PC-Compounds ::= {
{
id {
id cid 70032210
},
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,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
33,
34,
34,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
32,
17,
19,
16,
26,
31,
65,
31,
33,
38,
35,
39,
14,
15,
16,
24,
25,
26,
12,
13,
14,
40,
13,
41,
42,
43,
44,
45,
46,
18,
27,
17,
20,
47,
19,
29,
28,
48,
26,
49,
50,
22,
23,
31,
51,
24,
52,
53,
25,
54,
55,
56,
57,
58,
59,
30,
60,
33,
34,
32,
61,
32,
62,
35,
36,
63,
37,
37,
64,
66,
67,
68,
69,
70,
71,
72
},
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,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 20,
bottom 16,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 28,
bottom 18,
below 48,
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 {
{ 134747, 10, -4 },
{ 90539, 10, -4 },
{ 84304, 10, -4 },
{ 762, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 1194, 10, -2 },
{ 12385, 10, -3 },
{ 100288, 10, -4 },
{ 612, 10, -2 },
{ 95183, 10, -4 },
{ 85434, 10, -4 },
{ 92235, 10, -4 },
{ 102513, 10, -4 },
{ 108106, 10, -4 },
{ 90539, 10, -4 },
{ 862, 10, -2 },
{ 108106, 10, -4 },
{ 100288, 10, -4 },
{ 762, 10, -2 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 712, 10, -2 },
{ 117046, 10, -4 },
{ 102513, 10, -4 },
{ 117046, 10, -4 },
{ 126107, 10, -4 },
{ 312, 10, -2 },
{ 126107, 10, -4 },
{ 112069, 10, -4 },
{ 95183, 10, -4 },
{ 114294, 10, -4 },
{ 97408, 10, -4 },
{ 106964, 10, -4 },
{ 128955, 10, -4 },
{ 126075, 10, -4 },
{ 100433, 10, -4 },
{ 83025, 10, -4 },
{ 80225, 10, -4 },
{ 88492, 10, -4 },
{ 97752, 10, -4 },
{ 105877, 10, -4 },
{ 108226, 10, -4 },
{ 82901, 10, -4 },
{ 94278, 10, -4 },
{ 70374, 10, -4 },
{ 77277, 10, -4 },
{ 381, 10, -2 },
{ 47277, 10, -4 },
{ 40374, 10, -4 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 62026, 10, -4 },
{ 55123, 10, -4 },
{ 55123, 10, -4 },
{ 62026, 10, -4 },
{ 116974, 10, -4 },
{ 116974, 10, -4 },
{ 131464, 10, -4 },
{ 89258, 10, -4 },
{ 92863, 10, -4 },
{ 2, 10, 0 },
{ 108343, 10, -4 },
{ 130783, 10, -4 },
{ 13488, 10, -3 },
{ 127128, 10, -4 },
{ 13212, 10, -3 },
{ 127455, 10, -4 },
{ 120031, 10, -4 }
},
y {
{ 5723, 10, -4 },
{ 4492, 10, -4 },
{ -21346, 10, -4 },
{ 12802, 10, -4 },
{ 12802, 10, -4 },
{ -4518, 10, -4 },
{ 12612, 10, -4 },
{ 3211, 10, -3 },
{ -15753, 10, -4 },
{ 4142, 10, -4 },
{ -32304, 10, -4 },
{ -34529, 10, -4 },
{ -4186, 10, -3 },
{ -25502, 10, -4 },
{ -9518, 10, -4 },
{ -13528, 10, -4 },
{ -4518, 10, -4 },
{ 482, 10, -4 },
{ 6717, 10, -4 },
{ -4518, 10, -4 },
{ 4142, 10, -4 },
{ 12802, 10, -4 },
{ -4518, 10, -4 },
{ 12802, 10, -4 },
{ -4518, 10, -4 },
{ 4142, 10, -4 },
{ -14865, 10, -4 },
{ 16466, 10, -4 },
{ 5829, 10, -4 },
{ -9726, 10, -4 },
{ 4142, 10, -4 },
{ 69, 10, -3 },
{ 19414, 10, -4 },
{ 23268, 10, -4 },
{ 29163, 10, -4 },
{ 33017, 10, -4 },
{ 35965, 10, -4 },
{ 1556, 10, -3 },
{ 4186, 10, -3 },
{ -35603, 10, -4 },
{ -28816, 10, -4 },
{ -37893, 10, -4 },
{ -46802, 10, -4 },
{ -44688, 10, -4 },
{ -3071, 10, -3 },
{ -23094, 10, -4 },
{ 732, 10, -4 },
{ 12727, 10, -4 },
{ -6639, 10, -4 },
{ -10624, 10, -4 },
{ -1227, 10, -4 },
{ 18908, 10, -4 },
{ 14923, 10, -4 },
{ -6639, 10, -4 },
{ -10624, 10, -4 },
{ 14923, 10, -4 },
{ 18908, 10, -4 },
{ -10624, 10, -4 },
{ -6639, 10, -4 },
{ -21064, 10, -4 },
{ 12028, 10, -4 },
{ -12847, 10, -4 },
{ 2144, 10, -3 },
{ 37234, 10, -4 },
{ 12802, 10, -4 },
{ 42009, 10, -4 },
{ 9635, 10, -4 },
{ 17387, 10, -4 },
{ 21484, 10, -4 },
{ 4048, 10, -3 },
{ 47904, 10, -4 },
{ 43239, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
18,
19,
27,
28,
28,
29,
30,
33,
34,
35,
36
},
aid2 {
18,
27,
20,
29,
48,
30,
33,
34,
32,
32,
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 { 893, 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 '00000371F07B38000400000000000000000018000000000000003C60
80000580000000014000001E02000800000D1EE1982632CE83000600880225D258028208002127
000888014EEE880F2736C5B39F87702A67E611DAE807F5D0F30E00004120000A40000000824000
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-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-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)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic
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-1-(cyclopropylmethyl)
-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidi
ne-4-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-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-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)-7-chloranyl-1-(cyclopropylmethyl)-5-(2,3-dim
ethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-c
arboxylic 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-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic 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/c1-37-23-5-3-4-20(27(23)38-2)26-21-1
4-19(30)8-9-22(21)32(16-17-6-7-17)28(34)24(39-26)15-25(33)31-12-10-18(11-13-31
)29(35)36/h3-5,8-9,14,17-18,24,26H,6-7,10-13,15-16H2,1-2H3,(H,35,36)/t24-,26-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VEDDNDQDWWTNFO-AHWVRZQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N(C(=O)C(O2)CC(=O)N4CC
C(CC4)C(=O)O)CC5CC5"
},
{
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=CC(=C1OC)[C@H]2C3=C(C=CC(=C3)Cl)N(C(=O)[C@@H](O2)C
C(=O)N4CCC(CC4)C(=O)O)CC5CC5"
},
{
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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}