PC-Compounds ::= {
{
id {
id cid 44202674
},
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 {
cl,
cl,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
34,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41
},
aid2 {
33,
35,
42,
13,
20,
18,
22,
68,
36,
14,
16,
18,
15,
24,
25,
29,
36,
71,
36,
37,
73,
13,
14,
17,
43,
15,
44,
45,
46,
47,
48,
22,
23,
49,
50,
51,
52,
19,
21,
53,
54,
21,
27,
26,
55,
56,
57,
58,
59,
28,
60,
61,
62,
63,
64,
29,
65,
30,
66,
31,
32,
30,
67,
33,
69,
34,
70,
35,
35,
72,
38,
39,
40,
74,
41,
75,
42,
76,
42,
77
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 23,
bottom 22,
below 49,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 52692, 10, -4 },
{ 78885, 10, -4 },
{ 117527, 10, -4 },
{ 123263, 10, -4 },
{ 7205, 10, -3 },
{ 105943, 10, -4 },
{ 63301, 10, -4 },
{ 89096, 10, -4 },
{ 83235, 10, -4 },
{ 88282, 10, -4 },
{ 80622, 10, -4 },
{ 98282, 10, -4 },
{ 71962, 10, -4 },
{ 114603, 10, -4 },
{ 84862, 10, -4 },
{ 107679, 10, -4 },
{ 102679, 10, -4 },
{ 83885, 10, -4 },
{ 93282, 10, -4 },
{ 114603, 10, -4 },
{ 123263, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 95249, 10, -4 },
{ 75804, 10, -4 },
{ 45981, 10, -4 },
{ 87321, 10, -4 },
{ 77533, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 8146, 10, -3 },
{ 75599, 10, -4 },
{ 77374, 10, -4 },
{ 66189, 10, -4 },
{ 69738, 10, -4 },
{ 58553, 10, -4 },
{ 60328, 10, -4 },
{ 82294, 10, -4 },
{ 75003, 10, -4 },
{ 103462, 10, -4 },
{ 96504, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 114603, 10, -4 },
{ 90688, 10, -4 },
{ 82742, 10, -4 },
{ 79036, 10, -4 },
{ 10304, 10, -3 },
{ 108712, 10, -4 },
{ 112482, 10, -4 },
{ 108497, 10, -4 },
{ 120163, 10, -4 },
{ 128633, 10, -4 },
{ 126363, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 101099, 10, -4 },
{ 70002, 10, -4 },
{ 72768, 10, -4 },
{ 123263, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 9493, 10, -3 },
{ 3732, 10, -3 },
{ 89069, 10, -4 },
{ 83208, 10, -4 },
{ 65089, 10, -4 },
{ 70838, 10, -4 },
{ 52719, 10, -4 }
},
y {
{ 37342, 10, -4 },
{ 17342, 10, -4 },
{ -58542, 10, -4 },
{ 22494, 10, -4 },
{ 20757, 10, -4 },
{ 52342, 10, -4 },
{ -19487, 10, -4 },
{ 32342, 10, -4 },
{ 32342, 10, -4 },
{ -16414, 10, -4 },
{ -32712, 10, -4 },
{ 3877, 10, -3 },
{ 32342, 10, -4 },
{ 3877, 10, -3 },
{ 37342, 10, -4 },
{ 37342, 10, -4 },
{ 48167, 10, -4 },
{ 22494, 10, -4 },
{ 13834, 10, -4 },
{ 13834, 10, -4 },
{ 10413, 10, -4 },
{ 47342, 10, -4 },
{ 32342, 10, -4 },
{ 37342, 10, -4 },
{ 22342, 10, -4 },
{ 184, 10, -4 },
{ 7262, 10, -4 },
{ 32342, 10, -4 },
{ -6572, 10, -4 },
{ -301, 10, -3 },
{ 37342, 10, -4 },
{ 22342, 10, -4 },
{ 32342, 10, -4 },
{ 17342, 10, -4 },
{ 22342, 10, -4 },
{ -22871, 10, -4 },
{ -3917, 10, -3 },
{ -49011, 10, -4 },
{ -35786, 10, -4 },
{ -55468, 10, -4 },
{ -42243, 10, -4 },
{ -52084, 10, -4 },
{ 40374, 10, -4 },
{ 29722, 10, -4 },
{ 42177, 10, -4 },
{ 44709, 10, -4 },
{ 42091, 10, -4 },
{ 42091, 10, -4 },
{ 31142, 10, -4 },
{ 50287, 10, -4 },
{ 53993, 10, -4 },
{ 46046, 10, -4 },
{ 7644, 10, -4 },
{ 12404, 10, -4 },
{ 53168, 10, -4 },
{ 46265, 10, -4 },
{ 26972, 10, -4 },
{ 29242, 10, -4 },
{ 37711, 10, -4 },
{ 42091, 10, -4 },
{ 42091, 10, -4 },
{ 22342, 10, -4 },
{ 16142, 10, -4 },
{ 22342, 10, -4 },
{ -1869, 10, -4 },
{ 945, 10, -3 },
{ -6977, 10, -4 },
{ 58542, 10, -4 },
{ 43542, 10, -4 },
{ 19242, 10, -4 },
{ -18512, 10, -4 },
{ 11142, 10, -4 },
{ -3481, 10, -3 },
{ -51109, 10, -4 },
{ -29684, 10, -4 },
{ -6157, 10, -3 },
{ -40145, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
16,
20,
20,
21,
26,
27,
28,
28,
29,
31,
32,
33,
34,
37,
37,
38,
39,
40,
41
},
aid2 {
17,
15,
23,
21,
27,
26,
29,
30,
31,
32,
30,
33,
34,
35,
35,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 882, 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 6
},
{
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 '00000371F07BB9000600000000000000000000000000000000003060
C0000000000058015000001F02100800000D3EE1982E33C683C006008802255250008208002127
00088A410E6E888E3632C5B79B877828EED613D8E827BAC9A09E0440006000080004088000C000
100008000000000000'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,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]met
hyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-b
enzoxazonin-9-yl]-3-(4-fluorophenyl)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,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]meth
yl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzox
azonin-9-yl]-3-(4-fluorophenyl)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,3R)-2-[[(3,4-dichlorophenyl)methyl-me
thylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-
tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)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,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]meth
yl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzox
azonin-9-yl]-3-(4-fluorophenyl)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,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]met
hyl]-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydr
o-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)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,3R)-2-[[(3,4-dichlorobenzyl)-methyl-amino]methyl]-5
-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-benzox
azonin-9-yl]-3-(4-fluorophenyl)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/C31H35Cl2FN4O4/c1-19-15-38(20(2)18-39)30(40)14-22
-13-25(36-31(41)35-24-7-5-23(34)6-8-24)9-11-28(22)42-29(19)17-37(3)16-21-4-10-
26(32)27(33)12-21/h4-13,19-20,29,39H,14-18H2,1-3H3,(H2,35,36,41)/t19-,20+,29-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DWBBIMOOPOSMMP-WAPJKPAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "616.2019392"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35Cl2FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "617.5"
},
{
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)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC
4=CC(=C(C=C4)Cl)Cl)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)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@
H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[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 { 941, 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 "616.2019392"
}
},
count {
heavy-atom 42,
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
}
}
}