10, -4 },
{ 64864, 10, -4 },
{ 73558, 10, -4 },
{ 81595, 10, -4 },
{ 85101, 10, -4 },
{ 63523, 10, -4 },
{ 108347, 10, -4 },
{ 64998, 10, -4 },
{ 57579, 10, -4 },
{ 122836, 10, -4 },
{ 122836, 10, -4 },
{ 102898, 10, -4 },
{ 49877, 10, -4 },
{ 45695, 10, -4 },
{ 33858, 10, -4 },
{ 29676, 10, -4 },
{ 130796, 10, -4 },
{ 102738, 10, -4 },
{ 130608, 10, -4 },
{ 102551, 10, -4 }
},
y {
{ 2541, 10, -4 },
{ -3419, 10, -4 },
{ -35638, 10, -4 },
{ 5893, 10, -4 },
{ -23663, 10, -4 },
{ 684, 10, -4 },
{ 5692, 10, -4 },
{ 4079, 10, -3 },
{ -5644, 10, -4 },
{ -14654, 10, -4 },
{ -31481, 10, -4 },
{ 2174, 10, -4 },
{ -25888, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ -29991, 10, -4 },
{ -4079, 10, -3 },
{ -4307, 10, -4 },
{ -25, 10, -1 },
{ 8502, 10, -4 },
{ -9445, 10, -4 },
{ -19862, 10, -4 },
{ 7012, 10, -4 },
{ -2297, 10, -4 },
{ 1483, 10, -3 },
{ 10792, 10, -4 },
{ -3787, 10, -4 },
{ 1334, 10, -3 },
{ 20792, 10, -4 },
{ 4031, 10, -4 },
{ 25891, 10, -4 },
{ 25691, 10, -4 },
{ 35891, 10, -4 },
{ 3569, 10, -3 },
{ 208, 10, -4 },
{ -10788, 10, -4 },
{ -18519, 10, -4 },
{ -32406, 10, -4 },
{ 514, 10, -3 },
{ 8052, 10, -4 },
{ -2386, 10, -3 },
{ -29067, 10, -4 },
{ -36122, 10, -4 },
{ -43055, 10, -4 },
{ -46562, 10, -4 },
{ -38525, 10, -4 },
{ -5087, 10, -4 },
{ -312, 10, -2 },
{ 11468, 10, -4 },
{ 1438, 10, -3 },
{ -6325, 10, -4 },
{ -22982, 10, -4 },
{ 873, 10, -3 },
{ -7144, 10, -4 },
{ 20602, 10, -4 },
{ -9559, 10, -4 },
{ 18187, 10, -4 },
{ 22854, 10, -4 },
{ 22529, 10, -4 },
{ 39053, 10, -4 },
{ 38728, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
14,
14,
15,
18,
19,
21,
23,
23,
24,
25,
27,
28,
29,
29,
31,
32
},
aid2 {
33,
34,
12,
15,
19,
18,
21,
22,
22,
24,
25,
27,
28,
30,
30,
31,
32,
33,
34
}
}
}
}
}
},
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 { 679, 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 2
},
{
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 7
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C60
8000058000000001D000001E02100000000C3EE19A263EC693C81400A802357754008288203527
2008D8A13D6ED80E2676C5F79B873968E6F611D8E9879CC8208E04000040000810000800008000
102000000000000000'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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-4-isopropy
l-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-pr
opan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]-4-pyridinecarboxamide"
},
{
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-[(2S)-2-[[(4-chlorophenyl)methylamino]meth
yl]-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxami
de"
},
{
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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxo-4-pr
opan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-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-[(2S)-2-[[(4-chlorophenyl)methylamino]methyl]-5-oxidanyl
idene-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-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-[(2S)-2-[[(4-chlorobenzyl)amino]methyl]-4-isopropyl-5-ke
to-2,3-dihydro-1,4-benzoxazepin-9-yl]isonicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H27ClN4O3/c1-17(2)31-16-21(15-29-14-18-6-8-20(
27)9-7-18)34-24-22(26(31)33)4-3-5-23(24)30-25(32)19-10-12-28-13-11-19/h3-13,17
,21,29H,14-16H2,1-2H3,(H,30,32)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FKNLMTZVXFLECR-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "478.1771684"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H27ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CC(OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CNCC4=CC=C(C
=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C[C@@H](OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CNCC4=C
C=C(C=C4)Cl"
},
{
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 { 836, 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 "478.1771684"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}