PC-Compounds ::= {
{
id {
id cid 56676328
},
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 {
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33
},
aid2 {
3,
4,
5,
20,
8,
53,
12,
13,
7,
18,
48,
8,
10,
34,
9,
35,
11,
36,
37,
11,
17,
19,
14,
38,
39,
15,
40,
41,
16,
42,
43,
16,
44,
45,
46,
47,
22,
49,
21,
50,
51,
24,
52,
23,
26,
27,
28,
24,
54,
25,
31,
55,
29,
30,
32,
56,
29,
57,
30,
58,
59,
60,
33,
61,
33,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 10,
bottom 8,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 9,
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,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 88564, 10, -4 },
{ 62619, 10, -4 },
{ 96007, 10, -4 },
{ 81121, 10, -4 },
{ 95243, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92136, 10, -4 },
{ 105028, 10, -4 },
{ 98815, 10, -4 },
{ 111706, 10, -4 },
{ 1086, 10, -2 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 81886, 10, -4 },
{ 62781, 10, -4 },
{ 2, 10, 0 },
{ 72101, 10, -4 },
{ 2, 10, 0 },
{ 68994, 10, -4 },
{ 84993, 10, -4 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 65422, 10, -4 },
{ 78314, 10, -4 },
{ 68529, 10, -4 },
{ 52908, 10, -4 },
{ 55436, 10, -4 },
{ 44272, 10, -4 },
{ 52156, 10, -4 },
{ 86667, 10, -4 },
{ 88311, 10, -4 },
{ 110291, 10, -4 },
{ 102715, 10, -4 },
{ 93551, 10, -4 },
{ 101127, 10, -4 },
{ 117176, 10, -4 },
{ 115532, 10, -4 },
{ 108805, 10, -4 },
{ 114738, 10, -4 },
{ 45749, 10, -4 },
{ 2866, 10, -3 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 91059, 10, -4 },
{ 76707, 10, -4 },
{ 50036, 10, -4 },
{ 81739, 10, -4 },
{ 55069, 10, -4 },
{ 59356, 10, -4 },
{ 8024, 10, -3 },
{ 64388, 10, -4 }
},
y {
{ 18932, 10, -4 },
{ -33323, 10, -4 },
{ 2561, 10, -3 },
{ 12253, 10, -4 },
{ 11489, 10, -4 },
{ -1577, 10, -3 },
{ -25276, 10, -4 },
{ -33323, 10, -4 },
{ -4137, 10, -3 },
{ -28323, 10, -4 },
{ -38323, 10, -4 },
{ 1984, 10, -4 },
{ 13551, 10, -4 },
{ -546, 10, -3 },
{ 6108, 10, -4 },
{ -3397, 10, -4 },
{ -23323, 10, -4 },
{ -13708, 10, -4 },
{ -43323, 10, -4 },
{ 26375, 10, -4 },
{ -4203, 10, -4 },
{ -28323, 10, -4 },
{ 24313, 10, -4 },
{ -38323, 10, -4 },
{ 14807, 10, -4 },
{ 3588, 10, -3 },
{ -2141, 10, -4 },
{ 324, 10, -3 },
{ 7364, 10, -4 },
{ 12745, 10, -4 },
{ 31756, 10, -4 },
{ 43323, 10, -4 },
{ 41261, 10, -4 },
{ -24314, 10, -4 },
{ -278, 10, -2 },
{ -47039, 10, -4 },
{ -44462, 10, -4 },
{ 4904, 10, -4 },
{ -2896, 10, -4 },
{ 16827, 10, -4 },
{ 19304, 10, -4 },
{ -8736, 10, -4 },
{ -11212, 10, -4 },
{ 3188, 10, -4 },
{ 10987, 10, -4 },
{ -9594, 10, -4 },
{ -4271, 10, -4 },
{ -11156, 10, -4 },
{ -17123, 10, -4 },
{ -19905, 10, -4 },
{ -14582, 10, -4 },
{ -49523, 10, -4 },
{ -38692, 10, -4 },
{ -25223, 10, -4 },
{ -41423, 10, -4 },
{ 37158, 10, -4 },
{ -6756, 10, -4 },
{ 1961, 10, -4 },
{ 8643, 10, -4 },
{ 1736, 10, -3 },
{ 30477, 10, -4 },
{ 49216, 10, -4 },
{ 45875, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
10,
11,
17,
19,
20,
20,
21,
21,
22,
23,
25,
25,
26,
27,
28,
31,
32
},
aid2 {
6,
2,
11,
17,
19,
22,
24,
23,
26,
27,
28,
24,
31,
29,
30,
32,
29,
30,
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 { 724, 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 2
},
{
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 '00000371E07B30004000000000000000000000000001800000003C60
C1000000000060015000001E04104800000C3CE1D806300182C00202800220420070C200102000
000888980804880A302280911184600864D00198880790D0E20EC0000000001400008000000000
280000A00009080000'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 "(1S,2R)-1-[[4-[2-(1-piperidylsulfonyl)phenyl]phenyl]methyl
amino]indan-2-ol"
},
{
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 "(1S,2R)-1-[[4-[2-(1-piperidinylsulfonyl)phenyl]phenyl]meth
ylamino]-2,3-dihydro-1H-inden-2-ol"
},
{
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 "(1S,2R)-1-[[4-(2-piperidin-1-ylsulfonylpheny
l)phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol"
},
{
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 "(1S,2R)-1-[[4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methy
lamino]-2,3-dihydro-1H-inden-2-ol"
},
{
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 "(1S,2R)-1-[[4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methy
lamino]-2,3-dihydro-1H-inden-2-ol"
},
{
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 "(1S,2R)-1-[[4-(2-piperidinosulfonylphenyl)benzyl]amino]ind
an-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H30N2O3S/c30-25-18-22-8-2-3-10-24(22)27(25)28-
19-20-12-14-21(15-13-20)23-9-4-5-11-26(23)33(31,32)29-16-6-1-7-17-29/h2-5,8-15
,25,27-28,30H,1,6-7,16-19H2/t25-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZKSSGWGKKBOTIZ-VPUSJEBWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "462.19771400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CNC4C(CC5=CC=CC
=C45)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN[C@@H]4[C@@H]
(CC5=CC=CC=C45)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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.19771400"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}