PC-Compounds ::= {
{
id {
id cid 73604008
},
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,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
cl,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
43,
44,
44
},
aid2 {
43,
20,
59,
22,
23,
29,
31,
80,
45,
88,
15,
17,
22,
23,
26,
60,
24,
29,
63,
35,
42,
42,
84,
85,
42,
86,
87,
15,
16,
18,
46,
19,
47,
17,
48,
49,
23,
50,
21,
51,
52,
20,
53,
54,
21,
55,
56,
57,
24,
25,
58,
27,
61,
62,
28,
64,
65,
32,
33,
30,
66,
67,
31,
35,
68,
69,
34,
70,
36,
71,
37,
72,
39,
73,
74,
75,
76,
38,
77,
38,
78,
79,
40,
41,
43,
81,
44,
82,
45,
45,
83
},
order {
single,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 16,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 19,
bottom 14,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 16,
bottom 23,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 21,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 25,
bottom 22,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 34,
bottom 29,
below 70,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 108807, 10, -4 },
{ 25369, 10, -4 },
{ 73704, 10, -4 },
{ 81648, 10, -4 },
{ 76811, 10, -4 },
{ 6656, 10, -3 },
{ 9545, 10, -3 },
{ 60812, 10, -4 },
{ 81648, 10, -4 },
{ 60347, 10, -4 },
{ 121648, 10, -4 },
{ 136648, 10, -4 },
{ 121648, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 60812, 10, -4 },
{ 66648, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 63919, 10, -4 },
{ 76648, 10, -4 },
{ 5724, 10, -3 },
{ 47455, 10, -4 },
{ 91648, 10, -4 },
{ 40777, 10, -4 },
{ 96648, 10, -4 },
{ 70132, 10, -4 },
{ 106648, 10, -4 },
{ 73239, 10, -4 },
{ 30992, 10, -4 },
{ 43884, 10, -4 },
{ 83024, 10, -4 },
{ 111648, 10, -4 },
{ 24314, 10, -4 },
{ 37205, 10, -4 },
{ 2742, 10, -3 },
{ 8613, 10, -3 },
{ 95916, 10, -4 },
{ 79452, 10, -4 },
{ 126648, 10, -4 },
{ 99022, 10, -4 },
{ 82559, 10, -4 },
{ 92344, 10, -4 },
{ 5225, 10, -3 },
{ 5225, 10, -3 },
{ 66186, 10, -4 },
{ 58302, 10, -4 },
{ 69466, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 3403, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 63307, 10, -4 },
{ 2, 10, 0 },
{ 78548, 10, -4 },
{ 49768, 10, -4 },
{ 42192, 10, -4 },
{ 56207, 10, -4 },
{ 90572, 10, -4 },
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{ 29066, 10, -4 },
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{ 139748, 10, -4 },
{ 139748, 10, -4 },
{ 124748, 10, -4 },
{ 115448, 10, -4 },
{ 9131, 10, -3 }
},
y {
{ -50218, 10, -4 },
{ 11048, 10, -4 },
{ 1433, 10, -4 },
{ 12387, 10, -4 },
{ -8072, 10, -4 },
{ -32464, 10, -4 },
{ -65104, 10, -4 },
{ 13, 10, -1 },
{ 29708, 10, -4 },
{ -13453, 10, -4 },
{ 47028, 10, -4 },
{ 55689, 10, -4 },
{ 64349, 10, -4 },
{ 26048, 10, -4 },
{ 16048, 10, -4 },
{ 29095, 10, -4 },
{ 21048, 10, -4 },
{ 31048, 10, -4 },
{ 11048, 10, -4 },
{ 16048, 10, -4 },
{ 26048, 10, -4 },
{ 3495, 10, -4 },
{ 21048, 10, -4 },
{ -3948, 10, -4 },
{ -1886, 10, -4 },
{ 29708, 10, -4 },
{ -9329, 10, -4 },
{ 38368, 10, -4 },
{ -15515, 10, -4 },
{ 38368, 10, -4 },
{ -2502, 10, -3 },
{ -7267, 10, -4 },
{ -18834, 10, -4 },
{ -27083, 10, -4 },
{ 47028, 10, -4 },
{ -1471, 10, -3 },
{ -26277, 10, -4 },
{ -24215, 10, -4 },
{ -36588, 10, -4 },
{ -3865, 10, -3 },
{ -44031, 10, -4 },
{ 55689, 10, -4 },
{ -48155, 10, -4 },
{ -53536, 10, -4 },
{ -55598, 10, -4 },
{ 345, 10, -2 },
{ 7595, 10, -4 },
{ 32187, 10, -4 },
{ 34764, 10, -4 },
{ 15525, 10, -4 },
{ 35797, 10, -4 },
{ 35797, 10, -4 },
{ 6298, 10, -4 },
{ 6298, 10, -4 },
{ 9848, 10, -4 },
{ 31874, 10, -4 },
{ 24971, 10, -4 },
{ -5227, 10, -4 },
{ 14148, 10, -4 },
{ 35077, 10, -4 },
{ 3867, 10, -4 },
{ 1391, 10, -4 },
{ -18068, 10, -4 },
{ 23602, 10, -4 },
{ 27587, 10, -4 },
{ 44474, 10, -4 },
{ 40489, 10, -4 },
{ 32262, 10, -4 },
{ 36248, 10, -4 },
{ -30914, 10, -4 },
{ -1373, 10, -4 },
{ -20112, 10, -4 },
{ -26209, 10, -4 },
{ -20886, 10, -4 },
{ 53134, 10, -4 },
{ 49149, 10, -4 },
{ -13431, 10, -4 },
{ -3217, 10, -3 },
{ -2883, 10, -3 },
{ -38357, 10, -4 },
{ -34036, 10, -4 },
{ -42752, 10, -4 },
{ -58151, 10, -4 },
{ 61058, 10, -4 },
{ 50319, 10, -4 },
{ 69718, 10, -4 },
{ 64349, 10, -4 },
{ -69718, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
17,
20,
24,
27,
27,
31,
32,
33,
36,
37,
39,
39,
40,
41,
43,
44
},
aid2 {
46,
47,
23,
2,
10,
32,
33,
6,
36,
37,
38,
38,
40,
41,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 102, 10, 1 }
},
{
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 7
},
{
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 13
},
{
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 '00000371F07FB8000400000000000000000000000001600000003060
C0000000000058014000001E02100800000D3EE19826310683C00200A802215234020200012025
40088881CE0B880A763283933394700026D61198980798D9A39E20000020000008004000004400
041000000000000000'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 "(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxy-phe
nyl)-2-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]-N-(4-guanidinobutyl)-6-hyd
roxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
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 "(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphen
yl)-2-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]-N-[4-(diaminomethyliden
eamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
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 "(2S,3aS,6R,7aS)-
1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl
]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydro
xy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
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 "(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxyphen
yl)-2-hydroxypropanoyl]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino
)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
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 "(2S,3aS,6R,7aS)-N-[4-[bis(azanyl)methylideneamino]butyl]-1
-[(2S)-2-[[(2S)-3-(3-chloranyl-4-oxidanyl-phenyl)-2-oxidanyl-propanoyl]amino]-
3-phenyl-propanoyl]-6-oxidanyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
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 "(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2S)-3-(3-chloro-4-hydroxy-phe
nyl)-2-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]-N-(4-guanidinobutyl)-6-hyd
roxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)
30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)
36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,1
5-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNFDGLKYPWLQGX-CFWNRGJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "642.2932608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H43ClN6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "643.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CC2C1CC(N2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC(=C(C=C4)
O)Cl)O)C(=O)NCCCCN=C(N)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@H](CC3=CC=CC=C3)NC
(=O)[C@H](CC4=CC(=C(C=C4)O)Cl)O)C(=O)NCCCCN=C(N)N)O"
},
{
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 { 204, 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 "642.2932608"
}
},
count {
heavy-atom 45,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}