PC-Compounds ::= {
{
id {
id cid 70031129
},
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
},
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
}
},
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
},
aid2 {
35,
17,
20,
21,
22,
28,
68,
32,
39,
28,
36,
39,
12,
15,
21,
18,
22,
23,
12,
13,
28,
40,
41,
42,
14,
43,
44,
15,
45,
46,
47,
48,
18,
25,
26,
27,
19,
22,
49,
50,
51,
21,
52,
53,
24,
29,
54,
24,
30,
31,
55,
56,
57,
58,
59,
60,
61,
62,
63,
32,
34,
33,
64,
35,
65,
36,
35,
66,
37,
67,
38,
38,
69,
70,
71,
72
},
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
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 28,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 22,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 29,
bottom 24,
below 54,
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
},
conformers {
{
x {
{ 126647, 10, -4 },
{ 82439, 10, -4 },
{ 681, 10, -2 },
{ 76204, 10, -4 },
{ 231, 10, -2 },
{ 7718, 10, -3 },
{ 381, 10, -2 },
{ 80761, 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 },
{ 73281, 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 },
{ 123364, 10, -4 },
{ 108514, 10, -4 },
{ 2, 10, 0 },
{ 112119, 10, -4 },
{ 100243, 10, -4 },
{ 6971, 10, -3 },
{ 67865, 10, -4 }
},
y {
{ 8983, 10, -4 },
{ 7752, 10, -4 },
{ -18578, 10, -4 },
{ -18086, 10, -4 },
{ 7402, 10, -4 },
{ 25662, 10, -4 },
{ 16062, 10, -4 },
{ 41354, 10, -4 },
{ -9918, 10, -4 },
{ -12493, 10, -4 },
{ -1258, 10, -4 },
{ -1258, 10, -4 },
{ -9918, 10, -4 },
{ -18578, 10, -4 },
{ -18578, 10, -4 },
{ -31798, 10, -4 },
{ -1258, 10, -4 },
{ -22242, 10, -4 },
{ -1258, 10, -4 },
{ 9977, 10, -4 },
{ -9918, 10, -4 },
{ -10268, 10, -4 },
{ -6258, 10, -4 },
{ 3742, 10, -4 },
{ -34745, 10, -4 },
{ -41354, 10, -4 },
{ -2885, 10, -3 },
{ 7402, 10, -4 },
{ 19726, 10, -4 },
{ -11605, 10, -4 },
{ 9089, 10, -4 },
{ 26528, 10, -4 },
{ -6466, 10, -4 },
{ 22674, 10, -4 },
{ 395, 10, -3 },
{ 36277, 10, -4 },
{ 32423, 10, -4 },
{ 39225, 10, -4 },
{ 34807, 10, -4 },
{ -1258, 10, -4 },
{ 863, 10, -4 },
{ 4848, 10, -4 },
{ -5933, 10, -4 },
{ -13904, 10, -4 },
{ -20699, 10, -4 },
{ -24684, 10, -4 },
{ -24684, 10, -4 },
{ -20699, 10, -4 },
{ 3992, 10, -4 },
{ -25986, 10, -4 },
{ -2201, 10, -3 },
{ 4848, 10, -4 },
{ 863, 10, -4 },
{ 15987, 10, -4 },
{ -4067, 10, -3 },
{ -36572, 10, -4 },
{ -2882, 10, -3 },
{ -39526, 10, -4 },
{ -47278, 10, -4 },
{ -43181, 10, -4 },
{ -22926, 10, -4 },
{ -27023, 10, -4 },
{ -34775, 10, -4 },
{ -17804, 10, -4 },
{ 15288, 10, -4 },
{ -9587, 10, -4 },
{ 18457, 10, -4 },
{ 12772, 10, -4 },
{ 3425, 10, -3 },
{ 45269, 10, -4 },
{ 39876, 10, -4 },
{ 31789, 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,
54,
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 { 926, 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 '00000371F07B38000400000000000000000000000001200000003C60
80000580000048014000001E02000800000F1EE1982732CE83000600880225D258028208002127
000888014EEE881F273EC5B39FA7702A67E611DEE807DDD1F30E00004120000A40000000824000
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)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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 "1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-piperidinecarboxyli
c 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)-5-(1,3-benzodioxol-4-yl)-7-chl
oro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperi
dine-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)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dim
ethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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 "1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloranyl-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)-5-(1,3-benzodioxol-4-yl)-7-chloro-2-keto-1-n
eopentyl-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/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(
21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31
)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,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 "USPNYRQDDYXHAN-FVLVVDFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "556.1976291"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.0"
},
{
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)N3CCCC(C3)C(=O
)O)C4=C5C(=CC=C4)OCO5"
},
{
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)OCO5"
},
{
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 "556.1976291"
}
},
count {
heavy-atom 39,
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
}
}
}