PC-Compounds ::= {
{
id {
id cid 57401866
},
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
},
element {
s,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
3,
4,
6,
26,
18,
50,
10,
11,
14,
19,
51,
8,
9,
12,
13,
9,
10,
30,
11,
31,
32,
33,
34,
35,
15,
36,
37,
16,
17,
18,
38,
39,
40,
41,
42,
19,
43,
20,
44,
21,
45,
22,
22,
46,
23,
47,
48,
49,
24,
25,
27,
52,
28,
53,
54,
55,
56,
29,
57,
29,
58,
59
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 14,
bottom 21,
below 45,
parity any,
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
},
conformers {
{
x {
{ 94054, 10, -4 },
{ 55, 10, -1 },
{ 85394, 10, -4 },
{ 102714, 10, -4 },
{ 65, 10, -1 },
{ 89054, 10, -4 },
{ 89054, 10, -4 },
{ 80388, 10, -4 },
{ 80388, 10, -4 },
{ 70878, 10, -4 },
{ 70878, 10, -4 },
{ 94054, 10, -4 },
{ 94054, 10, -4 },
{ 55, 10, -1 },
{ 104054, 10, -4 },
{ 89054, 10, -4 },
{ 104054, 10, -4 },
{ 5, 10, 0 },
{ 94054, 10, -4 },
{ 109054, 10, -4 },
{ 4, 10, 0 },
{ 104054, 10, -4 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 99054, 10, -4 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 83845, 10, -4 },
{ 83845, 10, -4 },
{ 65508, 10, -4 },
{ 734, 10, -2 },
{ 734, 10, -2 },
{ 65508, 10, -4 },
{ 9513, 10, -3 },
{ 88228, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 104054, 10, -4 },
{ 110254, 10, -4 },
{ 104054, 10, -4 },
{ 82854, 10, -4 },
{ 107154, 10, -4 },
{ 469, 10, -2 },
{ 115254, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 107154, 10, -4 },
{ 519, 10, -2 },
{ 82854, 10, -4 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 93684, 10, -4 },
{ 102154, 10, -4 },
{ 104423, 10, -4 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -34641, 10, -4 },
{ 25981, 10, -4 },
{ -39641, 10, -4 },
{ -29641, 10, -4 },
{ 866, 10, -3 },
{ -25981, 10, -4 },
{ 866, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 57, 10, -3 },
{ 1675, 10, -3 },
{ 1732, 10, -3 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ -866, 10, -3 },
{ -0, 10, 0 },
{ 1732, 10, -3 },
{ -1732, 10, -3 },
{ -866, 10, -3 },
{ 1732, 10, -3 },
{ -1732, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ -43301, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ -4105, 10, -4 },
{ 21426, 10, -4 },
{ -253, 10, -3 },
{ -5094, 10, -4 },
{ 22414, 10, -4 },
{ 1985, 10, -3 },
{ 23426, 10, -4 },
{ 19441, 10, -4 },
{ 654, 10, -3 },
{ 2554, 10, -4 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ -866, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ -866, 10, -3 },
{ 152, 10, -2 },
{ 11215, 10, -4 },
{ -2269, 10, -3 },
{ 3135, 10, -3 },
{ -25981, 10, -4 },
{ 20611, 10, -4 },
{ 34641, 10, -4 },
{ -46401, 10, -4 },
{ -48671, 10, -4 },
{ -40201, 10, -4 },
{ 34641, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
13,
13,
16,
17,
18,
19,
20,
23,
23,
24,
25,
27,
28
},
aid2 {
30,
31,
16,
17,
19,
20,
2,
22,
22,
24,
25,
27,
28,
29,
29
}
}
}
}
}
},
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 { 644, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000018000001600000003C60
80000000000000014000001E04104800000F1CE19806B2C0834002028002244240708200002002
000888000864880A302280919184600064D00198C80790C0E00F80000040000000000000008000
000000000000000000'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 "N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azab
icyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
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 "N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabi
cyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
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 "N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-
phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
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 "N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabi
cyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
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 "N-[3-[(1R,5S)-6-ethyl-3-(2-oxidanyl-3-phenyl-propyl)-3-aza
bicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
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 "N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azab
icyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,2
7)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,
12,14-16H2,1-2H3/t20?,21-,22+,23?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZSRFWYCYTFVYTH-XXXUMOOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "414.19771400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(C2C1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(=O)(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1([C@H]2[C@@H]1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(
=O)(=O)C"
},
{
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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.19771400"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}