PC-Compounds ::= {
{
id {
id cid 70031909
},
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,
23,
23,
23,
24,
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,
22,
24,
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,
52,
53,
25,
54,
55,
25,
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
},
tetrahedral {
center 21,
above 22,
top 23,
bottom 31,
below 51,
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
},
conformers {
{
x {
{ 126647, 10, -4 },
{ 82439, 10, -4 },
{ 76204, 10, -4 },
{ 681, 10, -2 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 1113, 10, -2 },
{ 11575, 10, -3 },
{ 92188, 10, -4 },
{ 531, 10, -2 },
{ 87083, 10, -4 },
{ 77334, 10, -4 },
{ 84135, 10, -4 },
{ 94413, 10, -4 },
{ 100006, 10, -4 },
{ 82439, 10, -4 },
{ 781, 10, -2 },
{ 100006, 10, -4 },
{ 92188, 10, -4 },
{ 681, 10, -2 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 381, 10, -2 },
{ 631, 10, -2 },
{ 108946, 10, -4 },
{ 94413, 10, -4 },
{ 108946, 10, -4 },
{ 118007, 10, -4 },
{ 331, 10, -2 },
{ 118007, 10, -4 },
{ 103969, 10, -4 },
{ 87083, 10, -4 },
{ 106194, 10, -4 },
{ 89308, 10, -4 },
{ 98864, 10, -4 },
{ 120855, 10, -4 },
{ 117975, 10, -4 },
{ 84186, 10, -4 },
{ 74925, 10, -4 },
{ 72125, 10, -4 },
{ 80392, 10, -4 },
{ 89652, 10, -4 },
{ 97777, 10, -4 },
{ 100126, 10, -4 },
{ 74801, 10, -4 },
{ 86178, 10, -4 },
{ 62274, 10, -4 },
{ 69177, 10, -4 },
{ 319, 10, -2 },
{ 53926, 10, -4 },
{ 47023, 10, -4 },
{ 2835, 10, -3 },
{ 2835, 10, -3 },
{ 47023, 10, -4 },
{ 53926, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 108874, 10, -4 },
{ 108874, 10, -4 },
{ 123364, 10, -4 },
{ 81158, 10, -4 },
{ 84763, 10, -4 },
{ 2, 10, 0 },
{ 100243, 10, -4 },
{ 122683, 10, -4 },
{ 12678, 10, -3 },
{ 119028, 10, -4 },
{ 12402, 10, -3 },
{ 119355, 10, -4 },
{ 111931, 10, -4 }
},
y {
{ 5723, 10, -4 },
{ 4492, 10, -4 },
{ -21346, 10, -4 },
{ 12802, 10, -4 },
{ 21463, 10, -4 },
{ 30123, 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 },
{ 12802, 10, -4 },
{ 12802, 10, -4 },
{ 4142, 10, -4 },
{ -4518, 10, -4 },
{ -4518, 10, -4 },
{ 4142, 10, -4 },
{ -14865, 10, -4 },
{ 16466, 10, -4 },
{ 5829, 10, -4 },
{ -9726, 10, -4 },
{ 21463, 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 },
{ -26822, 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 },
{ 12802, 10, -4 },
{ 14923, 10, -4 },
{ 18908, 10, -4 },
{ 8127, 10, -4 },
{ 157, 10, -4 },
{ -10624, 10, -4 },
{ -6639, 10, -4 },
{ -6639, 10, -4 },
{ -10624, 10, -4 },
{ -21064, 10, -4 },
{ 12028, 10, -4 },
{ -12847, 10, -4 },
{ 2144, 10, -3 },
{ 37234, 10, -4 },
{ 26832, 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,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
18,
19,
21,
27,
28,
28,
29,
30,
33,
34,
35,
36
},
aid2 {
18,
27,
20,
29,
48,
31,
30,
33,
34,
32,
32,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 901, 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
000888014EEE880F273EC5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000
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-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)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-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-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-1-(cyclopropylmethyl)-5-(2,3-dimeth
oxyphenyl)-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)-7-chloranyl-1-(cyclopropylmethyl)-5-(2,3-dim
ethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-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]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/c1-37-23-7-3-6-20(27(23)38-2)26-21-1
3-19(30)10-11-22(21)32(15-17-8-9-17)28(34)24(39-26)14-25(33)31-12-4-5-18(16-31
)29(35)36/h3,6-7,10-11,13,17-18,24,26H,4-5,8-9,12,14-16H2,1-2H3,(H,35,36)/t18?
,24-,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 "QUJMUHCEZWSSIB-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 { 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
CC(C4)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)N4CCCC(C4)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 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
}
}
}