PC-Compounds ::= {
{
id {
id cid 56832483
},
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
},
element {
cl,
s,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
6,
6,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
36,
7,
8,
10,
35,
14,
27,
24,
25,
29,
74,
17,
22,
25,
21,
34,
24,
28,
62,
14,
17,
23,
41,
15,
16,
24,
42,
21,
43,
18,
44,
45,
19,
46,
47,
48,
49,
20,
50,
51,
20,
52,
53,
54,
55,
56,
57,
29,
30,
58,
59,
60,
61,
26,
27,
31,
32,
31,
33,
63,
64,
65,
66,
67,
68,
33,
69,
73,
70,
71,
72,
36,
37,
38,
39,
75,
40,
76,
40,
77,
78
},
order {
single,
double,
double,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 17,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 21,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 29,
bottom 30,
below 58,
parity clockwise,
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
},
conformers {
{
x {
{ 48978, 10, -4 },
{ 43801, 10, -4 },
{ 63776, 10, -4 },
{ 54326, 10, -4 },
{ 93151, 10, -4 },
{ 114907, 10, -4 },
{ 3673, 10, -3 },
{ 50872, 10, -4 },
{ 89907, 10, -4 },
{ 50872, 10, -4 },
{ 71489, 10, -4 },
{ 76842, 10, -4 },
{ 64922, 10, -4 },
{ 67603, 10, -4 },
{ 57012, 10, -4 },
{ 74176, 10, -4 },
{ 8608, 10, -3 },
{ 58356, 10, -4 },
{ 75519, 10, -4 },
{ 67609, 10, -4 },
{ 60532, 10, -4 },
{ 99907, 10, -4 },
{ 76842, 10, -4 },
{ 63579, 10, -4 },
{ 8608, 10, -3 },
{ 76842, 10, -4 },
{ 67603, 10, -4 },
{ 70146, 10, -4 },
{ 104907, 10, -4 },
{ 104907, 10, -4 },
{ 7836, 10, -3 },
{ 59242, 10, -4 },
{ 60522, 10, -4 },
{ 48284, 10, -4 },
{ 3673, 10, -3 },
{ 39318, 10, -4 },
{ 27071, 10, -4 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 22588, 10, -4 },
{ 81997, 10, -4 },
{ 59185, 10, -4 },
{ 61522, 10, -4 },
{ 54128, 10, -4 },
{ 51107, 10, -4 },
{ 80371, 10, -4 },
{ 75494, 10, -4 },
{ 92227, 10, -4 },
{ 8689, 10, -3 },
{ 52161, 10, -4 },
{ 57037, 10, -4 },
{ 78403, 10, -4 },
{ 81425, 10, -4 },
{ 64298, 10, -4 },
{ 72197, 10, -4 },
{ 6561, 10, -3 },
{ 57912, 10, -4 },
{ 96807, 10, -4 },
{ 83042, 10, -4 },
{ 76842, 10, -4 },
{ 70642, 10, -4 },
{ 77226, 10, -4 },
{ 105984, 10, -4 },
{ 99081, 10, -4 },
{ 99538, 10, -4 },
{ 108007, 10, -4 },
{ 110277, 10, -4 },
{ 84115, 10, -4 },
{ 53542, 10, -4 },
{ 42296, 10, -4 },
{ 4668, 10, -3 },
{ 54273, 10, -4 },
{ 55589, 10, -4 },
{ 118007, 10, -4 },
{ 25466, 10, -4 },
{ 33852, 10, -4 },
{ 14011, 10, -4 },
{ 18204, 10, -4 }
},
y {
{ 5558, 10, -3 },
{ 36261, 10, -4 },
{ 15468, 10, -4 },
{ -26543, 10, -4 },
{ -842, 10, -4 },
{ 24128, 10, -4 },
{ 2919, 10, -3 },
{ 43332, 10, -4 },
{ 15468, 10, -4 },
{ 2919, 10, -3 },
{ -24216, 10, -4 },
{ 28534, 10, -4 },
{ -40244, 10, -4 },
{ 24707, 10, -4 },
{ -46362, 10, -4 },
{ -44035, 10, -4 },
{ 24707, 10, -4 },
{ -56271, 10, -4 },
{ -53944, 10, -4 },
{ -60062, 10, -4 },
{ 31778, 10, -4 },
{ 15468, 10, -4 },
{ 38534, 10, -4 },
{ -30334, 10, -4 },
{ 623, 10, -3 },
{ 2403, 10, -4 },
{ 623, 10, -3 },
{ -14307, 10, -4 },
{ 24128, 10, -4 },
{ 6808, 10, -4 },
{ -7902, 10, -4 },
{ 17, 10, -4 },
{ -10321, 10, -4 },
{ 19531, 10, -4 },
{ 43332, 10, -4 },
{ 52991, 10, -4 },
{ 40744, 10, -4 },
{ 60062, 10, -4 },
{ 47815, 10, -4 },
{ 57474, 10, -4 },
{ 31978, 10, -4 },
{ -37893, 10, -4 },
{ 23497, 10, -4 },
{ -40874, 10, -4 },
{ -48249, 10, -4 },
{ -44281, 10, -4 },
{ -37977, 10, -4 },
{ 25516, 10, -4 },
{ 30854, 10, -4 },
{ -56025, 10, -4 },
{ -62329, 10, -4 },
{ -59433, 10, -4 },
{ -52057, 10, -4 },
{ -65304, 10, -4 },
{ -64233, 10, -4 },
{ 35334, 10, -4 },
{ 37397, 10, -4 },
{ 10099, 10, -4 },
{ 38534, 10, -4 },
{ 44734, 10, -4 },
{ 38534, 10, -4 },
{ -26567, 10, -4 },
{ 30234, 10, -4 },
{ 26249, 10, -4 },
{ 3708, 10, -4 },
{ 1439, 10, -4 },
{ 9908, 10, -4 },
{ -10209, 10, -4 },
{ 2455, 10, -4 },
{ 21135, 10, -4 },
{ 13542, 10, -4 },
{ 17926, 10, -4 },
{ -14076, 10, -4 },
{ 29498, 10, -4 },
{ 34755, 10, -4 },
{ 66051, 10, -4 },
{ 4621, 10, -3 },
{ 61858, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
22,
26,
26,
27,
28,
28,
32,
35,
35,
36,
37,
38,
39
},
aid2 {
23,
21,
30,
27,
31,
32,
31,
33,
33,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 971, 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 7
},
{
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 2
},
{
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 8
},
{
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 '00000371F07B38004400000000000000000000000000000000003060
C0000000160000014000001E06104800000D3EE1D82632C783C00602880225525070C208102527
000888190E6EC80E3636C5B79B877968E6F611D8E987BCC8208E00400040000800800080008000
100100000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-8-yl]cyclohexanecarboxamide"
},
{
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 "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]cyclohexanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfon
yl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4
-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfonyl-methylamino]methyl
]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]cyclohexanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfonyl-methyl-amino]methy
l]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-
benzoxazocin-8-yl]cyclohexanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R)-2-[[(2-chlorophenyl)sulfonyl-methyl-amino]methy
l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzox
azocin-8-yl]cyclohexanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)23-15-
22(31-28(35)21-9-5-4-6-10-21)13-14-25(23)39-26(19)17-32(3)40(37,38)27-12-8-7-1
1-24(27)30/h7-8,11-15,19-21,26,34H,4-6,9-10,16-18H2,1-3H3,(H,31,35)/t19-,20-,2
6+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NKERWEVZLHIASC-KYTVRQNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "591.2169848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H38ClN3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "592.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)OC1CN(C)S(=O)(=O)C
4=CC=CC=C4Cl)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S
(=O)(=O)C4=CC=CC=C4Cl)[C@H](C)CO"
},
{
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 { 125, 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 "591.2169848"
}
},
count {
heavy-atom 40,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}