PC-Compounds ::= {
{
id {
id cid 70481560
},
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
},
element {
cl,
o,
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,
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,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
39,
39,
39
},
aid2 {
70,
23,
25,
16,
61,
20,
35,
38,
25,
38,
12,
13,
20,
17,
27,
28,
29,
38,
30,
31,
39,
17,
19,
14,
40,
41,
17,
21,
16,
18,
19,
22,
25,
20,
23,
42,
24,
26,
32,
43,
44,
45,
46,
27,
33,
36,
47,
48,
34,
30,
49,
50,
31,
51,
52,
53,
54,
55,
56,
57,
58,
59,
35,
60,
37,
62,
37,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 3,
top 22,
bottom 15,
below 25,
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
},
conformers {
{
x {
{ 87263, 10, -4 },
{ 44934, 10, -4 },
{ 63874, 10, -4 },
{ 18794, 10, -4 },
{ 23392, 10, -4 },
{ 62635, 10, -4 },
{ 39182, 10, -4 },
{ 27454, 10, -4 },
{ 4023, 10, -3 },
{ 25121, 10, -4 },
{ 169, 10, -2 },
{ 36115, 10, -4 },
{ 20084, 10, -4 },
{ 24135, 10, -4 },
{ 44775, 10, -4 },
{ 53875, 10, -4 },
{ 34022, 10, -4 },
{ 36115, 10, -4 },
{ 44775, 10, -4 },
{ 27454, 10, -4 },
{ 1977, 10, -3 },
{ 58774, 10, -4 },
{ 35954, 10, -4 },
{ 25784, 10, -4 },
{ 53955, 10, -4 },
{ 9813, 10, -4 },
{ 36083, 10, -4 },
{ 30961, 10, -4 },
{ 15171, 10, -4 },
{ 2685, 10, -3 },
{ 11061, 10, -4 },
{ 53675, 10, -4 },
{ 21238, 10, -4 },
{ 42549, 10, -4 },
{ 27502, 10, -4 },
{ 5632, 10, -4 },
{ 3823, 10, -3 },
{ 29232, 10, -4 },
{ 1279, 10, -3 },
{ 1643, 10, -3 },
{ 14719, 10, -4 },
{ 50144, 10, -4 },
{ 63477, 10, -4 },
{ 6357, 10, -3 },
{ 33774, 10, -4 },
{ 29862, 10, -4 },
{ 10322, 10, -4 },
{ 3816, 10, -4 },
{ 36084, 10, -4 },
{ 35288, 10, -4 },
{ 15633, 10, -4 },
{ 9162, 10, -4 },
{ 26388, 10, -4 },
{ 32859, 10, -4 },
{ 5937, 10, -4 },
{ 6733, 10, -4 },
{ 48341, 10, -4 },
{ 50513, 10, -4 },
{ 59008, 10, -4 },
{ 15064, 10, -4 },
{ 66912, 10, -4 },
{ 48708, 10, -4 },
{ 0, 10, 0 },
{ 304, 10, -3 },
{ 11264, 10, -4 },
{ 41889, 10, -4 },
{ 7138, 10, -4 },
{ 10241, 10, -4 },
{ 18442, 10, -4 },
{ 97263, 10, -4 }
},
y {
{ 68805, 10, -4 },
{ 142171, 10, -4 },
{ 126431, 10, -4 },
{ 126478, 10, -4 },
{ 50235, 10, -4 },
{ 141929, 10, -4 },
{ 43115, 10, -4 },
{ 111478, 10, -4 },
{ 88472, 10, -4 },
{ 33, 10, -1 },
{ 14768, 10, -4 },
{ 106478, 10, -4 },
{ 104807, 10, -4 },
{ 9573, 10, -3 },
{ 121478, 10, -4 },
{ 126547, 10, -4 },
{ 9676, 10, -3 },
{ 126478, 10, -4 },
{ 111478, 10, -4 },
{ 121478, 10, -4 },
{ 8634, 10, -3 },
{ 117829, 10, -4 },
{ 136893, 10, -4 },
{ 77911, 10, -4 },
{ 136963, 10, -4 },
{ 85418, 10, -4 },
{ 78984, 10, -4 },
{ 24883, 10, -4 },
{ 32002, 10, -4 },
{ 15767, 10, -4 },
{ 22886, 10, -4 },
{ 109227, 10, -4 },
{ 6813, 10, -3 },
{ 70352, 10, -4 },
{ 59351, 10, -4 },
{ 76334, 10, -4 },
{ 60469, 10, -4 },
{ 42117, 10, -4 },
{ 5652, 10, -4 },
{ 109816, 10, -4 },
{ 1017, 10, -2 },
{ 108378, 10, -4 },
{ 113789, 10, -4 },
{ 121759, 10, -4 },
{ 142697, 10, -4 },
{ 135738, 10, -4 },
{ 91597, 10, -4 },
{ 86993, 10, -4 },
{ 21391, 10, -4 },
{ 29322, 10, -4 },
{ 38185, 10, -4 },
{ 3353, 10, -3 },
{ 9584, 10, -4 },
{ 14238, 10, -4 },
{ 26377, 10, -4 },
{ 18446, 10, -4 },
{ 112389, 10, -4 },
{ 103894, 10, -4 },
{ 106065, 10, -4 },
{ 67559, 10, -4 },
{ 121026, 10, -4 },
{ 71066, 10, -4 },
{ 78926, 10, -4 },
{ 70702, 10, -4 },
{ 73742, 10, -4 },
{ 55464, 10, -4 },
{ 82, 10, -2 },
{ 0, 10, 0 },
{ 3104, 10, -4 },
{ 68805, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
12,
14,
14,
15,
15,
16,
18,
21,
24,
24,
27,
33,
34,
35
},
aid2 {
12,
20,
17,
27,
19,
17,
21,
18,
19,
3,
20,
24,
27,
33,
34,
35,
37,
37
}
}
}
}
}
},
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 { 108, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E07BB8000400000000000000000000000001600000003C58
81020000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028288202122
200898217E6CD80D66F6C4F19B9E722866E611CBF907B0C0F00E80400100000200000080020000
040000000000000000'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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hep
taen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride"
},
{
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-methyl-1-piperazinecarboxylic acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.
0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
ester;hydrochloride"
},
{
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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-
3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20
]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
4-methylpiperazine-1-carboxylate;hydrochloride"
},
{
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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hep
taen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride"
},
{
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 "[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-
17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7
,10,15(20)-heptaen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride"
},
{
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-methylpiperazine-1-carboxylic acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8
.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
ester;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H30N4O6.ClH/c1-4-17-18-12-16(38-27(35)31-10-8-
30(3)9-11-31)6-7-22(18)29-24-19(17)14-32-23(24)13-21-20(25(32)33)15-37-26(34)2
8(21,36)5-2;/h6-7,12-13,36H,4-5,8-11,14-15H2,1-3H3;1H/t28-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WGHJRBPTEIRWMF-JCOPYZAKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "554.1932124"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31ClN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
C(=O)N6CCN(CC6)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=
C5)OC(=O)N6CCN(CC6)C.Cl"
},
{
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 { 113, 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 "554.1932124"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}