PC-Compounds ::= {
{
id {
id cid 56589033
},
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
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31
},
aid2 {
29,
30,
6,
12,
13,
10,
13,
15,
8,
21,
14,
20,
42,
9,
11,
32,
12,
13,
33,
11,
14,
34,
35,
36,
18,
37,
16,
17,
38,
39,
17,
19,
40,
41,
43,
44,
45,
20,
23,
22,
46,
47,
48,
24,
26,
25,
49,
25,
50,
51,
27,
28,
30,
52,
29,
53,
31,
31,
54
},
order {
single,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 11,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 18,
bottom 9,
below 37,
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
},
conformers {
{
x {
{ 83716, 10, -4 },
{ 52248, 10, -4 },
{ 2, 10, 0 },
{ 45112, 10, -4 },
{ 53935, 10, -4 },
{ 26079, 10, -4 },
{ 64688, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 53935, 10, -4 },
{ 44996, 10, -4 },
{ 26079, 10, -4 },
{ 44996, 10, -4 },
{ 62596, 10, -4 },
{ 62596, 10, -4 },
{ 71256, 10, -4 },
{ 71256, 10, -4 },
{ 22972, 10, -4 },
{ 78626, 10, -4 },
{ 74575, 10, -4 },
{ 22972, 10, -4 },
{ 80524, 10, -4 },
{ 88907, 10, -4 },
{ 90831, 10, -4 },
{ 9505, 10, -3 },
{ 76343, 10, -4 },
{ 66386, 10, -4 },
{ 8212, 10, -3 },
{ 7794, 10, -3 },
{ 62205, 10, -4 },
{ 67982, 10, -4 },
{ 35068, 10, -4 },
{ 35068, 10, -4 },
{ 54001, 10, -4 },
{ 4106, 10, -3 },
{ 49042, 10, -4 },
{ 19954, 10, -4 },
{ 66581, 10, -4 },
{ 5861, 10, -3 },
{ 77362, 10, -4 },
{ 73376, 10, -4 },
{ 60547, 10, -4 },
{ 28866, 10, -4 },
{ 21046, 10, -4 },
{ 17079, 10, -4 },
{ 17079, 10, -4 },
{ 21046, 10, -4 },
{ 28866, 10, -4 },
{ 91368, 10, -4 },
{ 94451, 10, -4 },
{ 101215, 10, -4 },
{ 62804, 10, -4 },
{ 88294, 10, -4 },
{ 6539, 10, -3 }
},
y {
{ -42032, 10, -4 },
{ -2755, 10, -3 },
{ 21686, 10, -4 },
{ 42032, 10, -4 },
{ 26686, 10, -4 },
{ 13303, 10, -4 },
{ 1968, 10, -4 },
{ 16478, 10, -4 },
{ 26894, 10, -4 },
{ 16686, 10, -4 },
{ 11339, 10, -4 },
{ 30068, 10, -4 },
{ 32032, 10, -4 },
{ 11686, 10, -4 },
{ 31686, 10, -4 },
{ 16686, 10, -4 },
{ 26686, 10, -4 },
{ 39573, 10, -4 },
{ 10015, 10, -4 },
{ 937, 10, -4 },
{ 3798, 10, -4 },
{ -7538, 10, -4 },
{ 11247, 10, -4 },
{ -6544, 10, -4 },
{ 2912, 10, -4 },
{ -16622, 10, -4 },
{ -17544, 10, -4 },
{ -24785, 10, -4 },
{ -33869, 10, -4 },
{ -26628, 10, -4 },
{ -34791, 10, -4 },
{ 8022, 10, -4 },
{ 3535, 10, -3 },
{ 8186, 10, -4 },
{ 6549, 10, -4 },
{ 6641, 10, -4 },
{ 3103, 10, -3 },
{ 36435, 10, -4 },
{ 36435, 10, -4 },
{ 25609, 10, -4 },
{ 32512, 10, -4 },
{ -2647, 10, -4 },
{ 41499, 10, -4 },
{ 45466, 10, -4 },
{ 37647, 10, -4 },
{ 5724, 10, -4 },
{ -2095, 10, -4 },
{ 1872, 10, -4 },
{ 16938, 10, -4 },
{ -11577, 10, -4 },
{ 3578, 10, -4 },
{ -12483, 10, -4 },
{ -24214, 10, -4 },
{ -40423, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
12,
14,
16,
19,
19,
20,
22,
23,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
14,
20,
32,
33,
34,
18,
16,
19,
20,
23,
22,
24,
25,
25,
27,
28,
30,
29,
31,
31
}
}
}
}
}
},
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 { 715, 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 "2021.05.07"
},
value ival 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B3000060000000000000000000000000162C000003C78
81000000000058B1F400001E02140000000D3EE19E2632C0F3D99000A803257254008280202105
202899213846980860FEC1D39194200866B600C8C80798D9E39E80000220008200000000044001
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 "(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5
,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,17-tetr
aen-9-one"
},
{
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 "(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5
,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-1(13),14(19),15,17-tet
raen-9-one"
},
{
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 "(2S,4S,7S,8R)-18-(3,5-dichloro
phenyl)-5,7-dimethyl-6-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.0<
SUP>4,8.014,19]icosa-1(13),14(19),15,17-tetraen-9-one"
},
{
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 "(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5
,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,17-tetr
aen-9-one"
},
{
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 "(2S,4S,7S,8R)-18-[3,5-bis(chloranyl)phenyl]-5,7-dimethyl-6
-oxa-5,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14(19),15,1
7-tetraen-9-one"
},
{
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 "(2S,4S,7S,8R)-18-(3,5-dichlorophenyl)-5,7-dimethyl-6-oxa-5
,10,20-triazapentacyclo[11.7.0.02,10.04,8.014,19]eicosa-1(13),14(19),15,17-tet
raen-9-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H23Cl2N3O2/c1-12-21-19(28(2)31-12)11-20-23-18(
6-7-29(20)24(21)30)17-5-3-4-16(22(17)27-23)13-8-14(25)10-15(26)9-13/h3-5,8-10,
12,19-21,27H,6-7,11H2,1-2H3/t12-,19-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OWCDYHJVZBRNBK-XSGSXHBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "455.1167324"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23Cl2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2C(CC3C4=C(CCN3C2=O)C5=C(N4)C(=CC=C5)C6=CC(=CC(=C6)Cl)
Cl)N(O1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@H]2[C@H](C[C@H]3C4=C(CCN3C2=O)C5=C(N4)C(=CC=C5)C
6=CC(=CC(=C6)Cl)Cl)N(O1)C"
},
{
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 { 486, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.1167324"
}
},
count {
heavy-atom 31,
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
}
}
}