PC-Compounds ::= {
{
id {
id cid 70029522
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
34,
34,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
33,
16,
21,
19,
20,
27,
66,
27,
32,
38,
35,
39,
11,
13,
19,
17,
20,
22,
12,
27,
40,
14,
41,
42,
14,
43,
44,
45,
46,
17,
24,
25,
26,
18,
20,
47,
48,
49,
19,
50,
51,
23,
28,
52,
23,
29,
30,
53,
54,
55,
56,
57,
58,
59,
60,
61,
32,
34,
31,
62,
33,
63,
33,
64,
35,
36,
65,
37,
37,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 27,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 18,
bottom 20,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 23,
bottom 28,
below 52,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 108936, 10, -4 },
{ 64727, 10, -4 },
{ 50388, 10, -4 },
{ 58492, 10, -4 },
{ 25909, 10, -4 },
{ 42382, 10, -4 },
{ 93588, 10, -4 },
{ 98038, 10, -4 },
{ 35388, 10, -4 },
{ 74476, 10, -4 },
{ 29511, 10, -4 },
{ 2, 10, 0 },
{ 29511, 10, -4 },
{ 2, 10, 0 },
{ 73754, 10, -4 },
{ 60388, 10, -4 },
{ 76702, 10, -4 },
{ 50388, 10, -4 },
{ 45388, 10, -4 },
{ 64727, 10, -4 },
{ 74476, 10, -4 },
{ 82295, 10, -4 },
{ 82295, 10, -4 },
{ 70807, 10, -4 },
{ 83311, 10, -4 },
{ 64198, 10, -4 },
{ 32601, 10, -4 },
{ 76702, 10, -4 },
{ 91234, 10, -4 },
{ 91234, 10, -4 },
{ 100295, 10, -4 },
{ 86258, 10, -4 },
{ 100295, 10, -4 },
{ 69371, 10, -4 },
{ 88483, 10, -4 },
{ 71596, 10, -4 },
{ 81152, 10, -4 },
{ 103144, 10, -4 },
{ 100264, 10, -4 },
{ 35634, 10, -4 },
{ 18711, 10, -4 },
{ 13834, 10, -4 },
{ 26989, 10, -4 },
{ 3488, 10, -3 },
{ 13834, 10, -4 },
{ 18711, 10, -4 },
{ 5709, 10, -3 },
{ 81644, 10, -4 },
{ 70506, 10, -4 },
{ 44562, 10, -4 },
{ 51465, 10, -4 },
{ 70092, 10, -4 },
{ 64882, 10, -4 },
{ 68979, 10, -4 },
{ 76731, 10, -4 },
{ 81484, 10, -4 },
{ 89235, 10, -4 },
{ 85138, 10, -4 },
{ 66026, 10, -4 },
{ 58274, 10, -4 },
{ 62371, 10, -4 },
{ 91163, 10, -4 },
{ 91163, 10, -4 },
{ 105652, 10, -4 },
{ 63447, 10, -4 },
{ 27825, 10, -4 },
{ 67052, 10, -4 },
{ 82532, 10, -4 },
{ 104971, 10, -4 },
{ 109068, 10, -4 },
{ 101316, 10, -4 },
{ 106308, 10, -4 },
{ 101643, 10, -4 },
{ 94219, 10, -4 }
},
y {
{ 71, 10, -2 },
{ 5869, 10, -4 },
{ 14179, 10, -4 },
{ -19969, 10, -4 },
{ 30551, 10, -4 },
{ 25199, 10, -4 },
{ 13989, 10, -4 },
{ 33487, 10, -4 },
{ 5519, 10, -4 },
{ -14376, 10, -4 },
{ 13609, 10, -4 },
{ 10519, 10, -4 },
{ -2571, 10, -4 },
{ 519, 10, -4 },
{ -33681, 10, -4 },
{ -3141, 10, -4 },
{ -24125, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ -12151, 10, -4 },
{ 8094, 10, -4 },
{ -8141, 10, -4 },
{ 1859, 10, -4 },
{ -43237, 10, -4 },
{ -36628, 10, -4 },
{ -30734, 10, -4 },
{ 2312, 10, -3 },
{ 17843, 10, -4 },
{ -13488, 10, -4 },
{ 7206, 10, -4 },
{ -8349, 10, -4 },
{ 20791, 10, -4 },
{ 2067, 10, -4 },
{ 24645, 10, -4 },
{ 3054, 10, -3 },
{ 34394, 10, -4 },
{ 37342, 10, -4 },
{ 16936, 10, -4 },
{ 43237, 10, -4 },
{ 14579, 10, -4 },
{ 16584, 10, -4 },
{ 9871, 10, -4 },
{ -8235, 10, -4 },
{ -5671, 10, -4 },
{ 1167, 10, -4 },
{ -5545, 10, -4 },
{ 2109, 10, -4 },
{ -27869, 10, -4 },
{ -23893, 10, -4 },
{ -5262, 10, -4 },
{ -9247, 10, -4 },
{ 12478, 10, -4 },
{ -41409, 10, -4 },
{ -49161, 10, -4 },
{ -45064, 10, -4 },
{ -42553, 10, -4 },
{ -38455, 10, -4 },
{ -30703, 10, -4 },
{ -24809, 10, -4 },
{ -28906, 10, -4 },
{ -36658, 10, -4 },
{ -19687, 10, -4 },
{ 13405, 10, -4 },
{ -1147, 10, -3 },
{ 22817, 10, -4 },
{ 36448, 10, -4 },
{ 38611, 10, -4 },
{ 43386, 10, -4 },
{ 11012, 10, -4 },
{ 18764, 10, -4 },
{ 22861, 10, -4 },
{ 41857, 10, -4 },
{ 49281, 10, -4 },
{ 44616, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
16,
21,
22,
22,
23,
28,
28,
29,
30,
31,
32,
34,
35,
36
},
aid2 {
27,
18,
28,
23,
29,
30,
32,
34,
31,
33,
33,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 895, 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 7
},
{
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 '00000371F07B38000400000000000000000000000001600000003060
00000580000000014000001E02000800000E3EE1982632CE83000600880225D258028208002127
00088801CEEE880F2736C5B3BF87702A67E611DAE807DDD1F30E00004120000A40000000824000
148000000000000000'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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethy
lpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid"
},
{
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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethy
lpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-pyrrolidinecarboxylic
acid"
},
{
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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-
dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-car
boxylic acid"
},
{
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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethy
lpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid"
},
{
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 "(2S)-1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dime
thylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pyrrolidine-2-ca
rboxylic acid"
},
{
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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neope
ntyl-5H-4,1-benzoxazepin-3-yl]acetyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H35ClN2O7/c1-29(2,3)16-32-20-12-11-17(30)14-19
(20)25(18-8-6-10-22(37-4)26(18)38-5)39-23(27(32)34)15-24(33)31-13-7-9-21(31)28
(35)36/h6,8,10-12,14,21,23,25H,7,9,13,15-16H2,1-5H3,(H,35,36)/t21-,23?,25?/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QFQSTENEHOTLMM-QDBMRNDTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "558.2132792"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H35ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "559.0"
},
{
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)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC3C(=O)O)
C4=C(C(=CC=C4)OC)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(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC[C@H]3C(=
O)O)C4=C(C(=CC=C4)OC)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 { 106, 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 "558.2132792"
}
},
count {
heavy-atom 39,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}