PC-Compounds ::= {
{
id {
id cid 44202729
},
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
},
element {
s,
f,
f,
f,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
5,
6,
7,
7,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
8,
9,
12,
29,
44,
44,
44,
16,
22,
21,
24,
66,
37,
17,
19,
21,
18,
26,
30,
37,
69,
37,
38,
73,
16,
17,
20,
45,
18,
46,
47,
48,
49,
50,
24,
25,
51,
52,
53,
54,
23,
23,
28,
27,
55,
56,
57,
58,
59,
60,
61,
62,
30,
63,
31,
64,
32,
33,
31,
65,
34,
67,
35,
68,
36,
70,
36,
71,
72,
39,
40,
41,
74,
42,
75,
43,
76,
43,
77,
44
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 20,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 24,
bottom 25,
below 51,
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
},
conformers {
{
x {
{ 43801, 10, -4 },
{ 25372, 10, -4 },
{ 39401, 10, -4 },
{ 27164, 10, -4 },
{ 63776, 10, -4 },
{ 93151, 10, -4 },
{ 114907, 10, -4 },
{ 3673, 10, -3 },
{ 50872, 10, -4 },
{ 54326, 10, -4 },
{ 89907, 10, -4 },
{ 50872, 10, -4 },
{ 71489, 10, -4 },
{ 64922, 10, -4 },
{ 76842, 10, -4 },
{ 67603, 10, -4 },
{ 8608, 10, -3 },
{ 60532, 10, -4 },
{ 99907, 10, -4 },
{ 76842, 10, -4 },
{ 8608, 10, -3 },
{ 67603, 10, -4 },
{ 76842, 10, -4 },
{ 104907, 10, -4 },
{ 104907, 10, -4 },
{ 48284, 10, -4 },
{ 7836, 10, -3 },
{ 59242, 10, -4 },
{ 3673, 10, -3 },
{ 70146, 10, -4 },
{ 60522, 10, -4 },
{ 27071, 10, -4 },
{ 39318, 10, -4 },
{ 2, 10, 0 },
{ 32247, 10, -4 },
{ 22588, 10, -4 },
{ 63579, 10, -4 },
{ 57012, 10, -4 },
{ 47759, 10, -4 },
{ 58356, 10, -4 },
{ 39849, 10, -4 },
{ 50446, 10, -4 },
{ 41192, 10, -4 },
{ 33282, 10, -4 },
{ 81997, 10, -4 },
{ 61522, 10, -4 },
{ 92227, 10, -4 },
{ 8689, 10, -3 },
{ 6561, 10, -3 },
{ 57912, 10, -4 },
{ 96807, 10, -4 },
{ 83042, 10, -4 },
{ 76842, 10, -4 },
{ 70642, 10, -4 },
{ 105984, 10, -4 },
{ 99081, 10, -4 },
{ 99538, 10, -4 },
{ 108007, 10, -4 },
{ 110277, 10, -4 },
{ 42296, 10, -4 },
{ 4668, 10, -3 },
{ 54273, 10, -4 },
{ 84115, 10, -4 },
{ 53542, 10, -4 },
{ 55589, 10, -4 },
{ 118007, 10, -4 },
{ 25466, 10, -4 },
{ 45307, 10, -4 },
{ 77226, 10, -4 },
{ 14011, 10, -4 },
{ 33852, 10, -4 },
{ 18204, 10, -4 },
{ 7066, 10, -3 },
{ 46926, 10, -4 },
{ 64093, 10, -4 },
{ 34112, 10, -4 },
{ 51279, 10, -4 }
},
y {
{ 42543, 10, -4 },
{ -64553, 10, -4 },
{ -66344, 10, -4 },
{ -50524, 10, -4 },
{ 2175, 10, -3 },
{ 544, 10, -3 },
{ 3041, 10, -3 },
{ 35472, 10, -4 },
{ 49614, 10, -4 },
{ -20261, 10, -4 },
{ 2175, 10, -3 },
{ 35472, 10, -4 },
{ -17934, 10, -4 },
{ -33962, 10, -4 },
{ 34816, 10, -4 },
{ 30989, 10, -4 },
{ 30989, 10, -4 },
{ 3806, 10, -3 },
{ 2175, 10, -3 },
{ 44816, 10, -4 },
{ 12512, 10, -4 },
{ 12512, 10, -4 },
{ 8685, 10, -4 },
{ 3041, 10, -3 },
{ 1309, 10, -3 },
{ 25813, 10, -4 },
{ -162, 10, -3 },
{ 6299, 10, -4 },
{ 49614, 10, -4 },
{ -8025, 10, -4 },
{ -4039, 10, -4 },
{ 47026, 10, -4 },
{ 59273, 10, -4 },
{ 54097, 10, -4 },
{ 66344, 10, -4 },
{ 63756, 10, -4 },
{ -24052, 10, -4 },
{ -4008, 10, -3 },
{ -36289, 10, -4 },
{ -49989, 10, -4 },
{ -42407, 10, -4 },
{ -56107, 10, -4 },
{ -52316, 10, -4 },
{ -58434, 10, -4 },
{ 3826, 10, -3 },
{ 2978, 10, -3 },
{ 31798, 10, -4 },
{ 37136, 10, -4 },
{ 41616, 10, -4 },
{ 43679, 10, -4 },
{ 16381, 10, -4 },
{ 44816, 10, -4 },
{ 51016, 10, -4 },
{ 44816, 10, -4 },
{ 36516, 10, -4 },
{ 32531, 10, -4 },
{ 999, 10, -3 },
{ 7721, 10, -4 },
{ 1619, 10, -3 },
{ 27417, 10, -4 },
{ 19824, 10, -4 },
{ 24208, 10, -4 },
{ -3927, 10, -4 },
{ 8737, 10, -4 },
{ -7794, 10, -4 },
{ 3578, 10, -3 },
{ 41037, 10, -4 },
{ 60878, 10, -4 },
{ -20285, 10, -4 },
{ 52492, 10, -4 },
{ 72333, 10, -4 },
{ 6814, 10, -3 },
{ -36312, 10, -4 },
{ -30145, 10, -4 },
{ -5234, 10, -3 },
{ -40056, 10, -4 },
{ -62251, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
19,
22,
22,
23,
27,
28,
29,
29,
30,
32,
33,
34,
35,
38,
38,
39,
40,
41,
42
},
aid2 {
20,
18,
25,
23,
28,
27,
30,
31,
32,
33,
31,
34,
35,
36,
36,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 108, 10, 1 }
},
{
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 10
},
{
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 3
},
{
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 8
},
{
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 '00000371F07BB9804000000000000000000000000000000000003060
C0000000160000015000001F04104800000D3CE1D81633C783C00602880225525070C208102522
000888190E6CC88E3636C4B59B877968EEF613D8E9A7BCC8208E08400040000800001080008000
100000000000000000'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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(1R
)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-y
l]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R
)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3
-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]
methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H<
/I>-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R
)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3
-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2S,3S)-3-methyl-2-[[methyl(phenylsulfonyl)amino]methyl
]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazoc
in-8-yl]-3-[4-(trifluoromethyl)phenyl]urea"
},
{
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 "1-[(2S,3S)-2-[[besyl(methyl)amino]methyl]-5-[(1R)-2-hydrox
y-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(
trifluoromethyl)phenyl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-
23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44
(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20+
,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PEHWLDDZWQGNOT-ASHZAFPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.20729044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H33F3N4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1C
N(C)S(=O)(=O)C4=CC=CC=C4)C(C)CO"
},
{
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]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)
O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO"
},
{
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 { 137, 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 "634.20729044"
}
},
count {
heavy-atom 44,
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
}
}
}