PC-Compounds ::= {
{
id {
id cid 71305073
},
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
},
element {
cl,
cl,
f,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
30,
31,
31,
32,
32,
32,
33,
34,
34
},
aid2 {
29,
30,
25,
16,
20,
11,
13,
38,
16,
19,
41,
20,
32,
54,
34,
62,
63,
11,
12,
15,
16,
14,
35,
13,
18,
36,
20,
37,
17,
39,
40,
19,
21,
22,
23,
24,
25,
26,
27,
28,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
30,
31,
52,
29,
53,
29,
55,
33,
33,
56,
34,
57,
58,
59,
60,
61
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 14,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 18,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 20,
bottom 12,
below 37,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89726, 10, -4 },
{ 70501, 10, -4 },
{ 71878, 10, -4 },
{ 82888, 10, -4 },
{ 56152, 10, -4 },
{ 56152, 10, -4 },
{ 72707, 10, -4 },
{ 87842, 10, -4 },
{ 56152, 10, -4 },
{ 50274, 10, -4 },
{ 65662, 10, -4 },
{ 65662, 10, -4 },
{ 40274, 10, -4 },
{ 46641, 10, -4 },
{ 62029, 10, -4 },
{ 35274, 10, -4 },
{ 75275, 10, -4 },
{ 46641, 10, -4 },
{ 73752, 10, -4 },
{ 37702, 10, -4 },
{ 30274, 10, -4 },
{ 26614, 10, -4 },
{ 43934, 10, -4 },
{ 77694, 10, -4 },
{ 82468, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 87307, 10, -4 },
{ 92081, 10, -4 },
{ 80797, 10, -4 },
{ 945, 10, -2 },
{ 79752, 10, -4 },
{ 47459, 10, -4 },
{ 70614, 10, -4 },
{ 64692, 10, -4 },
{ 54236, 10, -4 },
{ 34448, 10, -4 },
{ 4135, 10, -3 },
{ 58068, 10, -4 },
{ 37773, 10, -4 },
{ 35643, 10, -4 },
{ 27174, 10, -4 },
{ 24904, 10, -4 },
{ 23514, 10, -4 },
{ 21244, 10, -4 },
{ 29714, 10, -4 },
{ 47034, 10, -4 },
{ 49303, 10, -4 },
{ 40834, 10, -4 },
{ 80968, 10, -4 },
{ 37773, 10, -4 },
{ 67043, 10, -4 },
{ 23284, 10, -4 },
{ 96541, 10, -4 },
{ 83515, 10, -4 },
{ 86757, 10, -4 },
{ 10046, 10, -3 },
{ 77034, 10, -4 },
{ 73792, 10, -4 },
{ 87194, 10, -4 },
{ 93506, 10, -4 }
},
y {
{ -35683, 10, -4 },
{ -3918, 10, -3 },
{ -33667, 10, -4 },
{ -23705, 10, -4 },
{ -2451, 10, -4 },
{ -1171, 10, -4 },
{ -33532, 10, -4 },
{ 11562, 10, -4 },
{ 33262, 10, -4 },
{ -17352, 10, -4 },
{ -9261, 10, -4 },
{ -14262, 10, -4 },
{ -4261, 10, -4 },
{ -9261, 10, -4 },
{ -20442, 10, -4 },
{ -25442, 10, -4 },
{ -601, 10, -4 },
{ -17018, 10, -4 },
{ -30442, 10, -4 },
{ 1616, 10, -4 },
{ -15095, 10, -4 },
{ 8059, 10, -4 },
{ -5601, 10, -4 },
{ 4399, 10, -4 },
{ -26721, 10, -4 },
{ -10071, 10, -4 },
{ -35788, 10, -4 },
{ -20234, 10, -4 },
{ -3065, 10, -3 },
{ -29477, 10, -4 },
{ -12828, 10, -4 },
{ 17439, 10, -4 },
{ -22531, 10, -4 },
{ 27385, 10, -4 },
{ -3737, 10, -4 },
{ -1053, 10, -3 },
{ 1862, 10, -4 },
{ 4725, 10, -4 },
{ -11382, 10, -4 },
{ -15367, 10, -4 },
{ -39428, 10, -4 },
{ -8896, 10, -4 },
{ 11159, 10, -4 },
{ 13428, 10, -4 },
{ 4959, 10, -4 },
{ -232, 10, -4 },
{ -8701, 10, -4 },
{ -10971, 10, -4 },
{ -971, 10, -4 },
{ 7499, 10, -4 },
{ 9768, 10, -4 },
{ -4055, 10, -4 },
{ -41988, 10, -4 },
{ 14083, 10, -4 },
{ -17113, 10, -4 },
{ -8521, 10, -4 },
{ 11867, 10, -4 },
{ 19148, 10, -4 },
{ -2424, 10, -3 },
{ 32957, 10, -4 },
{ 25676, 10, -4 },
{ 39428, 10, -4 },
{ 30741, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
15,
15,
18,
18,
19,
21,
25,
26,
27,
28,
30,
31
},
aid2 {
16,
14,
18,
20,
19,
21,
25,
26,
27,
28,
30,
31,
29,
29,
33,
33
}
}
}
}
}
},
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 { 781, 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 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 4
},
{
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 6
},
{
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 '00000371E07BB100060000000000000000000000000162C000003060
00000000000058014000001F02100000000F2AC1982C32C082C000008802255250008200002107
0008888188668808603AC1D7B1942008609600C8C8071C8BC09F84000020020200000800004004
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'R,3R,3'S,5'S)-N-(2-aminoethyl)-6-chloro-3
'-(3-chloro-2-fluoro-phenyl)-5'-(2,2-dimethylpropyl)-2-oxo-spiro[indoline-3,4
'-pyrrolidine]-2'-carboxamide"
},
{
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'R,3R,3'S,5'S)-N-(2-aminoethyl)-6-chloro-3
'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-2
'-spiro[1H-indole-3,4'-pyrrolidine]carboxamide"
},
{
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'R,3R,3'S,5'S
)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(
2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'
-carboxamide"
},
{
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'R,3R,3'S,5'S)-N-(2-aminoethyl)-6-chloro-3
'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4
'-pyrrolidine]-2'-carboxamide"
},
{
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'R,3R,3'S,5'S)-N-(2-azanylethyl)-6-chloranyl-3
'-(3-chloranyl-2-fluoranyl-phenyl)-5
'-(2,2-dimethylpropyl)-2-oxidanylidene-spiro[1H-indole-3,4'-pyrrolidine]-2
'-carboxamide"
},
{
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'R,3R,3'S,5'S)-N-(2-aminoethyl)-6-chloro-3
'-(3-chloro-2-fluoro-phenyl)-2-keto-5'-neopentyl-spiro[indoline-3,4
'-pyrrolidine]-2'-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11
-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,1
1,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FNYZLFJBIYJBIK-MZFHRINRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "506.1651597"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29Cl2FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.4"
},
{
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)(C)CC1C2(C(C(N1)C(=O)NCCN)C3=C(C(=CC=C3)Cl)F)C4=C(C=C
(C=C4)Cl)NC2=O"
},
{
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)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NCCN)C3=C(C(=CC
=C3)Cl)F)C4=C(C=C(C=C4)Cl)NC2=O"
},
{
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 { 962, 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 "506.1651597"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}