PC-Compounds ::= {
{
id {
id cid 133079
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27
},
aid2 {
3,
4,
7,
28,
14,
19,
8,
9,
10,
12,
13,
17,
54,
55,
11,
29,
30,
12,
31,
32,
13,
33,
34,
14,
35,
36,
37,
38,
39,
40,
15,
41,
16,
20,
18,
21,
22,
23,
19,
42,
43,
44,
45,
24,
46,
25,
47,
26,
48,
27,
49,
25,
50,
51,
28,
52,
28,
53
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 11,
bottom 15,
below 41,
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
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 65321, 10, -4 },
{ 45321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 4454, 10, -3 },
{ 40555, 10, -4 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 5203, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 6069, 10, -3 },
{ 49951, 10, -4 }
},
y {
{ -46123, 10, -4 },
{ 43877, 10, -4 },
{ -46123, 10, -4 },
{ -46123, 10, -4 },
{ 13877, 10, -4 },
{ -6123, 10, -4 },
{ -56123, 10, -4 },
{ 23877, 10, -4 },
{ 8877, 10, -4 },
{ 8877, 10, -4 },
{ 28877, 10, -4 },
{ -1123, 10, -4 },
{ -1123, 10, -4 },
{ 38877, 10, -4 },
{ 43877, 10, -4 },
{ 53877, 10, -4 },
{ -16123, 10, -4 },
{ 58877, 10, -4 },
{ 53877, 10, -4 },
{ 3853, 10, -3 },
{ 59223, 10, -4 },
{ -21123, 10, -4 },
{ -21123, 10, -4 },
{ 43668, 10, -4 },
{ 54085, 10, -4 },
{ -31123, 10, -4 },
{ -31123, 10, -4 },
{ -36123, 10, -4 },
{ 228, 10, -2 },
{ 29703, 10, -4 },
{ 14703, 10, -4 },
{ 78, 10, -2 },
{ 78, 10, -2 },
{ 14703, 10, -4 },
{ 29953, 10, -4 },
{ 23051, 10, -4 },
{ -47, 10, -4 },
{ -6949, 10, -4 },
{ -6949, 10, -4 },
{ -47, 10, -4 },
{ 35777, 10, -4 },
{ 63626, 10, -4 },
{ 63626, 10, -4 },
{ 528, 10, -2 },
{ 59703, 10, -4 },
{ 3233, 10, -3 },
{ 65423, 10, -4 },
{ -18023, 10, -4 },
{ -18023, 10, -4 },
{ 40548, 10, -4 },
{ 57206, 10, -4 },
{ -34223, 10, -4 },
{ -34223, 10, -4 },
{ -59223, 10, -4 },
{ -59223, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
15,
16,
17,
17,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
11,
16,
20,
21,
22,
23,
24,
25,
26,
27,
25,
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 { 593, 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 6
},
{
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 1
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C68
81000000000000914000001E04104000000C1CE1D80630C183000402800224424070C200102102
00088818086C88086622C0B19996300866C001C8E80790C0A00E80040000001000000008000000
200000000000000000'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 "4-[4-[2-[(1S)-isochroman-1-yl]ethyl]piperazin-1-yl]benzene
sulfonamide"
},
{
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 "4-[4-[2-[(1S)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl]-1-pi
perazinyl]benzenesulfonamide"
},
{
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 "4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl
]ethyl]piperazin-1-yl]benzenesulfonamide"
},
{
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 "4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperaz
in-1-yl]benzenesulfonamide"
},
{
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 "4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperaz
in-1-yl]benzenesulfonamide"
},
{
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 "4-[4-[2-[(1S)-isochroman-1-yl]ethyl]piperazino]benzenesulf
onamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-1
2-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,2
6)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WNUQCGWXPNGORO-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "401.17731291"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COC(C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CO[C@H](C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N"
},
{
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 { 842, 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 "401.17731291"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}