PC-Compounds ::= {
{
id {
id cid 70035895
},
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,
76,
77,
78,
79
},
element {
cl,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
30,
31,
31,
32,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
28,
17,
18,
15,
33,
21,
30,
40,
29,
32,
41,
33,
42,
79,
42,
14,
16,
21,
29,
36,
61,
14,
15,
19,
20,
43,
44,
45,
46,
22,
25,
21,
23,
47,
22,
24,
48,
49,
50,
51,
52,
53,
54,
26,
29,
55,
56,
30,
31,
27,
57,
28,
58,
28,
59,
32,
34,
60,
35,
38,
35,
62,
63,
37,
64,
65,
39,
66,
67,
68,
69,
70,
42,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 21,
bottom 23,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 22,
bottom 24,
below 48,
parity clockwise,
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,
76,
77,
78,
79
},
conformers {
{
x {
{ 134747, 10, -4 },
{ 90539, 10, -4 },
{ 10342, 10, -3 },
{ 8123, 10, -3 },
{ 1194, 10, -2 },
{ 762, 10, -2 },
{ 12385, 10, -3 },
{ 90723, 10, -4 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 100288, 10, -4 },
{ 612, 10, -2 },
{ 99566, 10, -4 },
{ 102513, 10, -4 },
{ 96618, 10, -4 },
{ 108106, 10, -4 },
{ 862, 10, -2 },
{ 100288, 10, -4 },
{ 109122, 10, -4 },
{ 9001, 10, -3 },
{ 90539, 10, -4 },
{ 108106, 10, -4 },
{ 762, 10, -2 },
{ 102513, 10, -4 },
{ 117046, 10, -4 },
{ 117046, 10, -4 },
{ 126107, 10, -4 },
{ 126107, 10, -4 },
{ 712, 10, -2 },
{ 112069, 10, -4 },
{ 95183, 10, -4 },
{ 114294, 10, -4 },
{ 100473, 10, -4 },
{ 97408, 10, -4 },
{ 106964, 10, -4 },
{ 562, 10, -2 },
{ 462, 10, -2 },
{ 107275, 10, -4 },
{ 412, 10, -2 },
{ 128955, 10, -4 },
{ 126075, 10, -4 },
{ 312, 10, -2 },
{ 107456, 10, -4 },
{ 96318, 10, -4 },
{ 91101, 10, -4 },
{ 92875, 10, -4 },
{ 82901, 10, -4 },
{ 94278, 10, -4 },
{ 107295, 10, -4 },
{ 115047, 10, -4 },
{ 110949, 10, -4 },
{ 91838, 10, -4 },
{ 84086, 10, -4 },
{ 88183, 10, -4 },
{ 70374, 10, -4 },
{ 77277, 10, -4 },
{ 116974, 10, -4 },
{ 116974, 10, -4 },
{ 131464, 10, -4 },
{ 89258, 10, -4 },
{ 581, 10, -2 },
{ 92863, 10, -4 },
{ 108343, 10, -4 },
{ 62026, 10, -4 },
{ 55123, 10, -4 },
{ 40374, 10, -4 },
{ 47277, 10, -4 },
{ 10273, 10, -3 },
{ 111492, 10, -4 },
{ 111819, 10, -4 },
{ 47026, 10, -4 },
{ 40123, 10, -4 },
{ 130783, 10, -4 },
{ 13488, 10, -3 },
{ 127128, 10, -4 },
{ 13212, 10, -3 },
{ 127455, 10, -4 },
{ 120031, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 19209, 10, -4 },
{ 17977, 10, -4 },
{ -38459, 10, -4 },
{ -3696, 10, -4 },
{ 26097, 10, -4 },
{ 26288, 10, -4 },
{ 45596, 10, -4 },
{ -5024, 10, -3 },
{ 43608, 10, -4 },
{ 26288, 10, -4 },
{ -2268, 10, -4 },
{ 17628, 10, -4 },
{ -21573, 10, -4 },
{ -12017, 10, -4 },
{ -31128, 10, -4 },
{ 3967, 10, -4 },
{ 8967, 10, -4 },
{ 20202, 10, -4 },
{ -2452, 10, -3 },
{ -18625, 10, -4 },
{ -42, 10, -4 },
{ 13967, 10, -4 },
{ 8967, 10, -4 },
{ 29951, 10, -4 },
{ -1379, 10, -4 },
{ 19314, 10, -4 },
{ 3759, 10, -4 },
{ 14175, 10, -4 },
{ 17628, 10, -4 },
{ 32899, 10, -4 },
{ 36753, 10, -4 },
{ 42648, 10, -4 },
{ -48015, 10, -4 },
{ 46502, 10, -4 },
{ 4945, 10, -3 },
{ 26288, 10, -4 },
{ 26288, 10, -4 },
{ -55345, 10, -4 },
{ 34948, 10, -4 },
{ 29045, 10, -4 },
{ 55345, 10, -4 },
{ 34948, 10, -4 },
{ -1576, 10, -3 },
{ -11785, 10, -4 },
{ -283, 10, -2 },
{ -36071, 10, -4 },
{ 14217, 10, -4 },
{ 26213, 10, -4 },
{ -30444, 10, -4 },
{ -26347, 10, -4 },
{ -18595, 10, -4 },
{ -12701, 10, -4 },
{ -16798, 10, -4 },
{ -2455, 10, -3 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ -7579, 10, -4 },
{ 25513, 10, -4 },
{ 638, 10, -4 },
{ 34926, 10, -4 },
{ 12258, 10, -4 },
{ 5072, 10, -3 },
{ 55494, 10, -4 },
{ 28408, 10, -4 },
{ 32394, 10, -4 },
{ 24167, 10, -4 },
{ 20182, 10, -4 },
{ -59562, 10, -4 },
{ -5989, 10, -3 },
{ -51128, 10, -4 },
{ 37068, 10, -4 },
{ 41054, 10, -4 },
{ 2312, 10, -3 },
{ 30872, 10, -4 },
{ 34969, 10, -4 },
{ 53966, 10, -4 },
{ 6139, 10, -3 },
{ 56725, 10, -4 },
{ 43608, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
22,
24,
24,
25,
26,
27,
30,
31,
32,
34
},
aid2 {
22,
25,
23,
48,
26,
30,
31,
27,
28,
28,
32,
34,
35,
35
}
}
}
}
}
},
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 { 948, 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 9
},
{
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 2
},
{
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 14
},
{
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 '00000371F07B3C000400000000000000000000000000000000003060
00000580000000014000001E02100800000E1EE1982632CE83C00600880225D258028208002127
000888814EEE880F2736C5B39F87702A67F611DAE807F5D0F30E00004120000A40000000824000
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 "4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-
5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic
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 "4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro
-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]buta
noic 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 "4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpr
opyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]a
cetyl]amino]butanoic 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 "4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro
-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic
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 "4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chlora
nyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyla
mino]butanoic 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 "4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-
5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butyric
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/C30H37ClN2O9/c1-18(34)41-17-30(2,3)16-33-22-12-11
-19(31)14-21(22)27(20-8-6-9-23(39-4)28(20)40-5)42-24(29(33)38)15-25(35)32-13-7
-10-26(36)37/h6,8-9,11-12,14,24,27H,7,10,13,15-17H2,1-5H3,(H,32,35)(H,36,37)/t
24-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GRHNGOYKBQNWNP-SHQCIBLASA-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 "604.2187585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37ClN2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCCCC(=
O)O)C3=C(C(=CC=C3)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(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=
O)NCCCC(=O)O)C3=C(C(=CC=C3)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 { 141, 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 "604.2187585"
}
},
count {
heavy-atom 42,
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
}
}
}