PC-Compounds ::= {
{
id {
id cid 57399248
},
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
cl,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
25,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38
},
aid2 {
39,
13,
22,
30,
19,
24,
11,
16,
44,
13,
15,
20,
18,
19,
63,
24,
27,
72,
11,
12,
14,
40,
13,
41,
17,
42,
43,
45,
46,
47,
19,
21,
48,
22,
49,
50,
51,
52,
53,
23,
24,
54,
55,
56,
57,
58,
59,
60,
61,
62,
29,
64,
65,
26,
27,
66,
67,
28,
68,
69,
70,
71,
30,
31,
33,
34,
32,
35,
73,
36,
74,
37,
75,
38,
76,
36,
77,
78,
39,
79,
39,
80
},
order {
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 10,
bottom 13,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 19,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 24,
bottom 23,
below 54,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 46141, 10, -4 },
{ 2822, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 37161, 10, -4 },
{ 2814, 10, -3 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 44682, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 4269, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 57932, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 80622, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 66592, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 66592, 10, -4 },
{ 51546, 10, -4 },
{ 22887, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 37185, 10, -4 },
{ 22759, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 }
},
y {
{ -9654, 10, -4 },
{ 35346, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ -9654, 10, -4 },
{ 10346, 10, -4 },
{ 20346, 10, -4 },
{ 10346, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ 20346, 10, -4 },
{ 35346, 10, -4 },
{ 25346, 10, -4 },
{ 20346, 10, -4 },
{ 25346, 10, -4 },
{ 5346, 10, -4 },
{ 40346, 10, -4 },
{ 5346, 10, -4 },
{ 20346, 10, -4 },
{ 10346, 10, -4 },
{ 35346, 10, -4 },
{ -4654, 10, -4 },
{ 10346, 10, -4 },
{ -4654, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ -19654, 10, -4 },
{ -24654, 10, -4 },
{ 5346, 10, -4 },
{ -19654, 10, -4 },
{ -35069, 10, -4 },
{ -24722, 10, -4 },
{ 10346, 10, -4 },
{ -4654, 10, -4 },
{ -40346, 10, -4 },
{ -35138, 10, -4 },
{ 5346, 10, -4 },
{ -9654, 10, -4 },
{ -4654, 10, -4 },
{ 19146, 10, -4 },
{ 16096, 10, -4 },
{ 3427, 10, -3 },
{ 41172, 10, -4 },
{ 7246, 10, -4 },
{ 25716, 10, -4 },
{ 17246, 10, -4 },
{ 14977, 10, -4 },
{ 28446, 10, -4 },
{ 11172, 10, -4 },
{ 427, 10, -3 },
{ 45716, 10, -4 },
{ 43446, 10, -4 },
{ 34977, 10, -4 },
{ 11546, 10, -4 },
{ 10346, 10, -4 },
{ 4146, 10, -4 },
{ 10346, 10, -4 },
{ 35346, 10, -4 },
{ 41546, 10, -4 },
{ 35346, 10, -4 },
{ -3577, 10, -4 },
{ -1048, 10, -3 },
{ 7246, 10, -4 },
{ 15096, 10, -4 },
{ 15096, 10, -4 },
{ -29403, 10, -4 },
{ -29403, 10, -4 },
{ -14904, 10, -4 },
{ -14904, 10, -4 },
{ -2548, 10, -3 },
{ -18577, 10, -4 },
{ -6554, 10, -4 },
{ -38106, 10, -4 },
{ -2156, 10, -3 },
{ 16546, 10, -4 },
{ -7754, 10, -4 },
{ -46546, 10, -4 },
{ -38217, 10, -4 },
{ 8446, 10, -4 },
{ -15854, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
18,
28,
28,
29,
29,
30,
31,
32,
33,
34,
35,
37,
38
},
aid2 {
14,
41,
21,
23,
30,
31,
33,
34,
32,
35,
36,
37,
38,
36,
39,
39
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 791, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB8000400000000000000000000000000000000003060
00000000000000014000001E02100000000D2EE19826320683C004008802215210000208002025
000888818E0A880E663285B33B973820A4D61198A80798D8A28E04000000000800000800000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-6-[(1
S)-1-methylpropyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-tr
iene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl
]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl
]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4
.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl
]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl
]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,9R,12R)-12-(4-chlorobenzyl)-8,9-dimethyl-6-[(1S)-1-met
hylpropyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,1
0,13-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H41ClN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)3
4-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32
-27/h6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,
21+,25+,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UKTFKKQZZNIQCZ-QIDJRYDTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "556.2816335"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H41ClN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=
C(C=C3)Cl)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=
CC=C2OCCN1)CC3=CC=C(C=C3)Cl)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 998, 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 "556.2816335"
}
},
count {
heavy-atom 39,
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
}
}
}