PC-Compounds ::= {
{
id {
id cid 57345673
},
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
},
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,
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,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
3,
4,
6,
30,
19,
53,
10,
11,
14,
21,
52,
8,
9,
12,
13,
9,
10,
31,
11,
32,
33,
34,
35,
36,
15,
37,
38,
17,
18,
16,
39,
40,
41,
42,
43,
19,
20,
44,
21,
45,
22,
46,
23,
47,
24,
48,
49,
25,
25,
50,
24,
26,
27,
51,
28,
54,
29,
55,
29,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 19,
bottom 20,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 23,
below 47,
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,
60
},
conformers {
{
x {
{ 119646, 10, -4 },
{ 49889, 10, -4 },
{ 119646, 10, -4 },
{ 119646, 10, -4 },
{ 67619, 10, -4 },
{ 109646, 10, -4 },
{ 79646, 10, -4 },
{ 79643, 10, -4 },
{ 70983, 10, -4 },
{ 77564, 10, -4 },
{ 63551, 10, -4 },
{ 74646, 10, -4 },
{ 89646, 10, -4 },
{ 62619, 10, -4 },
{ 79646, 10, -4 },
{ 52619, 10, -4 },
{ 94646, 10, -4 },
{ 94646, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 104646, 10, -4 },
{ 104646, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 109646, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 129646, 10, -4 },
{ 88096, 10, -4 },
{ 65986, 10, -4 },
{ 8373, 10, -3 },
{ 77564, 10, -4 },
{ 58182, 10, -4 },
{ 59907, 10, -4 },
{ 69896, 10, -4 },
{ 69896, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 74276, 10, -4 },
{ 82746, 10, -4 },
{ 85015, 10, -4 },
{ 55436, 10, -4 },
{ 91546, 10, -4 },
{ 91546, 10, -4 },
{ 52908, 10, -4 },
{ 44272, 10, -4 },
{ 52156, 10, -4 },
{ 107746, 10, -4 },
{ 115846, 10, -4 },
{ 106546, 10, -4 },
{ 45749, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 129646, 10, -4 },
{ 135846, 10, -4 },
{ 129646, 10, -4 }
},
y {
{ 151, 10, -4 },
{ 29875, 10, -4 },
{ 10151, 10, -4 },
{ -9849, 10, -4 },
{ 3662, 10, -4 },
{ 151, 10, -4 },
{ -17169, 10, -4 },
{ -7165, 10, -4 },
{ -12165, 10, -4 },
{ 2617, 10, -4 },
{ -5473, 10, -4 },
{ -25829, 10, -4 },
{ -17169, 10, -4 },
{ 12322, 10, -4 },
{ -3449, 10, -3 },
{ 12322, 10, -4 },
{ -8509, 10, -4 },
{ -25829, 10, -4 },
{ 2037, 10, -3 },
{ 4275, 10, -4 },
{ -8509, 10, -4 },
{ -25829, 10, -4 },
{ 17322, 10, -4 },
{ 7322, 10, -4 },
{ -17169, 10, -4 },
{ 22322, 10, -4 },
{ 2322, 10, -4 },
{ 17322, 10, -4 },
{ 7322, 10, -4 },
{ 151, 10, -4 },
{ -6275, 10, -4 },
{ -19041, 10, -4 },
{ 3265, 10, -4 },
{ 8817, 10, -4 },
{ -2373, 10, -4 },
{ -10489, 10, -4 },
{ -21844, 10, -4 },
{ -29815, 10, -4 },
{ 14443, 10, -4 },
{ 18428, 10, -4 },
{ -3759, 10, -3 },
{ -39859, 10, -4 },
{ -3139, 10, -3 },
{ 17845, 10, -4 },
{ -3139, 10, -4 },
{ -31199, 10, -4 },
{ 21332, 10, -4 },
{ -1394, 10, -4 },
{ 1183, 10, -4 },
{ -31199, 10, -4 },
{ -17169, 10, -4 },
{ 5521, 10, -4 },
{ 3449, 10, -3 },
{ 28522, 10, -4 },
{ -3878, 10, -4 },
{ 20422, 10, -4 },
{ 4222, 10, -4 },
{ -6049, 10, -4 },
{ 151, 10, -4 },
{ 6351, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
13,
13,
16,
17,
18,
19,
21,
22,
23,
23,
24,
26,
27,
28
},
aid2 {
31,
32,
17,
18,
14,
21,
22,
2,
25,
25,
24,
26,
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 { 723, 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 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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000018000001E20000003C60
80000000000060014000001E04104800000F1CE19806B2C0834002028002244240708200002002
00088800086C8808362280919184700066D00188D80790C0E00F80000040001000000000008000
20000180000C000000'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-[(1-hydroxyindan-2-yl)methyl]-3-az
abicyclo[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-[(1-hydroxy-2,3-dihydro-1H-inden-2
-yl)methyl]-3-azabicyclo[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-[(1-hydroxy-2
,3-dihydro-1H-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]m
ethanesulfonamide"
},
{
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-[(1-hydroxy-2,3-dihydro-1H-inden-2
-yl)methyl]-3-azabicyclo[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-[(1-oxidanyl-2,3-dihydro-1H-inden-
2-yl)methyl]-3-azabicyclo[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-[(1-hydroxyindan-2-yl)methyl]-3-az
abicyclo[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/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)
29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,
25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BRMAAOWSKNFCJL-KHJVPWDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "426.19771400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H30N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.6"
},
{
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)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)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)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)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 "426.19771400"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}