PC-Compounds ::= {
{
id {
id cid 71142594
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
21,
22,
10,
31,
18,
22,
31,
33,
30,
59,
31,
12,
13,
18,
16,
25,
11,
20,
22,
15,
17,
16,
17,
14,
41,
42,
16,
19,
18,
21,
43,
23,
24,
26,
44,
45,
46,
47,
25,
27,
28,
48,
49,
29,
50,
51,
52,
30,
53,
54,
55,
56,
32,
57,
32,
58,
34,
60,
61,
35,
36,
37,
62,
38,
63,
39,
64,
39,
65,
40,
66,
67,
68
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 20,
bottom 11,
below 22,
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
},
conformers {
{
x {
{ 59302, 10, -4 },
{ 78242, 10, -4 },
{ 33162, 10, -4 },
{ 77002, 10, -4 },
{ 93141, 10, -4 },
{ 3776, 10, -3 },
{ 78042, 10, -4 },
{ 41822, 10, -4 },
{ 54598, 10, -4 },
{ 68243, 10, -4 },
{ 59143, 10, -4 },
{ 50482, 10, -4 },
{ 34452, 10, -4 },
{ 38503, 10, -4 },
{ 50482, 10, -4 },
{ 4839, 10, -3 },
{ 59143, 10, -4 },
{ 41822, 10, -4 },
{ 34138, 10, -4 },
{ 73142, 10, -4 },
{ 50322, 10, -4 },
{ 68323, 10, -4 },
{ 40152, 10, -4 },
{ 24181, 10, -4 },
{ 50451, 10, -4 },
{ 68042, 10, -4 },
{ 35606, 10, -4 },
{ 2, 10, 0 },
{ 56917, 10, -4 },
{ 4187, 10, -3 },
{ 83142, 10, -4 },
{ 52598, 10, -4 },
{ 9804, 10, -3 },
{ 10804, 10, -3 },
{ 112939, 10, -4 },
{ 113139, 10, -4 },
{ 122939, 10, -4 },
{ 123139, 10, -4 },
{ 128038, 10, -4 },
{ 138038, 10, -4 },
{ 30798, 10, -4 },
{ 29087, 10, -4 },
{ 64512, 10, -4 },
{ 77845, 10, -4 },
{ 77937, 10, -4 },
{ 48142, 10, -4 },
{ 4423, 10, -3 },
{ 2469, 10, -3 },
{ 18184, 10, -4 },
{ 62709, 10, -4 },
{ 6488, 10, -3 },
{ 73376, 10, -4 },
{ 29432, 10, -4 },
{ 14368, 10, -4 },
{ 17408, 10, -4 },
{ 25632, 10, -4 },
{ 63076, 10, -4 },
{ 56257, 10, -4 },
{ 4138, 10, -3 },
{ 9219, 10, -3 },
{ 99046, 10, -4 },
{ 109777, 10, -4 },
{ 110102, 10, -4 },
{ 125976, 10, -4 },
{ 126301, 10, -4 },
{ 137966, 10, -4 },
{ 144237, 10, -4 },
{ 138109, 10, -4 }
},
y {
{ 48485, 10, -4 },
{ 32745, 10, -4 },
{ 32792, 10, -4 },
{ 48243, 10, -4 },
{ 23912, 10, -4 },
{ -43452, 10, -4 },
{ 15426, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ 32861, 10, -4 },
{ 27792, 10, -4 },
{ 12792, 10, -4 },
{ 11121, 10, -4 },
{ 2043, 10, -4 },
{ 32792, 10, -4 },
{ 3074, 10, -4 },
{ 17792, 10, -4 },
{ 27792, 10, -4 },
{ -7346, 10, -4 },
{ 24143, 10, -4 },
{ 43207, 10, -4 },
{ 43277, 10, -4 },
{ -15775, 10, -4 },
{ -8268, 10, -4 },
{ -14702, 10, -4 },
{ 15541, 10, -4 },
{ -25556, 10, -4 },
{ -17352, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ 24027, 10, -4 },
{ -33217, 10, -4 },
{ 15194, 10, -4 },
{ 15079, 10, -4 },
{ 6361, 10, -4 },
{ 23681, 10, -4 },
{ 6246, 10, -4 },
{ 23565, 10, -4 },
{ 14847, 10, -4 },
{ 14732, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ 14692, 10, -4 },
{ 20103, 10, -4 },
{ 28073, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -2089, 10, -4 },
{ -6693, 10, -4 },
{ 18703, 10, -4 },
{ 10208, 10, -4 },
{ 12379, 10, -4 },
{ -26127, 10, -4 },
{ -1476, 10, -3 },
{ -22984, 10, -4 },
{ -19944, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ -48485, 10, -4 },
{ 13141, 10, -4 },
{ 9076, 10, -4 },
{ 1028, 10, -4 },
{ 29085, 10, -4 },
{ 841, 10, -4 },
{ 28898, 10, -4 },
{ 8532, 10, -4 },
{ 1466, 10, -3 },
{ 20931, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
14,
14,
15,
19,
23,
23,
25,
27,
29,
30,
34,
34,
35,
36,
37,
38
},
aid2 {
12,
18,
16,
25,
2,
15,
17,
17,
16,
19,
18,
23,
25,
27,
29,
30,
32,
32,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 111, 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 1
},
{
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 '00000371E07B38000000000000000000000000000001600000003C60
81020000000058B1F400001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD81966F6C2F19FB6700866E611CEF907B0C0F00EC0400100000200008080020000
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-7-hydroxy-14,18-dioxo-17-oxa-3,13-dia
zapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hept
aen-19-yl] p-tolylmethyl carbonate"
},
{
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 "carbonic acid
[(19S)-10,19-diethyl-7-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-19-yl]
(4-methylphenyl)methyl ester"
},
{
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-7-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-19-yl] (4-methylphenyl)methyl
carbonate"
},
{
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-7-hydroxy-14,18-dioxo-17-oxa-3,13-dia
zapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hept
aen-19-yl] (4-methylphenyl)methyl carbonate"
},
{
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-7-oxidanyl-14,18-bis(oxidanylidene)-1
7-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-19-yl] (4-methylphenyl)methyl carbonate"
},
{
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 "carbonic acid
[(19S)-10,19-diethyl-7-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-19-yl]
(4-methylbenzyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H28N2O7/c1-4-20-21-12-19(34)10-11-25(21)32-27-
22(20)14-33-26(27)13-24-23(28(33)35)16-38-29(36)31(24,5-2)40-30(37)39-15-18-8-
6-17(3)7-9-18/h6-13,34H,4-5,14-16H2,1-3H3/t31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGZMJSMRSFPASD-HKBQPEDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "540.18965124"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H28N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.6"
},
{
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)OC(=O)OCC5=CC=C(C=C5)
C)C2=NC6=C1C=C(C=C6)O"
},
{
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)OC(=O)OCC5=CC=C(C
=C5)C)C2=NC6=C1C=C(C=C6)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 { 115, 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 "540.18965124"
}
},
count {
heavy-atom 40,
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 1,
tautomers -1
}
}
}