PC-Compounds ::= {
{
id {
id cid 6918542
},
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
},
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,
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,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
2,
3,
5,
15,
16,
25,
9,
11,
12,
18,
19,
8,
10,
11,
9,
13,
14,
12,
26,
27,
28,
29,
30,
16,
31,
17,
32,
20,
21,
17,
33,
34,
35,
36,
37,
38,
39,
22,
40,
23,
41,
24,
42,
24,
43,
44,
45,
46,
47
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 6721, 10, -3 },
{ 76715, 10, -4 },
{ 57705, 10, -4 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 80102, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 6721, 10, -3 },
{ 69939, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 70316, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89887, 10, -4 },
{ 73423, 10, -4 },
{ 63638, 10, -4 },
{ 80102, 10, -4 },
{ 66745, 10, -4 },
{ 83208, 10, -4 },
{ 7653, 10, -3 },
{ 2, 10, 0 },
{ 67004, 10, -4 },
{ 61072, 10, -4 },
{ 76139, 10, -4 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 91165, 10, -4 },
{ 95953, 10, -4 },
{ 88608, 10, -4 },
{ 78038, 10, -4 },
{ 69282, 10, -4 },
{ 68808, 10, -4 },
{ 57571, 10, -4 },
{ 84242, 10, -4 },
{ 62604, 10, -4 },
{ 89275, 10, -4 },
{ 78456, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -128, 10, -2 },
{ -9693, 10, -4 },
{ -15906, 10, -4 },
{ 14753, 10, -4 },
{ -3295, 10, -4 },
{ 33872, 10, -4 },
{ 128, 10, -2 },
{ 9753, 10, -4 },
{ -247, 10, -4 },
{ 22305, 10, -4 },
{ 4753, 10, -4 },
{ 24367, 10, -4 },
{ 14753, 10, -4 },
{ -5247, 10, -4 },
{ -22305, 10, -4 },
{ 9753, 10, -4 },
{ -247, 10, -4 },
{ 35935, 10, -4 },
{ 41316, 10, -4 },
{ -29748, 10, -4 },
{ -24367, 10, -4 },
{ -39253, 10, -4 },
{ -33872, 10, -4 },
{ -41316, 10, -4 },
{ 9753, 10, -4 },
{ 28502, 10, -4 },
{ 23179, 10, -4 },
{ 4753, 10, -4 },
{ 18171, 10, -4 },
{ 23494, 10, -4 },
{ 20953, 10, -4 },
{ -11447, 10, -4 },
{ -3347, 10, -4 },
{ 29868, 10, -4 },
{ 37213, 10, -4 },
{ 42001, 10, -4 },
{ 45456, 10, -4 },
{ 4593, 10, -3 },
{ 37175, 10, -4 },
{ -2847, 10, -3 },
{ -19753, 10, -4 },
{ -43868, 10, -4 },
{ -35151, 10, -4 },
{ -47209, 10, -4 },
{ 15122, 10, -4 },
{ 6653, 10, -4 },
{ 4383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
13,
14,
15,
15,
16,
20,
21,
22,
23
},
aid2 {
9,
11,
8,
11,
9,
13,
14,
16,
17,
20,
21,
17,
22,
23,
24,
24
}
}
}
}
}
},
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 { 525, 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 4
},
{
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 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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04004000000C0CC1DE063EC7F3081402A00334674470C288303122
2008D8383E6C980C26E2C4B19B84302864C011C8E807B0D0F20E80400100000200000080020000
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 "2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]-N,N-dimethyl-
ethanamine"
},
{
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 "2-[1-(benzenesulfonyl)-5-methoxy-3-indolyl]-N,N-dimethylet
hanamine"
},
{
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 "2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N<
/I>-dimethylethanamine"
},
{
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 "2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylet
hanamine"
},
{
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 "2-[5-methoxy-1-(phenylsulfonyl)indol-3-yl]-N,N-dimethyl-et
hanamine"
},
{
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 "2-(1-besyl-5-methoxy-indol-3-yl)ethyl-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-
3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AIJIQCBYMBZLJD-UHFFFAOYSA-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 "358.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3"
},
{
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 { 599, 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 "358.13511374"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}