PC-Compounds ::= {
{
id {
id cid 73603999
},
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
},
element {
s,
s,
s,
s,
o,
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,
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,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
36,
36,
37,
37,
38,
39,
39,
41,
41,
41
},
aid2 {
3,
15,
4,
19,
4,
22,
31,
20,
21,
24,
28,
31,
35,
60,
38,
62,
40,
41,
15,
16,
20,
19,
21,
25,
17,
21,
18,
22,
42,
18,
43,
44,
24,
20,
23,
26,
45,
27,
46,
47,
48,
49,
50,
51,
28,
52,
29,
30,
53,
32,
54,
33,
55,
34,
35,
56,
35,
57,
36,
37,
38,
58,
39,
59,
40,
40,
61,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 17,
bottom 13,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 18,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 14,
bottom 20,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 26,
bottom 16,
below 45,
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
},
conformers {
{
x {
{ 104492, 10, -4 },
{ 95253, 10, -4 },
{ 108319, 10, -4 },
{ 104492, 10, -4 },
{ 66637, 10, -4 },
{ 72187, 10, -4 },
{ 101784, 10, -4 },
{ 72154, 10, -4 },
{ 53565, 10, -4 },
{ 4253, 10, -3 },
{ 24068, 10, -4 },
{ 30579, 10, -4 },
{ 86014, 10, -4 },
{ 9334, 10, -3 },
{ 95253, 10, -4 },
{ 79578, 10, -4 },
{ 94447, 10, -4 },
{ 84779, 10, -4 },
{ 86014, 10, -4 },
{ 82187, 10, -4 },
{ 97166, 10, -4 },
{ 69893, 10, -4 },
{ 82187, 10, -4 },
{ 81402, 10, -4 },
{ 89881, 10, -4 },
{ 62956, 10, -4 },
{ 72273, 10, -4 },
{ 6396, 10, -3 },
{ 66185, 10, -4 },
{ 68446, 10, -4 },
{ 56821, 10, -4 },
{ 56271, 10, -4 },
{ 58532, 10, -4 },
{ 50261, 10, -4 },
{ 52444, 10, -4 },
{ 40444, 10, -4 },
{ 53516, 10, -4 },
{ 33884, 10, -4 },
{ 46956, 10, -4 },
{ 3714, 10, -3 },
{ 33835, 10, -4 },
{ 76462, 10, -4 },
{ 95248, 10, -4 },
{ 100645, 10, -4 },
{ 63856, 10, -4 },
{ 8824, 10, -3 },
{ 81917, 10, -4 },
{ 85717, 10, -4 },
{ 95794, 10, -4 },
{ 88017, 10, -4 },
{ 83968, 10, -4 },
{ 57119, 10, -4 },
{ 58676, 10, -4 },
{ 68558, 10, -4 },
{ 7222, 10, -3 },
{ 52496, 10, -4 },
{ 56159, 10, -4 },
{ 38426, 10, -4 },
{ 59602, 10, -4 },
{ 40157, 10, -4 },
{ 48974, 10, -4 },
{ 2, 10, 0 },
{ 27973, 10, -4 },
{ 35854, 10, -4 },
{ 39697, 10, -4 }
},
y {
{ -2418, 10, -4 },
{ 19886, 10, -4 },
{ 6821, 10, -4 },
{ 1606, 10, -3 },
{ 588, 10, -4 },
{ 6821, 10, -4 },
{ -6669, 10, -4 },
{ -30699, 10, -4 },
{ 11951, 10, -4 },
{ 3052, 10, -3 },
{ -8782, 10, -4 },
{ -27693, 10, -4 },
{ -2418, 10, -4 },
{ 1144, 10, -3 },
{ -6245, 10, -4 },
{ -9994, 10, -4 },
{ -16153, 10, -4 },
{ -18465, 10, -4 },
{ 1606, 10, -3 },
{ 6821, 10, -4 },
{ 2201, 10, -4 },
{ -8867, 10, -4 },
{ 25298, 10, -4 },
{ -27612, 10, -4 },
{ 22408, 10, -4 },
{ -15717, 10, -4 },
{ 26604, 10, -4 },
{ -25415, 10, -4 },
{ 1867, 10, -3 },
{ 35842, 10, -4 },
{ 2496, 10, -4 },
{ 19975, 10, -4 },
{ 37148, 10, -4 },
{ -5051, 10, -4 },
{ 29214, 10, -4 },
{ -3143, 10, -4 },
{ -14506, 10, -4 },
{ -1069, 10, -3 },
{ -22053, 10, -4 },
{ -20145, 10, -4 },
{ -37148, 10, -4 },
{ -2086, 10, -4 },
{ -22301, 10, -4 },
{ -16003, 10, -4 },
{ -7453, 10, -4 },
{ 2664, 10, -3 },
{ 31492, 10, -4 },
{ -32064, 10, -4 },
{ 24272, 10, -4 },
{ 28321, 10, -4 },
{ 20544, 10, -4 },
{ -13625, 10, -4 },
{ -2866, 10, -3 },
{ 12942, 10, -4 },
{ 40761, 10, -4 },
{ 15057, 10, -4 },
{ 42876, 10, -4 },
{ 2719, 10, -4 },
{ -15689, 10, -4 },
{ 36248, 10, -4 },
{ -27916, 10, -4 },
{ -13462, 10, -4 },
{ -39166, 10, -4 },
{ -4301, 10, -3 },
{ -35129, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
19,
22,
27,
27,
29,
30,
32,
33,
34,
34,
36,
37,
38,
39
},
aid2 {
17,
42,
23,
5,
29,
30,
32,
33,
35,
35,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 113, 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 12
},
{
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 6
},
{
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 '00000371E07B3C007000000000000000000000000001600000003C60
80000400162C58814000001E04000800000C3CE1D806320E83000600880221D218008208002420
000888018E88C80F663286B53B97712324C6119BB987DAFDBFDE20000100000040004000020000
008000000000000000'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 "[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,
17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]o
ctadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxy-benzoate"
},
{
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 "3-hydroxy-4-methoxybenzoic acid
[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,1
4,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-
yl] 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 "[(1R,8S,9S,12R)-12-[(4-hydroxy
phenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazate
tracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl]
3-hydroxy-4-methoxybenzoate"
},
{
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 "[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,
17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]o
ctadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate"
},
{
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 "[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,
17-bis(oxidanylidene)-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2
.01,10.03,9]octadeca-3,6-dien-8-yl] 4-methoxy-3-oxidanyl-benzoate"
},
{
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 "3-hydroxy-4-methoxy-benzoic acid
[(1R,8S,9S,12R)-12-(4-hydroxybenzyl)-11,17-diketo-18-methyl-5-oxa-13,14,15,16
-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl]
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/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(3
7-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-1
5-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ONXASDRNDFVLMR-DOQQYFFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "632.04155042"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H24N2O8S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=O)C23CC4=COC=CC(C4N2C(=O)C1(SSSS3)CC5=CC=C(C=C5)O)OC
(=O)C6=CC(=C(C=C6)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=O)[C@]23CC4=COC=C[C@@H]([C@H]4N2C(=O)[C@]1(SSSS3)CC5
=CC=C(C=C5)O)OC(=O)C6=CC(=C(C=C6)OC)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 { 227, 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 "632.04155042"
}
},
count {
heavy-atom 41,
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
}
}
}