PC-Compounds ::= {
{
id {
id cid 44484023
},
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,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
40,
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,
75,
39,
76,
40,
77,
40,
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,
double,
single,
single,
single,
double,
single,
double,
single,
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 {
{ 2, 10, 0 },
{ 48284, 10, -4 },
{ 68259, 10, -4 },
{ 58808, 10, -4 },
{ 97634, 10, -4 },
{ 11939, 10, -3 },
{ 41213, 10, -4 },
{ 55355, 10, -4 },
{ 9439, 10, -3 },
{ 55355, 10, -4 },
{ 75972, 10, -4 },
{ 81324, 10, -4 },
{ 69405, 10, -4 },
{ 72086, 10, -4 },
{ 61495, 10, -4 },
{ 78659, 10, -4 },
{ 90563, 10, -4 },
{ 62839, 10, -4 },
{ 80002, 10, -4 },
{ 72092, 10, -4 },
{ 65015, 10, -4 },
{ 10439, 10, -3 },
{ 81324, 10, -4 },
{ 68062, 10, -4 },
{ 90563, 10, -4 },
{ 81324, 10, -4 },
{ 72086, 10, -4 },
{ 74628, 10, -4 },
{ 10939, 10, -3 },
{ 10939, 10, -3 },
{ 82843, 10, -4 },
{ 63725, 10, -4 },
{ 65005, 10, -4 },
{ 52767, 10, -4 },
{ 41213, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 27071, 10, -4 },
{ 8648, 10, -3 },
{ 7431, 10, -3 },
{ 66005, 10, -4 },
{ 58611, 10, -4 },
{ 5559, 10, -3 },
{ 84854, 10, -4 },
{ 79977, 10, -4 },
{ 9671, 10, -3 },
{ 91372, 10, -4 },
{ 56644, 10, -4 },
{ 6152, 10, -3 },
{ 82886, 10, -4 },
{ 85908, 10, -4 },
{ 68781, 10, -4 },
{ 7668, 10, -3 },
{ 70093, 10, -4 },
{ 62394, 10, -4 },
{ 10129, 10, -3 },
{ 87524, 10, -4 },
{ 81324, 10, -4 },
{ 75124, 10, -4 },
{ 81709, 10, -4 },
{ 110467, 10, -4 },
{ 103564, 10, -4 },
{ 104021, 10, -4 },
{ 11249, 10, -3 },
{ 114759, 10, -4 },
{ 88598, 10, -4 },
{ 58025, 10, -4 },
{ 46778, 10, -4 },
{ 51162, 10, -4 },
{ 58756, 10, -4 },
{ 60072, 10, -4 },
{ 12249, 10, -3 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 18494, 10, -4 },
{ 38335, 10, -4 }
},
y {
{ 62304, 10, -4 },
{ 3402, 10, -3 },
{ 13227, 10, -4 },
{ -28785, 10, -4 },
{ -3083, 10, -4 },
{ 21887, 10, -4 },
{ 26949, 10, -4 },
{ 41091, 10, -4 },
{ 13227, 10, -4 },
{ 26949, 10, -4 },
{ -26458, 10, -4 },
{ 26292, 10, -4 },
{ -42485, 10, -4 },
{ 22466, 10, -4 },
{ -48603, 10, -4 },
{ -46276, 10, -4 },
{ 22466, 10, -4 },
{ -58513, 10, -4 },
{ -56186, 10, -4 },
{ -62304, 10, -4 },
{ 29537, 10, -4 },
{ 13227, 10, -4 },
{ 36292, 10, -4 },
{ -32576, 10, -4 },
{ 3988, 10, -4 },
{ 161, 10, -4 },
{ 3988, 10, -4 },
{ -16548, 10, -4 },
{ 21887, 10, -4 },
{ 4567, 10, -4 },
{ -10144, 10, -4 },
{ -2225, 10, -4 },
{ -12562, 10, -4 },
{ 17289, 10, -4 },
{ 41091, 10, -4 },
{ 38502, 10, -4 },
{ 5075, 10, -3 },
{ 45573, 10, -4 },
{ 57821, 10, -4 },
{ 55233, 10, -4 },
{ 29737, 10, -4 },
{ -38692, 10, -4 },
{ 21256, 10, -4 },
{ -43115, 10, -4 },
{ -5049, 10, -3 },
{ -46523, 10, -4 },
{ -40218, 10, -4 },
{ 23275, 10, -4 },
{ 28613, 10, -4 },
{ -58266, 10, -4 },
{ -64571, 10, -4 },
{ -61674, 10, -4 },
{ -54299, 10, -4 },
{ -67546, 10, -4 },
{ -66475, 10, -4 },
{ 33093, 10, -4 },
{ 35156, 10, -4 },
{ 7857, 10, -4 },
{ 36292, 10, -4 },
{ 42492, 10, -4 },
{ 36292, 10, -4 },
{ -28808, 10, -4 },
{ 27993, 10, -4 },
{ 24008, 10, -4 },
{ 1467, 10, -4 },
{ -803, 10, -4 },
{ 7667, 10, -4 },
{ -1245, 10, -3 },
{ 214, 10, -4 },
{ 18894, 10, -4 },
{ 113, 10, -2 },
{ 15685, 10, -4 },
{ -16318, 10, -4 },
{ 27256, 10, -4 },
{ 32514, 10, -4 },
{ 52355, 10, -4 },
{ 43969, 10, -4 },
{ 6381, 10, -3 }
},
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 { 963, 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
000888190E6EC80E3636C5B79B877968E6F611D8E987BCC8208E00420040000800000084008000
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 "N-[(2R,3R)-2-[[(4-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-[[(4-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-[[(4-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-[[(4-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-[[(4-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-[[(4-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)25-15-
23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(3
0)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NJHUJZWBYRHXDV-DVHCVUMVSA-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=C(C=C4)Cl)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=C(C=C4)Cl)[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
}
}
}