PC-Compounds ::= {
{
id {
id cid 9977327
},
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
},
element {
f,
o,
o,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
15,
18,
6,
9,
15,
18,
20,
21,
7,
13,
29,
10,
14,
30,
11,
12,
15,
31,
10,
18,
32,
33,
34,
12,
19,
35,
36,
37,
16,
38,
39,
17,
40,
41,
17,
42,
43,
44,
45,
22,
23,
24,
46,
47,
25,
48,
49,
26,
50,
27,
51,
25,
52,
53,
54,
55,
28,
56,
28,
57
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 13,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 10,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 11,
top 12,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 10,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 19,
below 35,
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
},
conformers {
{
x {
{ 79544, 10, -4 },
{ 43211, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 67117, 10, -4 },
{ 6918, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62619, 10, -4 },
{ 70224, 10, -4 },
{ 77564, 10, -4 },
{ 63551, 10, -4 },
{ 63546, 10, -4 },
{ 80009, 10, -4 },
{ 79643, 10, -4 },
{ 70983, 10, -4 },
{ 66652, 10, -4 },
{ 83116, 10, -4 },
{ 76437, 10, -4 },
{ 3822, 10, -3 },
{ 3822, 10, -3 },
{ 56869, 10, -4 },
{ 55436, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 73308, 10, -4 },
{ 75376, 10, -4 },
{ 68306, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 77564, 10, -4 },
{ 8373, 10, -3 },
{ 59907, 10, -4 },
{ 58182, 10, -4 },
{ 57479, 10, -4 },
{ 8415, 10, -3 },
{ 8554, 10, -3 },
{ 82165, 10, -4 },
{ 74627, 10, -4 },
{ 66375, 10, -4 },
{ 62512, 10, -4 },
{ 89182, 10, -4 }
},
y {
{ -444, 10, -2 },
{ -5082, 10, -4 },
{ 11253, 10, -4 },
{ 11866, 10, -4 },
{ 28574, 10, -4 },
{ 14914, 10, -4 },
{ 24914, 10, -4 },
{ 299, 10, -4 },
{ 19914, 10, -4 },
{ 27961, 10, -4 },
{ -638, 10, -3 },
{ 3405, 10, -4 },
{ 9913, 10, -4 },
{ 29914, 10, -4 },
{ 2361, 10, -4 },
{ 14914, 10, -4 },
{ 24914, 10, -4 },
{ 19914, 10, -4 },
{ -15885, 10, -4 },
{ 29619, 10, -4 },
{ 37709, 10, -4 },
{ -23328, 10, -4 },
{ -17947, 10, -4 },
{ 394, 10, -2 },
{ 444, 10, -2 },
{ -32833, 10, -4 },
{ -27452, 10, -4 },
{ -34895, 10, -4 },
{ 6461, 10, -4 },
{ 33366, 10, -4 },
{ -523, 10, -3 },
{ 1439, 10, -3 },
{ 31053, 10, -4 },
{ 3363, 10, -3 },
{ -6044, 10, -4 },
{ 32, 10, -2 },
{ 9544, 10, -4 },
{ 5164, 10, -4 },
{ 5164, 10, -4 },
{ 34663, 10, -4 },
{ 34663, 10, -4 },
{ 1599, 10, -3 },
{ 9087, 10, -4 },
{ 3074, 10, -3 },
{ 23837, 10, -4 },
{ 23419, 10, -4 },
{ 28971, 10, -4 },
{ 42725, 10, -4 },
{ 34609, 10, -4 },
{ -22049, 10, -4 },
{ -13332, 10, -4 },
{ 37485, 10, -4 },
{ 45064, 10, -4 },
{ 49416, 10, -4 },
{ 48549, 10, -4 },
{ -37448, 10, -4 },
{ -28731, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
19,
19,
22,
23,
26,
27
},
aid2 {
29,
30,
15,
18,
19,
22,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 612, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371E07B3100000000000000000000001800000162C000003060
00000000000058010000001F00000000000D28C1980C3000830000008802215210000200002000
000888018800880860328091309420002086008888071889C09E80000000000000000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a
-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-[oxo(1-pyrrolidinyl)methyl]-2,3,3a,4,5,6,7
,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-(pyrrol
idine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R
,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a
-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-pyrrolidin-1-ylcarbonyl-2,3,3a,4,5,6,7,7a-
octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a
-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H29FN2O2/c24-17-9-7-15(8-10-17)18-14-19(18)22(
27)26-20-6-2-1-5-16(20)13-21(26)23(28)25-11-3-4-12-25/h7-10,16,18-21H,1-6,11-1
4H2/t16-,18-,19+,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JNUXCIMICQKTPX-RQUKQETFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.22130633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H29FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC2C(C1)CC(N2C(=O)C3CC3C4=CC=C(C=C4)F)C(=O)N5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=C(C=
C4)F)C(=O)N5CCCC5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 406, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.22130633"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}