PC-Compounds ::= {
{
id {
id cid 24755604
},
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
element {
na,
na,
na,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 7,
value -1
},
{
aid 10,
value -1
},
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
4,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
66
},
aid2 {
32,
52,
28,
32,
33,
33,
35,
55,
55,
122,
123,
21,
25,
28,
19,
35,
75,
17,
65,
18,
65,
18,
20,
23,
67,
22,
68,
69,
24,
33,
70,
27,
32,
71,
26,
72,
73,
29,
30,
74,
34,
76,
77,
37,
38,
78,
79,
80,
31,
81,
82,
83,
84,
85,
86,
36,
87,
88,
43,
44,
39,
40,
89,
90,
41,
91,
42,
92,
46,
93,
94,
50,
95,
96,
45,
97,
45,
98,
48,
99,
49,
100,
51,
55,
101,
102,
48,
49,
53,
103,
104,
105,
106,
107,
56,
57,
54,
108,
109,
58,
59,
110,
111,
112,
60,
113,
61,
114,
62,
65,
63,
115,
64,
116,
64,
117,
66,
118,
66,
119,
120,
121
},
order {
single,
single,
double,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 14,
top 20,
bottom 23,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 24,
bottom 33,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 27,
bottom 32,
below 71,
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,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
conformers {
{
x {
{ 207515, 10, -4 },
{ 104203, 10, -4 },
{ 0, 10, 0 },
{ 146893, 10, -4 },
{ 43301, 10, -4 },
{ 155553, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 198855, 10, -4 },
{ 207515, 10, -4 },
{ 190194, 10, -4 },
{ 165859, 10, -4 },
{ 34641, 10, -4 },
{ 181534, 10, -4 },
{ 94693, 10, -4 },
{ 78512, 10, -4 },
{ 91602, 10, -4 },
{ 81602, 10, -4 },
{ 181534, 10, -4 },
{ 172874, 10, -4 },
{ 25981, 10, -4 },
{ 164214, 10, -4 },
{ 190194, 10, -4 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ 190194, 10, -4 },
{ 164214, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 155553, 10, -4 },
{ 1732, 10, -3 },
{ 51962, 10, -4 },
{ 190194, 10, -4 },
{ 25981, 10, -4 },
{ 198855, 10, -4 },
{ 181534, 10, -4 },
{ 190194, 10, -4 },
{ 1732, 10, -3 },
{ 198855, 10, -4 },
{ 181534, 10, -4 },
{ 60622, 10, -4 },
{ 51962, 10, -4 },
{ 190194, 10, -4 },
{ 198855, 10, -4 },
{ 69282, 10, -4 },
{ 69282, 10, -4 },
{ 60622, 10, -4 },
{ 1732, 10, -3 },
{ 190194, 10, -4 },
{ 138233, 10, -4 },
{ 77942, 10, -4 },
{ 129573, 10, -4 },
{ 198855, 10, -4 },
{ 181534, 10, -4 },
{ 198855, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 181534, 10, -4 },
{ 198855, 10, -4 },
{ 95263, 10, -4 },
{ 86602, 10, -4 },
{ 190194, 10, -4 },
{ 86602, 10, -4 },
{ 95263, 10, -4 },
{ 186904, 10, -4 },
{ 176859, 10, -4 },
{ 168889, 10, -4 },
{ 25981, 10, -4 },
{ 169583, 10, -4 },
{ 192315, 10, -4 },
{ 1963, 10, -2 },
{ 25981, 10, -4 },
{ 176165, 10, -4 },
{ 47287, 10, -4 },
{ 39316, 10, -4 },
{ 158014, 10, -4 },
{ 164214, 10, -4 },
{ 170414, 10, -4 },
{ 2042, 10, -3 },
{ 11951, 10, -4 },
{ 1422, 10, -3 },
{ 37741, 10, -4 },
{ 4001, 10, -3 },
{ 31541, 10, -4 },
{ 2386, 10, -3 },
{ 19875, 10, -4 },
{ 28101, 10, -4 },
{ 32087, 10, -4 },
{ 204224, 10, -4 },
{ 176165, 10, -4 },
{ 184089, 10, -4 },
{ 188074, 10, -4 },
{ 152, 10, -2 },
{ 11215, 10, -4 },
{ 204224, 10, -4 },
{ 176165, 10, -4 },
{ 60622, 10, -4 },
{ 46592, 10, -4 },
{ 20496, 10, -3 },
{ 200975, 10, -4 },
{ 74651, 10, -4 },
{ 60622, 10, -4 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ 142218, 10, -4 },
{ 134248, 10, -4 },
{ 126473, 10, -4 },
{ 124203, 10, -4 },
{ 132673, 10, -4 },
{ 176165, 10, -4 },
{ 204224, 10, -4 },
{ 72573, 10, -4 },
{ 176165, 10, -4 },
{ 204224, 10, -4 },
{ 100632, 10, -4 },
{ 86602, 10, -4 },
{ 190194, 10, -4 },
{ 100632, 10, -4 },
{ 171228, 10, -4 },
{ 16049, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 88803, 10, -4 },
{ 86015, 10, -4 },
{ 55, 10, -1 },
{ 71015, 10, -4 },
{ 7, 10, 0 },
{ 91015, 10, -4 },
{ 76015, 10, -4 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 1462, 10, -2 },
{ 86015, 10, -4 },
{ 45, 10, -1 },
{ 91893, 10, -4 },
{ 91893, 10, -4 },
{ 101404, 10, -4 },
{ 101404, 10, -4 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 91015, 10, -4 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 101015, 10, -4 },
{ 91015, 10, -4 },
{ 7, 10, 0 },
{ 45, 10, -1 },
{ 76015, 10, -4 },
{ 106015, 10, -4 },
{ 106015, 10, -4 },
{ 71015, 10, -4 },
{ 6, 10, 0 },
{ 86015, 10, -4 },
{ 86015, 10, -4 },
{ 4, 10, 0 },
{ 61015, 10, -4 },
{ 75, 10, -1 },
{ 75, 10, -1 },
{ 3, 10, 0 },
{ 56015, 10, -4 },
{ 85, 10, -1 },
{ 85, 10, -1 },
{ 91015, 10, -4 },
{ 76015, 10, -4 },
{ 9, 10, 0 },
{ 25, 10, -1 },
{ 76015, 10, -4 },
{ 86015, 10, -4 },
{ 71015, 10, -4 },
{ 46015, 10, -4 },
{ 1, 10, 1 },
{ 6, 10, 0 },
{ 71015, 10, -4 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ 105, 10, -1 },
{ 105, 10, -1 },
{ 76015, 10, -4 },
{ 61015, 10, -4 },
{ 115, 10, -1 },
{ 115, 10, -1 },
{ 71015, 10, -4 },
{ 56015, 10, -4 },
{ 12, 10, 0 },
{ 86015, 10, -4 },
{ 61015, 10, -4 },
{ 519, 10, -2 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 84815, 10, -4 },
{ 519, 10, -2 },
{ 54174, 10, -4 },
{ 61077, 10, -4 },
{ 107215, 10, -4 },
{ 419, 10, -2 },
{ 95765, 10, -4 },
{ 95765, 10, -4 },
{ 45, 10, -1 },
{ 388, 10, -2 },
{ 45, 10, -1 },
{ 111385, 10, -4 },
{ 109115, 10, -4 },
{ 100646, 10, -4 },
{ 100646, 10, -4 },
{ 109115, 10, -4 },
{ 111385, 10, -4 },
{ 76841, 10, -4 },
{ 69939, 10, -4 },
{ 55189, 10, -4 },
{ 62092, 10, -4 },
{ 719, 10, -2 },
{ 719, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 61841, 10, -4 },
{ 54939, 10, -4 },
{ 881, 10, -2 },
{ 881, 10, -2 },
{ 97215, 10, -4 },
{ 72915, 10, -4 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 89115, 10, -4 },
{ 64815, 10, -4 },
{ 46015, 10, -4 },
{ 39815, 10, -4 },
{ 46015, 10, -4 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 60369, 10, -4 },
{ 519, 10, -2 },
{ 49631, 10, -4 },
{ 1019, 10, -2 },
{ 1019, 10, -2 },
{ 57915, 10, -4 },
{ 1181, 10, -2 },
{ 1181, 10, -2 },
{ 74115, 10, -4 },
{ 49815, 10, -4 },
{ 1262, 10, -2 },
{ 57915, 10, -4 },
{ 1493, 10, -2 },
{ 1493, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
17,
19,
21,
22,
26,
26,
34,
34,
37,
38,
41,
42,
43,
44,
47,
47,
51,
51,
53,
53,
56,
57,
58,
59,
60,
61,
62,
63
},
aid2 {
17,
65,
18,
65,
18,
14,
13,
27,
37,
38,
43,
44,
41,
42,
45,
45,
48,
49,
48,
49,
56,
57,
58,
59,
60,
61,
62,
63,
64,
64,
66,
66
}
}
}
}
}
},
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 { 114, 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 13
},
{
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 20
},
{
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 '00000371F07FBC300000000000000000000000000001600000003060
C180000000000001D400001E00180800000D28E19B06331887C00400AA0223F238008200022000
001C88A1A804980A20B2809131862008649600988807BFC8E08EC0000000001000008000000000
200000000000000000'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 "trisodium;4-[[(1S,3R)-4-ethoxy-3-methyl-4-oxo-1-[(4-phenyl
phenyl)methyl]butyl]amino]-4-oxo-butanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(
1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]buta
noate;hydrate"
},
{
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 "trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylp
henyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(1
,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butan
oate;hydrate"
},
{
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 "trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-ox
o-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[
pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl
]methyl]amino]butanoate;hydrate"
},
{
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 "trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylp
henyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2
,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoa
te;hydrate"
},
{
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 "trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-
(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoate;(2S)-3-methyl-2-[
pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl
]methyl]amino]butanoate;hydrate"
},
{
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 "trisodium;4-[[(1S,3R)-4-ethoxy-4-keto-3-methyl-1-(4-phenyl
benzyl)butyl]amino]-4-keto-butyrate;(2S)-3-methyl-2-[[4-[2-(1,2,3-triaza-4-aza
nidacyclopenta-2,5-dien-5-yl)phenyl]benzyl]-valeryl-amino]butyrate;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N5O3.C24H29NO5.3Na.H2O/c1-4-5-10-21(30)29(2
2(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1
-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4
-6-8-19;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);4-12,17
,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;1H2/q;;3*+1;/p-3/t22-;17-,21+;;;;/m
01..../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UOLUPHRXIRFONO-JOYYXRJNSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "930.38801026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H57N6Na3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "931.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)C(C(C)C)C
(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].O.[Na+].[N
a+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)[C@@H](C(
C)C)C(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[
O-].O.[Na+].[Na+].[Na+]"
},
{
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 { 197, 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 "930.38801026"
}
},
count {
heavy-atom 66,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 6,
tautomers -1
}
}
}