PC-Compounds ::= {
{
id {
id cid 176873
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
37,
37,
38,
38,
39,
39,
41
},
aid2 {
19,
21,
28,
31,
35,
40,
78,
40,
16,
21,
26,
19,
20,
53,
18,
31,
61,
28,
34,
67,
29,
35,
72,
32,
42,
42,
79,
80,
42,
81,
82,
17,
19,
43,
22,
23,
44,
21,
25,
45,
24,
28,
46,
47,
48,
49,
50,
51,
52,
27,
54,
55,
30,
56,
57,
58,
59,
60,
32,
62,
63,
31,
33,
64,
36,
37,
65,
66,
40,
68,
69,
35,
70,
71,
38,
73,
39,
74,
41,
75,
41,
76,
77
},
order {
double,
double,
double,
double,
double,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 8,
top 17,
bottom 19,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 21,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 9,
top 24,
bottom 28,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 33,
bottom 31,
below 64,
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
},
conformers {
{
x {
{ 72249, 10, -4 },
{ 111401, 10, -4 },
{ 68065, 10, -4 },
{ 131414, 10, -4 },
{ 104631, 10, -4 },
{ 135699, 10, -4 },
{ 118379, 10, -4 },
{ 97552, 10, -4 },
{ 7468, 10, -3 },
{ 120424, 10, -4 },
{ 83417, 10, -4 },
{ 111688, 10, -4 },
{ 41989, 10, -4 },
{ 26166, 10, -4 },
{ 27976, 10, -4 },
{ 87771, 10, -4 },
{ 83703, 10, -4 },
{ 115424, 10, -4 },
{ 7968, 10, -3 },
{ 73635, 10, -4 },
{ 107334, 10, -4 },
{ 73758, 10, -4 },
{ 89581, 10, -4 },
{ 6369, 10, -3 },
{ 122855, 10, -4 },
{ 97552, 10, -4 },
{ 57812, 10, -4 },
{ 76725, 10, -4 },
{ 118379, 10, -4 },
{ 132366, 10, -4 },
{ 121469, 10, -4 },
{ 47867, 10, -4 },
{ 127039, 10, -4 },
{ 92552, 10, -4 },
{ 102552, 10, -4 },
{ 134445, 10, -4 },
{ 139797, 10, -4 },
{ 143956, 10, -4 },
{ 149308, 10, -4 },
{ 127039, 10, -4 },
{ 151387, 10, -4 },
{ 32044, 10, -4 },
{ 90585, 10, -4 },
{ 81182, 10, -4 },
{ 121547, 10, -4 },
{ 69251, 10, -4 },
{ 7311, 10, -3 },
{ 67592, 10, -4 },
{ 74406, 10, -4 },
{ 84565, 10, -4 },
{ 93226, 10, -4 },
{ 94597, 10, -4 },
{ 68784, 10, -4 },
{ 65399, 10, -4 },
{ 58118, 10, -4 },
{ 11797, 10, -3 },
{ 125766, 10, -4 },
{ 91352, 10, -4 },
{ 97552, 10, -4 },
{ 103752, 10, -4 },
{ 12632, 10, -3 },
{ 56103, 10, -4 },
{ 63385, 10, -4 },
{ 119349, 10, -4 },
{ 49576, 10, -4 },
{ 42294, 10, -4 },
{ 79772, 10, -4 },
{ 12916, 10, -3 },
{ 133145, 10, -4 },
{ 94875, 10, -4 },
{ 93841, 10, -4 },
{ 115332, 10, -4 },
{ 129837, 10, -4 },
{ 138508, 10, -4 },
{ 145245, 10, -4 },
{ 153915, 10, -4 },
{ 157284, 10, -4 },
{ 135699, 10, -4 },
{ 2, 10, 0 },
{ 28688, 10, -4 },
{ 2181, 10, -3 },
{ 31621, 10, -4 }
},
y {
{ -22298, 10, -4 },
{ -3062, 10, -3 },
{ 1751, 10, -3 },
{ 4044, 10, -4 },
{ 3379, 10, -3 },
{ 3251, 10, -3 },
{ 3251, 10, -3 },
{ -23563, 10, -4 },
{ -6946, 10, -4 },
{ -6946, 10, -4 },
{ 19941, 10, -4 },
{ 19941, 10, -4 },
{ -11091, 10, -4 },
{ -18136, 10, -4 },
{ -91, 10, -3 },
{ -21484, 10, -4 },
{ -3062, 10, -3 },
{ -15606, 10, -4 },
{ -15606, 10, -4 },
{ 2999, 10, -4 },
{ -21484, 10, -4 },
{ -31665, 10, -4 },
{ -3871, 10, -3 },
{ 4044, 10, -4 },
{ -22298, 10, -4 },
{ -33563, 10, -4 },
{ -4046, 10, -4 },
{ 1251, 10, -3 },
{ 1251, 10, -3 },
{ -19207, 10, -4 },
{ 2999, 10, -4 },
{ -3, 10, -1 },
{ 1751, 10, -3 },
{ 24009, 10, -4 },
{ 24009, 10, -4 },
{ -9426, 10, -4 },
{ -25899, 10, -4 },
{ -6336, 10, -4 },
{ -22809, 10, -4 },
{ 2751, 10, -3 },
{ -13027, 10, -4 },
{ -10045, 10, -4 },
{ -27008, 10, -4 },
{ -36284, 10, -4 },
{ -14636, 10, -4 },
{ -1385, 10, -4 },
{ -25499, 10, -4 },
{ -32313, 10, -4 },
{ -37831, 10, -4 },
{ -42354, 10, -4 },
{ -43726, 10, -4 },
{ -35066, 10, -4 },
{ -8862, 10, -4 },
{ 10004, 10, -4 },
{ 6762, 10, -4 },
{ -26115, 10, -4 },
{ -27772, 10, -4 },
{ -33563, 10, -4 },
{ -39763, 10, -4 },
{ -33563, 10, -4 },
{ -8862, 10, -4 },
{ -10006, 10, -4 },
{ -6764, 10, -4 },
{ 18633, 10, -4 },
{ 2959, 10, -4 },
{ -283, 10, -4 },
{ 24957, 10, -4 },
{ 11684, 10, -4 },
{ 18586, 10, -4 },
{ 29757, 10, -4 },
{ 17944, 10, -4 },
{ 24957, 10, -4 },
{ -5277, 10, -4 },
{ -31963, 10, -4 },
{ -271, 10, -4 },
{ -26957, 10, -4 },
{ -11111, 10, -4 },
{ 3871, 10, -3 },
{ -17487, 10, -4 },
{ -23799, 10, -4 },
{ -262, 10, -4 },
{ 4106, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
18,
20,
29,
30,
30,
36,
37,
38,
39
},
aid2 {
17,
25,
24,
33,
36,
37,
38,
39,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371F07BF8000000000000000000000000000000000000003000
00000000000000010000001E00100800000D28C19804330883C00200A80221D23C000200012000
0008888188008808603A8091319460002696008888073F89808E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopro
pyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7
-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentaz
acyclopentadec-2-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-5-benzyl-11-
[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-y
l-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)
propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclope
ntadec-2-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-11-[3-[bis(azanyl)methylideneamino]propy
l]-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl
-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopro
pyl-3,6,9,12,15-pentaketo-7-methyl-1,4,7,10,13-pentazacyclopentadec-2-yl]aceti
c acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(2
8)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4
-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34
,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AMLYAMJWYAIXIA-VWNVYAMZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "588.30199564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H40N8O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "588.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C
2)CC(=O)O)CCCN=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=
O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 238, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "588.30199564"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}