PC-Compounds ::= {
{
id {
id cid 70680726
},
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 {
mg,
o,
o,
o,
o,
o,
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,
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 2
},
{
aid 7,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
17,
17,
18,
18,
19,
20,
20,
21,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45
},
aid2 {
7,
9,
13,
54,
22,
42,
22,
41,
77,
41,
16,
21,
15,
19,
24,
28,
34,
36,
12,
13,
22,
46,
15,
16,
14,
47,
15,
17,
18,
19,
26,
20,
23,
25,
21,
31,
30,
32,
48,
49,
25,
27,
50,
51,
52,
53,
29,
33,
29,
35,
37,
34,
55,
56,
57,
58,
41,
59,
60,
40,
61,
62,
38,
36,
63,
39,
64,
65,
66,
39,
43,
44,
67,
68,
69,
70,
71,
72,
73,
74,
75,
45,
76,
78,
79
},
order {
ionic,
ionic,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 22,
bottom 13,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 14,
below 47,
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,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 54693, 10, -4 },
{ 8223, 10, -3 },
{ 64542, 10, -4 },
{ 5134, 10, -3 },
{ 24932, 10, -4 },
{ 41709, 10, -4 },
{ 51582, 10, -4 },
{ 74449, 10, -4 },
{ 62986, 10, -4 },
{ 44502, 10, -4 },
{ 66353, 10, -4 },
{ 63262, 10, -4 },
{ 76353, 10, -4 },
{ 79443, 10, -4 },
{ 71353, 10, -4 },
{ 54865, 10, -4 },
{ 8747, 10, -3 },
{ 49162, 10, -4 },
{ 8439, 10, -3 },
{ 39969, 10, -4 },
{ 42456, 10, -4 },
{ 60475, 10, -4 },
{ 46678, 10, -4 },
{ 73228, 10, -4 },
{ 81428, 10, -4 },
{ 96986, 10, -4 },
{ 79346, 10, -4 },
{ 64009, 10, -4 },
{ 72516, 10, -4 },
{ 34352, 10, -4 },
{ 30958, 10, -4 },
{ 37047, 10, -4 },
{ 89335, 10, -4 },
{ 35376, 10, -4 },
{ 54651, 10, -4 },
{ 45525, 10, -4 },
{ 73811, 10, -4 },
{ 29996, 10, -4 },
{ 35848, 10, -4 },
{ 93931, 10, -4 },
{ 34563, 10, -4 },
{ 74487, 10, -4 },
{ 2, 10, 0 },
{ 32445, 10, -4 },
{ 226, 10, -2 },
{ 69167, 10, -4 },
{ 82476, 10, -4 },
{ 52859, 10, -4 },
{ 47284, 10, -4 },
{ 86507, 10, -4 },
{ 98891, 10, -4 },
{ 102886, 10, -4 },
{ 9508, 10, -3 },
{ 88396, 10, -4 },
{ 28694, 10, -4 },
{ 33646, 10, -4 },
{ 25371, 10, -4 },
{ 2827, 10, -3 },
{ 30865, 10, -4 },
{ 3644, 10, -3 },
{ 95253, 10, -4 },
{ 88541, 10, -4 },
{ 54477, 10, -4 },
{ 67664, 10, -4 },
{ 74614, 10, -4 },
{ 79959, 10, -4 },
{ 88425, 10, -4 },
{ 96781, 10, -4 },
{ 99438, 10, -4 },
{ 75135, 10, -4 },
{ 80653, 10, -4 },
{ 73839, 10, -4 },
{ 19822, 10, -4 },
{ 13802, 10, -4 },
{ 20178, 10, -4 },
{ 36439, 10, -4 },
{ 23392, 10, -4 },
{ 18606, 10, -4 },
{ 2049, 10, -3 }
},
y {
{ -13624, 10, -4 },
{ 29302, 10, -4 },
{ 38438, 10, -4 },
{ 33371, 10, -4 },
{ 38917, 10, -4 },
{ 4322, 10, -3 },
{ -3865, 10, -4 },
{ -3622, 10, -4 },
{ -19635, 10, -4 },
{ -19672, 10, -4 },
{ 21212, 10, -4 },
{ 11702, 10, -4 },
{ 21212, 10, -4 },
{ 11702, 10, -4 },
{ 5824, 10, -4 },
{ 5837, 10, -4 },
{ 5838, 10, -4 },
{ 1416, 10, -3 },
{ -3614, 10, -4 },
{ 10001, 10, -4 },
{ 223, 10, -4 },
{ 29302, 10, -4 },
{ 23846, 10, -4 },
{ -19557, 10, -4 },
{ -13419, 10, -4 },
{ 8911, 10, -4 },
{ -2758, 10, -3 },
{ -29583, 10, -4 },
{ -35007, 10, -4 },
{ -5637, 10, -4 },
{ 14337, 10, -4 },
{ 26538, 10, -4 },
{ -2804, 10, -3 },
{ -15585, 10, -4 },
{ -33708, 10, -4 },
{ -2962, 10, -3 },
{ -44923, 10, -4 },
{ -24, 10, -1 },
{ -32093, 10, -4 },
{ -36922, 10, -4 },
{ 36225, 10, -4 },
{ 39483, 10, -4 },
{ -24286, 10, -4 },
{ -41496, 10, -4 },
{ -4325, 10, -3 },
{ 26736, 10, -4 },
{ 20242, 10, -4 },
{ 2432, 10, -3 },
{ 30017, 10, -4 },
{ -16975, 10, -4 },
{ 3012, 10, -4 },
{ 10817, 10, -4 },
{ 14811, 10, -4 },
{ 28654, 10, -4 },
{ -3103, 10, -4 },
{ 19924, 10, -4 },
{ 17025, 10, -4 },
{ 875, 10, -3 },
{ 26065, 10, -4 },
{ 20368, 10, -4 },
{ -2619, 10, -3 },
{ -21892, 10, -4 },
{ -39905, 10, -4 },
{ -45726, 10, -4 },
{ -5107, 10, -3 },
{ -4412, 10, -3 },
{ -39771, 10, -4 },
{ -42428, 10, -4 },
{ -34072, 10, -4 },
{ 33317, 10, -4 },
{ 40131, 10, -4 },
{ 45649, 10, -4 },
{ -18088, 10, -4 },
{ -24463, 10, -4 },
{ -30483, 10, -4 },
{ -46238, 10, -4 },
{ 44923, 10, -4 },
{ -38508, 10, -4 },
{ -4908, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
16,
18,
19,
20,
21,
24,
24,
27,
28,
28,
30,
35
},
aid2 {
16,
21,
15,
19,
24,
28,
34,
36,
22,
15,
16,
2,
18,
20,
25,
21,
30,
25,
27,
29,
29,
35,
34,
36
}
}
}
}
}
},
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 { 168, 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 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 7
},
{
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 '00000371F07FB8000000200000000000000000000001620408100000
00000000000000818000001E00000800000D1CA19E02028892081600A80324F24C008280202102
20089821304498083476C0909184500867E000C8D807BCD9F39E80000000000000000000000000
000000000000000000'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 "magnesium;3-[(3R)-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,
17,21,26-tetramethyl-16-vinyl-7,24-diaza-23,25-diazanidahexacyclo[18.2.1.15,8.
110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-undecae
n-22-yl]propanoic 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 "magnesium;3-[(3R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxyc
arbonyl-12,17,21,26-tetramethyl-7,24-diaza-23,25-diazanidahexacyclo[18.2.1.15,
8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-undec
aen-22-yl]propanoic 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 "magnesium;3-[(3R)-16-ethenyl-11-ethyl-4-hydroxy-3-m
ethoxycarbonyl-12,17,21,26-tetramethyl-7,24-diaza-23,25-diazanidahexacyclo[18.
2.1.15,8.110,13.115,18.02,6]hexaco
sa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-undecaen-22-yl]propanoic 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 "magnesium;3-[(3R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxyc
arbonyl-12,17,21,26-tetramethyl-7,24-diaza-23,25-diazanidahexacyclo[18.2.1.15,
8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-undec
aen-22-yl]propanoic 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 "magnesium;3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12
,17,21,26-tetramethyl-4-oxidanyl-7,24-diaza-23,25-diazanidahexacyclo[18.2.1.15
,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-unde
caen-22-yl]propanoic 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 "magnesium;3-[(3R)-3-carbomethoxy-11-ethyl-4-hydroxy-12,17,
21,26-tetramethyl-16-vinyl-7,24-diaza-23,25-diazanidahexacyclo[18.2.1.15,8.110
,13.115,18.02,6]hexacosa-1(22),2(6),5(26),7,9,11,13,15(24),16,18,20-undecaen-2
2-yl]propionic 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/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11
-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)
16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,34,42H,1,9-11H2,2-7H3,(H2-,36,37,38,
39,40,41);/q-1;+2/p-1/t31-,34?;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZCVFPXIUSDATOL-NEKNTPSRSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "614.2379619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H34MgN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "615.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C5=C6C(=C(C(=N6)C=C1[N-
]2)C)C(C5C(=O)OC)O)CCC(=O)O)C)C(=C3C=C)C)C.[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C5=C6C(=C(C(=N6)C=C1[N-
]2)C)C([C@@H]5C(=O)OC)O)CCC(=O)O)C)C(=C3C=C)C)C.[Mg+2]"
},
{
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 { 111, 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 "614.2379619"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}