PC-Compounds ::= {
{
id {
id cid 16399878
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26
},
aid2 {
27,
12,
14,
7,
8,
14,
10,
17,
32,
12,
16,
22,
9,
12,
28,
10,
15,
29,
11,
30,
31,
11,
13,
17,
18,
16,
20,
21,
33,
34,
19,
23,
35,
24,
38,
25,
36,
26,
37,
39,
40,
41,
24,
42,
43,
27,
44,
27,
45
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 15,
below 29,
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
},
conformers {
{
x {
{ 75323, 10, -4 },
{ 70213, 10, -4 },
{ 82788, 10, -4 },
{ 69654, 10, -4 },
{ 45124, 10, -4 },
{ 83618, 10, -4 },
{ 66564, 10, -4 },
{ 62962, 10, -4 },
{ 56782, 10, -4 },
{ 53181, 10, -4 },
{ 50091, 10, -4 },
{ 73413, 10, -4 },
{ 4015, 10, -3 },
{ 79808, 10, -4 },
{ 66053, 10, -4 },
{ 86837, 10, -4 },
{ 37086, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 59361, 10, -4 },
{ 75834, 10, -4 },
{ 90281, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 62451, 10, -4 },
{ 78924, 10, -4 },
{ 72233, 10, -4 },
{ 63875, 10, -4 },
{ 69027, 10, -4 },
{ 51524, 10, -4 },
{ 59105, 10, -4 },
{ 45113, 10, -4 },
{ 92319, 10, -4 },
{ 90629, 10, -4 },
{ 35313, 10, -4 },
{ 53297, 10, -4 },
{ 79983, 10, -4 },
{ 25152, 10, -4 },
{ 85658, 10, -4 },
{ 94412, 10, -4 },
{ 94904, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 58303, 10, -4 },
{ 84989, 10, -4 }
},
y {
{ 36153, 10, -4 },
{ -36153, 10, -4 },
{ 2547, 10, -4 },
{ -9321, 10, -4 },
{ 1854, 10, -4 },
{ -24592, 10, -4 },
{ -18831, 10, -4 },
{ -1889, 10, -4 },
{ -2091, 10, -3 },
{ -3968, 10, -4 },
{ -13479, 10, -4 },
{ -26679, 10, -4 },
{ -13453, 10, -4 },
{ -6998, 10, -4 },
{ 7621, 10, -4 },
{ -14685, 10, -4 },
{ -3996, 10, -4 },
{ -21248, 10, -4 },
{ -1679, 10, -4 },
{ 15053, 10, -4 },
{ 97, 10, -2 },
{ -32049, 10, -4 },
{ -19165, 10, -4 },
{ -9314, 10, -4 },
{ 24563, 10, -4 },
{ 19211, 10, -4 },
{ 26642, 10, -4 },
{ -26895, 10, -4 },
{ -6, 10, -2 },
{ -24196, 10, -4 },
{ -26659, 10, -4 },
{ 8054, 10, -4 },
{ -17582, 10, -4 },
{ -978, 10, -3 },
{ -27124, 10, -4 },
{ 13764, 10, -4 },
{ 5093, 10, -4 },
{ 4241, 10, -4 },
{ -3618, 10, -3 },
{ -36672, 10, -4 },
{ -27918, 10, -4 },
{ -23785, 10, -4 },
{ -7996, 10, -4 },
{ 29171, 10, -4 },
{ 205, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
10,
11,
13,
13,
15,
15,
17,
18,
19,
20,
21,
23,
25,
26
},
aid2 {
10,
17,
28,
15,
11,
13,
17,
18,
20,
21,
19,
23,
24,
25,
26,
24,
27,
27
}
}
}
}
}
},
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 { 621, 10, 0 }
},
{
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 2
},
{
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 1
},
{
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 1
},
{
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 '00000371E07B30000400000000000000000000000001600000003C78
81000000000058B1F400001E02100000000C2AC19E2432C0F3C99000A803257254008280202107
20089921B866980860F2C193B1942008609600C8C8071889C09E84000000000200000800000000
040000000000000000'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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8
.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
},
{
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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8
.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
},
{
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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetra
cyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen
e-4,7-dione"
},
{
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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8
.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
},
{
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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8
.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
},
{
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 "(8S)-2-(4-chlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8
.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H18ClN3O2/c1-24-11-18(26)25-17(21(24)27)10-15-
14-4-2-3-5-16(14)23-19(15)20(25)12-6-8-13(22)9-7-12/h2-9,17,20,23H,10-11H2,1H3
/t17-,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HERFNNTYFIIIDQ-DIMJTDRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.1087545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H18ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC(=O)N2[C@H](C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35"
},
{
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 { 564, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.1087545"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}