PC-Compounds ::= {
{
id {
id cid 71060189
},
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,
81,
82,
83,
84
},
element {
f,
o,
o,
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42
},
aid2 {
29,
15,
20,
31,
14,
15,
19,
13,
17,
20,
25,
31,
68,
34,
35,
40,
33,
78,
79,
11,
12,
13,
15,
14,
18,
43,
16,
44,
45,
46,
47,
48,
49,
17,
50,
51,
52,
53,
21,
22,
23,
24,
54,
25,
27,
55,
28,
56,
57,
58,
59,
60,
61,
62,
26,
63,
30,
64,
65,
29,
66,
29,
67,
32,
34,
33,
35,
36,
37,
38,
69,
39,
41,
70,
71,
72,
73,
74,
75,
76,
42,
77,
80,
81,
82,
42,
83,
84
},
order {
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 18,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 20,
bottom 26,
below 63,
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,
79,
80,
81,
82,
83,
84
},
conformers {
{
x {
{ 81885, 10, -4 },
{ 91156, 10, -4 },
{ 73368, 10, -4 },
{ 68368, 10, -4 },
{ 103756, 10, -4 },
{ 73368, 10, -4 },
{ 53368, 10, -4 },
{ 2807, 10, -3 },
{ 48368, 10, -4 },
{ 88368, 10, -4 },
{ 94246, 10, -4 },
{ 83368, 10, -4 },
{ 83368, 10, -4 },
{ 103756, 10, -4 },
{ 94246, 10, -4 },
{ 73368, 10, -4 },
{ 68368, 10, -4 },
{ 91156, 10, -4 },
{ 111847, 10, -4 },
{ 68368, 10, -4 },
{ 81374, 10, -4 },
{ 97847, 10, -4 },
{ 120982, 10, -4 },
{ 110801, 10, -4 },
{ 58368, 10, -4 },
{ 53368, 10, -4 },
{ 78284, 10, -4 },
{ 94757, 10, -4 },
{ 84975, 10, -4 },
{ 43368, 10, -4 },
{ 58368, 10, -4 },
{ 37532, 10, -4 },
{ 53368, 10, -4 },
{ 37532, 10, -4 },
{ 28027, 10, -4 },
{ 39594, 10, -4 },
{ 62028, 10, -4 },
{ 44708, 10, -4 },
{ 20584, 10, -4 },
{ 2, 10, 0 },
{ 32151, 10, -4 },
{ 22646, 10, -4 },
{ 9863, 10, -3 },
{ 89194, 10, -4 },
{ 82291, 10, -4 },
{ 82291, 10, -4 },
{ 89194, 10, -4 },
{ 109923, 10, -4 },
{ 105046, 10, -4 },
{ 74445, 10, -4 },
{ 67542, 10, -4 },
{ 63619, 10, -4 },
{ 63619, 10, -4 },
{ 112495, 10, -4 },
{ 77226, 10, -4 },
{ 103912, 10, -4 },
{ 123504, 10, -4 },
{ 126646, 10, -4 },
{ 11846, 10, -3 },
{ 104635, 10, -4 },
{ 110153, 10, -4 },
{ 116967, 10, -4 },
{ 52168, 10, -4 },
{ 59194, 10, -4 },
{ 52292, 10, -4 },
{ 7222, 10, -3 },
{ 98906, 10, -4 },
{ 47168, 10, -4 },
{ 39458, 10, -4 },
{ 45487, 10, -4 },
{ 58928, 10, -4 },
{ 67398, 10, -4 },
{ 65128, 10, -4 },
{ 47808, 10, -4 },
{ 39338, 10, -4 },
{ 41608, 10, -4 },
{ 1469, 10, -3 },
{ 51468, 10, -4 },
{ 42168, 10, -4 },
{ 16338, 10, -4 },
{ 14997, 10, -4 },
{ 23662, 10, -4 },
{ 3343, 10, -3 },
{ 18031, 10, -4 }
},
y {
{ 51732, 10, -4 },
{ -12002, 10, -4 },
{ -20382, 10, -4 },
{ -29042, 10, -4 },
{ 599, 10, -4 },
{ -3061, 10, -4 },
{ -20382, 10, -4 },
{ -8061, 10, -4 },
{ -46362, 10, -4 },
{ 5599, 10, -4 },
{ 13689, 10, -4 },
{ 1426, 10, -3 },
{ -3061, 10, -4 },
{ 10599, 10, -4 },
{ -2491, 10, -4 },
{ 1426, 10, -3 },
{ 5599, 10, -4 },
{ 232, 10, -2 },
{ -5279, 10, -4 },
{ -11721, 10, -4 },
{ 25279, 10, -4 },
{ 30631, 10, -4 },
{ -1211, 10, -4 },
{ -15224, 10, -4 },
{ -11721, 10, -4 },
{ -3061, 10, -4 },
{ 3479, 10, -3 },
{ 40142, 10, -4 },
{ 42221, 10, -4 },
{ -3061, 10, -4 },
{ -29042, 10, -4 },
{ 4986, 10, -4 },
{ -37702, 10, -4 },
{ -11108, 10, -4 },
{ 188, 10, -3 },
{ 14771, 10, -4 },
{ -42702, 10, -4 },
{ -32702, 10, -4 },
{ 8558, 10, -4 },
{ -13967, 10, -4 },
{ 2145, 10, -3 },
{ 18343, 10, -4 },
{ 18074, 10, -4 },
{ 1638, 10, -3 },
{ 20365, 10, -4 },
{ -9167, 10, -4 },
{ -5182, 10, -4 },
{ 9951, 10, -4 },
{ 16664, 10, -4 },
{ 20365, 10, -4 },
{ 1638, 10, -3 },
{ 9585, 10, -4 },
{ 1614, 10, -4 },
{ 887, 10, -4 },
{ 20672, 10, -4 },
{ 29342, 10, -4 },
{ -6875, 10, -4 },
{ 1311, 10, -4 },
{ 4453, 10, -4 },
{ -14576, 10, -4 },
{ -2139, 10, -3 },
{ -15872, 10, -4 },
{ -11721, 10, -4 },
{ -941, 10, -4 },
{ 3045, 10, -4 },
{ 36079, 10, -4 },
{ 4475, 10, -3 },
{ -20382, 10, -4 },
{ -17002, 10, -4 },
{ 16698, 10, -4 },
{ -48071, 10, -4 },
{ -45802, 10, -4 },
{ -37333, 10, -4 },
{ -27333, 10, -4 },
{ -29602, 10, -4 },
{ -38071, 10, -4 },
{ 6632, 10, -4 },
{ -51732, 10, -4 },
{ -46362, 10, -4 },
{ -8964, 10, -4 },
{ -17628, 10, -4 },
{ -1897, 10, -3 },
{ 27516, 10, -4 },
{ 22484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
18,
18,
21,
22,
25,
27,
28,
30,
30,
32,
32,
35,
36,
39,
41
},
aid2 {
34,
35,
12,
18,
21,
22,
27,
28,
7,
29,
29,
32,
34,
35,
36,
39,
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 { 101, 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 5
},
{
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 2
},
{
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 7
},
{
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 '00000371F07FB100000000000000000000000000000162C000003C60
8000000000005801F400001F00100000000FA8C19E0C3EC0F3CC1000A803357754008280203102
2008D8A1B864980860FAC0D1B1942008609600C8C8071C89C08F80000000000200000000000000
040000000000000000'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 "2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-isopropyl-1-oxo-2,
9-diazaspiro[4.5]decan-9-yl]-1-[(1-methylindol-3-yl)methyl]-2-oxo-ethyl]-2-met
hyl-propanamide"
},
{
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 "2-amino-N-[(2R)-1-[4-(4-fluorophenyl)-1-oxo-2-propan-2-yl-
2,9-diazaspiro[4.5]decan-9-yl]-3-(1-methyl-3-indolyl)-1-oxopropan-2-yl]-2-meth
ylpropanamide"
},
{
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 "2-amino-N-[(2R)-1-[4-(4-fluorophenyl)-1-oxo-
2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]-3-(1-methylindol-3-yl)-1-oxopropa
n-2-yl]-2-methylpropanamide"
},
{
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 "2-amino-N-[(2R)-1-[4-(4-fluorophenyl)-1-oxo-2-propan-2-yl-
2,9-diazaspiro[4.5]decan-9-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]-2-meth
ylpropanamide"
},
{
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 "2-azanyl-N-[(2R)-1-[4-(4-fluorophenyl)-1-oxidanylidene-2-p
ropan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]-3-(1-methylindol-3-yl)-1-oxidanylide
ne-propan-2-yl]-2-methyl-propanamide"
},
{
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 "2-amino-N-[(1R)-2-[4-(4-fluorophenyl)-2-isopropyl-1-keto-2
,9-diazaspiro[4.5]decan-9-yl]-2-keto-1-[(1-methylindol-3-yl)methyl]ethyl]-2-me
thyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H42FN5O3/c1-21(2)39-19-26(22-11-13-24(34)14-12
-22)33(31(39)42)15-8-16-38(20-33)29(40)27(36-30(41)32(3,4)35)17-23-18-37(5)28-
10-7-6-9-25(23)28/h6-7,9-14,18,21,26-27H,8,15-17,19-20,35H2,1-5H3,(H,36,41)/t2
6?,27-,33?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OVUREUPVYKWLMW-ZIYYPANSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "575.32716838"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H42FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CC(C2(C1=O)CCCN(C2)C(=O)C(CC3=CN(C4=CC=CC=C43)C)NC(
=O)C(C)(C)N)C5=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CC(C2(C1=O)CCCN(C2)C(=O)[C@@H](CC3=CN(C4=CC=CC=C43)
C)NC(=O)C(C)(C)N)C5=CC=C(C=C5)F"
},
{
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 { 101, 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 "575.32716838"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}