PC-Compounds ::= {
{
id {
id cid 70030521
},
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,
75
},
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,
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,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
36,
37,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
35,
17,
20,
21,
22,
28,
69,
32,
39,
28,
36,
40,
12,
15,
21,
18,
22,
23,
12,
13,
28,
41,
42,
43,
14,
44,
45,
15,
46,
47,
48,
49,
18,
25,
26,
27,
19,
22,
50,
51,
52,
21,
53,
54,
24,
29,
55,
24,
30,
31,
56,
57,
58,
59,
60,
61,
62,
63,
64,
32,
34,
33,
65,
35,
66,
36,
35,
68,
37,
67,
38,
38,
70,
71,
40,
72,
73,
74,
75
},
order {
single,
single,
single,
double,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 28,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 29,
bottom 24,
below 55,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 126647, 10, -4 },
{ 82439, 10, -4 },
{ 681, 10, -2 },
{ 76204, 10, -4 },
{ 231, 10, -2 },
{ 77178, 10, -4 },
{ 381, 10, -2 },
{ 81782, 10, -4 },
{ 531, 10, -2 },
{ 92188, 10, -4 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 91466, 10, -4 },
{ 781, 10, -2 },
{ 94413, 10, -4 },
{ 681, 10, -2 },
{ 92188, 10, -4 },
{ 631, 10, -2 },
{ 82439, 10, -4 },
{ 100006, 10, -4 },
{ 100006, 10, -4 },
{ 101022, 10, -4 },
{ 88518, 10, -4 },
{ 8191, 10, -3 },
{ 331, 10, -2 },
{ 94413, 10, -4 },
{ 108946, 10, -4 },
{ 108946, 10, -4 },
{ 87083, 10, -4 },
{ 118007, 10, -4 },
{ 103969, 10, -4 },
{ 118007, 10, -4 },
{ 89308, 10, -4 },
{ 106194, 10, -4 },
{ 98864, 10, -4 },
{ 69488, 10, -4 },
{ 71806, 10, -4 },
{ 319, 10, -2 },
{ 53926, 10, -4 },
{ 47023, 10, -4 },
{ 2835, 10, -3 },
{ 2835, 10, -3 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 47023, 10, -4 },
{ 53926, 10, -4 },
{ 74801, 10, -4 },
{ 99355, 10, -4 },
{ 88218, 10, -4 },
{ 69177, 10, -4 },
{ 62274, 10, -4 },
{ 86178, 10, -4 },
{ 99195, 10, -4 },
{ 106947, 10, -4 },
{ 102849, 10, -4 },
{ 82594, 10, -4 },
{ 86691, 10, -4 },
{ 94443, 10, -4 },
{ 83738, 10, -4 },
{ 75986, 10, -4 },
{ 80083, 10, -4 },
{ 108874, 10, -4 },
{ 108874, 10, -4 },
{ 108514, 10, -4 },
{ 123364, 10, -4 },
{ 2, 10, 0 },
{ 112119, 10, -4 },
{ 100243, 10, -4 },
{ 63768, 10, -4 },
{ 66151, 10, -4 },
{ 71066, 10, -4 },
{ 65614, 10, -4 }
},
y {
{ 7921, 10, -4 },
{ 6689, 10, -4 },
{ -19641, 10, -4 },
{ -19149, 10, -4 },
{ 634, 10, -3 },
{ 22242, 10, -4 },
{ 15, 10, -1 },
{ 42416, 10, -4 },
{ -10981, 10, -4 },
{ -13556, 10, -4 },
{ -2321, 10, -4 },
{ -2321, 10, -4 },
{ -10981, 10, -4 },
{ -19641, 10, -4 },
{ -19641, 10, -4 },
{ -32861, 10, -4 },
{ -2321, 10, -4 },
{ -23305, 10, -4 },
{ -2321, 10, -4 },
{ 8914, 10, -4 },
{ -10981, 10, -4 },
{ -1133, 10, -3 },
{ -7321, 10, -4 },
{ 2679, 10, -4 },
{ -35808, 10, -4 },
{ -42416, 10, -4 },
{ -29913, 10, -4 },
{ 634, 10, -3 },
{ 18664, 10, -4 },
{ -12667, 10, -4 },
{ 8026, 10, -4 },
{ 25465, 10, -4 },
{ -7529, 10, -4 },
{ 21611, 10, -4 },
{ 2887, 10, -4 },
{ 35214, 10, -4 },
{ 3136, 10, -3 },
{ 38162, 10, -4 },
{ 29268, 10, -4 },
{ 39423, 10, -4 },
{ -2321, 10, -4 },
{ -2, 10, -2 },
{ 3785, 10, -4 },
{ -6996, 10, -4 },
{ -14966, 10, -4 },
{ -21762, 10, -4 },
{ -25747, 10, -4 },
{ -25747, 10, -4 },
{ -21762, 10, -4 },
{ 2929, 10, -4 },
{ -27048, 10, -4 },
{ -23073, 10, -4 },
{ 3785, 10, -4 },
{ -2, 10, -2 },
{ 14925, 10, -4 },
{ -41732, 10, -4 },
{ -37635, 10, -4 },
{ -29883, 10, -4 },
{ -40589, 10, -4 },
{ -48341, 10, -4 },
{ -44244, 10, -4 },
{ -23988, 10, -4 },
{ -28086, 10, -4 },
{ -35838, 10, -4 },
{ -18867, 10, -4 },
{ 14226, 10, -4 },
{ 17394, 10, -4 },
{ -1065, 10, -3 },
{ 11709, 10, -4 },
{ 33188, 10, -4 },
{ 44207, 10, -4 },
{ 31661, 10, -4 },
{ 24042, 10, -4 },
{ 45579, 10, -4 },
{ 39748, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
17,
20,
23,
23,
24,
29,
29,
30,
31,
32,
33,
34,
36,
37
},
aid2 {
28,
19,
55,
24,
30,
31,
32,
34,
33,
35,
36,
35,
37,
38,
38
}
}
}
}
}
},
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 { 942, 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 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 "2021.05.07"
},
value binary '00000371F07B38000400000000000000000000000000000000003C68
81000580000000914000001E02000800000F1EE1982632CE83000600880225D258028208002127
000888014EEE880F273EC5B39F87782AE7E611DAE807DDD1F30E00004120000A40000000824000
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 "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl
)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-ca
rboxylic 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 "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl
)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-piperid
inecarboxylic 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 "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-be
nzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]a
cetyl]piperidine-3-carboxylic 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 "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl
)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-ca
rboxylic 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 "1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5
-yl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]
piperidine-3-carboxylic 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 "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl
)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H35ClN2O7/c1-30(2,3)17-33-22-10-9-19(31)14-21(
22)26(20-7-4-8-23-27(20)39-13-12-38-23)40-24(28(33)35)15-25(34)32-11-5-6-18(16
-32)29(36)37/h4,7-10,14,18,24,26H,5-6,11-13,15-17H2,1-3H3,(H,36,37)/t18?,24-,2
6-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HMBHHRXXOMQWMT-FVKAUKPSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "570.2132792"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.1"
},
{
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)N3CCCC(C3)C(=O
)O)C4=C5C(=CC=C4)OCCO5"
},
{
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@@H](O[C@H](C1=O)CC(=O)N3CCC
C(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5"
},
{
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 "570.2132792"
}
},
count {
heavy-atom 40,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}