PC-Compounds ::= {
{
id {
id cid 60192435
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
element {
s,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
3,
4,
8,
26,
22,
61,
28,
39,
37,
41,
11,
15,
20,
17,
18,
16,
21,
53,
11,
12,
13,
14,
42,
43,
17,
44,
45,
18,
46,
47,
16,
19,
16,
22,
48,
49,
50,
51,
52,
21,
23,
25,
54,
55,
24,
56,
57,
27,
58,
28,
59,
29,
30,
31,
32,
28,
60,
33,
62,
34,
63,
35,
64,
36,
65,
37,
66,
37,
67,
38,
68,
38,
69,
40,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 7,
top 16,
bottom 22,
below 48,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 83015, 10, -4 },
{ 84355, 10, -4 },
{ 64355, 10, -4 },
{ 2584, 10, -3 },
{ 126316, 10, -4 },
{ 83015, 10, -4 },
{ 74355, 10, -4 },
{ 56232, 10, -4 },
{ 74355, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 74355, 10, -4 },
{ 65695, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 56232, 10, -4 },
{ 91675, 10, -4 },
{ 50396, 10, -4 },
{ 74355, 10, -4 },
{ 52159, 10, -4 },
{ 40082, 10, -4 },
{ 100336, 10, -4 },
{ 74355, 10, -4 },
{ 41869, 10, -4 },
{ 3579, 10, -3 },
{ 108996, 10, -4 },
{ 100336, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 117656, 10, -4 },
{ 108996, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 117656, 10, -4 },
{ 74355, 10, -4 },
{ 2, 10, 0 },
{ 74355, 10, -4 },
{ 134977, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 63574, 10, -4 },
{ 59589, 10, -4 },
{ 89121, 10, -4 },
{ 85136, 10, -4 },
{ 79724, 10, -4 },
{ 59589, 10, -4 },
{ 63574, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 54306, 10, -4 },
{ 95661, 10, -4 },
{ 8769, 10, -3 },
{ 72234, 10, -4 },
{ 68249, 10, -4 },
{ 55857, 10, -4 },
{ 36501, 10, -4 },
{ 39364, 10, -4 },
{ 83015, 10, -4 },
{ 108996, 10, -4 },
{ 94966, 10, -4 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 123026, 10, -4 },
{ 108996, 10, -4 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 68155, 10, -4 },
{ 74355, 10, -4 },
{ 80555, 10, -4 },
{ 138077, 10, -4 },
{ 140346, 10, -4 },
{ 131877, 10, -4 }
},
y {
{ -156, 10, -2 },
{ 494, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 13064, 10, -4 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ -56, 10, -2 },
{ 32447, 10, -4 },
{ 144, 10, -2 },
{ 194, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 16353, 10, -4 },
{ 344, 10, -2 },
{ 244, 10, -2 },
{ 444, 10, -2 },
{ 6833, 10, -4 },
{ 23486, 10, -4 },
{ 294, 10, -2 },
{ -256, 10, -2 },
{ 568, 10, -3 },
{ 14062, 10, -4 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ 194, 10, -2 },
{ -456, 10, -2 },
{ 21182, 10, -4 },
{ -556, 10, -2 },
{ 194, 10, -2 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ 15226, 10, -4 },
{ 8323, 10, -4 },
{ 8323, 10, -4 },
{ 15226, 10, -4 },
{ 375, 10, -2 },
{ 477, 10, -4 },
{ -6426, 10, -4 },
{ -6426, 10, -4 },
{ 477, 10, -4 },
{ 3834, 10, -3 },
{ 3915, 10, -3 },
{ 3915, 10, -3 },
{ 50226, 10, -4 },
{ 43323, 10, -4 },
{ 1856, 10, -4 },
{ 28546, 10, -4 },
{ 9, 10, -4 },
{ 556, 10, -2 },
{ 406, 10, -2 },
{ 163, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 82, 10, -2 },
{ -437, 10, -2 },
{ -437, 10, -2 },
{ 24802, 10, -4 },
{ 26215, 10, -4 },
{ 17561, 10, -4 },
{ -556, 10, -2 },
{ -618, 10, -2 },
{ -556, 10, -2 },
{ 14031, 10, -4 },
{ 225, 10, -2 },
{ 24769, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
14,
14,
15,
19,
19,
21,
23,
24,
25,
25,
26,
26,
27,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
16,
21,
16,
19,
22,
21,
23,
24,
27,
28,
29,
30,
31,
32,
28,
33,
34,
35,
36,
37,
37,
38,
38
}
}
}
}
}
},
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 { 966, 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 7
},
{
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 7
},
{
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 '00000371F07F38004000000000000000000000000001600000003C78
C102000000005801F400001E04104800000E2CE1DE0632C7F3C99602A00324624470C288302122
200899383E6C980E76E2C4B19B94702866D019D8E80790D0F30FB0000002000200006000000400
040000000000000000'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)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1
'-(p-tolylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-1-yl]methanol"
},
{
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)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1
'-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]yl]methanol"
},
{
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)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'
-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4&a
pos;-piperidine]-1-yl]methanol"
},
{
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)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1
'-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-1-yl]methanol"
},
{
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)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1
'-(4-methylphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-1-yl]methanol"
},
{
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)-7-methoxy-2-p-anisyl-1
'-tosyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H37N3O5S/c1-22-4-11-26(12-5-22)41(37,38)35-16-
14-32(15-17-35)21-34(19-23-6-8-24(39-2)9-7-23)29(20-36)31-30(32)27-13-10-25(40
-3)18-28(27)33-31/h4-13,18,29,33,36H,14-17,19-21H2,1-3H3/t29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUPNGABRXASNLM-GDLZYMKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "575.24539246"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H37N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=
C5)OC)CO)CC6=CC=C(C=C6)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C
=C(C=C5)OC)CO)CC6=CC=C(C=C6)OC"
},
{
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 { 104, 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 "575.24539246"
}
},
count {
heavy-atom 41,
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
}
}
}