PC-Compounds ::= {
{
id {
id cid 60190513
},
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
},
element {
s,
o,
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
2,
3,
8,
23,
21,
56,
27,
38,
30,
39,
36,
40,
12,
13,
14,
16,
19,
17,
20,
48,
12,
13,
14,
15,
41,
42,
43,
44,
45,
46,
17,
18,
17,
21,
47,
20,
22,
25,
49,
50,
24,
51,
52,
26,
53,
28,
29,
27,
54,
30,
31,
27,
55,
32,
57,
33,
58,
34,
35,
59,
36,
60,
36,
61,
37,
62,
37,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 21,
bottom 17,
below 47,
parity counterclockwise,
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
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 84355, 10, -4 },
{ 64355, 10, -4 },
{ 83015, 10, -4 },
{ 2584, 10, -3 },
{ 91675, 10, -4 },
{ 74355, 10, -4 },
{ 74355, 10, -4 },
{ 83015, 10, -4 },
{ 56232, 10, -4 },
{ 74355, 10, -4 },
{ 67284, 10, -4 },
{ 81426, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 74355, 10, -4 },
{ 65695, 10, -4 },
{ 56232, 10, -4 },
{ 91675, 10, -4 },
{ 50396, 10, -4 },
{ 74355, 10, -4 },
{ 52159, 10, -4 },
{ 74355, 10, -4 },
{ 40082, 10, -4 },
{ 100336, 10, -4 },
{ 41869, 10, -4 },
{ 3579, 10, -3 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 100336, 10, -4 },
{ 108996, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 108996, 10, -4 },
{ 117656, 10, -4 },
{ 74355, 10, -4 },
{ 117656, 10, -4 },
{ 2, 10, 0 },
{ 91675, 10, -4 },
{ 83015, 10, -4 },
{ 629, 10, -2 },
{ 629, 10, -2 },
{ 8581, 10, -3 },
{ 8581, 10, -3 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 79724, 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 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 108996, 10, -4 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 108996, 10, -4 },
{ 123026, 10, -4 },
{ 123026, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 85475, 10, -4 },
{ 91675, 10, -4 },
{ 97875, 10, -4 },
{ 79915, 10, -4 },
{ 88384, 10, -4 },
{ 86115, 10, -4 }
},
y {
{ -10171, 10, -4 },
{ -10171, 10, -4 },
{ -10171, 10, -4 },
{ 48971, 10, -4 },
{ 12635, 10, -4 },
{ 13971, 10, -4 },
{ -50171, 10, -4 },
{ -171, 10, -4 },
{ 28971, 10, -4 },
{ 32018, 10, -4 },
{ 13971, 10, -4 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 18971, 10, -4 },
{ 18971, 10, -4 },
{ 33971, 10, -4 },
{ 28971, 10, -4 },
{ 15924, 10, -4 },
{ 33971, 10, -4 },
{ 23971, 10, -4 },
{ 43971, 10, -4 },
{ 6404, 10, -4 },
{ -20171, 10, -4 },
{ 23056, 10, -4 },
{ 28971, 10, -4 },
{ 5251, 10, -4 },
{ 13634, 10, -4 },
{ -25171, 10, -4 },
{ -25171, 10, -4 },
{ 18971, 10, -4 },
{ 33971, 10, -4 },
{ -35171, 10, -4 },
{ -35171, 10, -4 },
{ 13971, 10, -4 },
{ 28971, 10, -4 },
{ -40171, 10, -4 },
{ 18971, 10, -4 },
{ 20753, 10, -4 },
{ 3971, 10, -4 },
{ -55171, 10, -4 },
{ 11284, 10, -4 },
{ 2516, 10, -4 },
{ 2516, 10, -4 },
{ 11284, 10, -4 },
{ 13145, 10, -4 },
{ 20048, 10, -4 },
{ 37071, 10, -4 },
{ 37912, 10, -4 },
{ 3872, 10, -3 },
{ 3872, 10, -3 },
{ 49797, 10, -4 },
{ 42894, 10, -4 },
{ 1427, 10, -4 },
{ 28117, 10, -4 },
{ -42, 10, -3 },
{ 55171, 10, -4 },
{ -22071, 10, -4 },
{ -22071, 10, -4 },
{ 40171, 10, -4 },
{ -38271, 10, -4 },
{ -38271, 10, -4 },
{ 7771, 10, -4 },
{ 32071, 10, -4 },
{ 15871, 10, -4 },
{ 24374, 10, -4 },
{ 25786, 10, -4 },
{ 17132, 10, -4 },
{ 3971, 10, -4 },
{ -2229, 10, -4 },
{ 3971, 10, -4 },
{ -6054, 10, -3 },
{ -58271, 10, -4 },
{ -49802, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
15,
15,
16,
18,
18,
20,
22,
23,
23,
24,
25,
25,
26,
28,
29,
30,
31,
32,
33,
34,
35
},
aid2 {
17,
20,
17,
18,
21,
20,
22,
24,
26,
28,
29,
27,
30,
31,
27,
32,
33,
34,
35,
36,
36,
37,
37
}
}
}
}
}
},
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 { 963, 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 8
},
{
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 8
},
{
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 '00000371F07B38004000000000000000000000005801600000003C60
C100000000005801F400001E04104800000E2CE1DE0632C7F3C99602A00324624470C288302122
200899383E6C980E76E2C4F19B94702866D019D8E80790D0F30FA0800002000A00004100000400
140000000000000000'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 "[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1
'-(4-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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 "[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1
'-(4-methoxyphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]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 "[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'
-(4-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3&
apos;-azetidine]-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 "[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1
'-(4-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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 "[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1
'-(4-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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 "[(1R)-7-methoxy-1
'-(4-methoxyphenyl)sulfonyl-2-o-anisyl-spiro[3,9-dihydro-1H-beta-carboline-4,3
'-azetidine]-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/C30H33N3O6S/c1-37-21-8-11-23(12-9-21)40(35,36)33-
18-30(19-33)17-32(15-20-6-4-5-7-27(20)39-3)26(16-34)29-28(30)24-13-10-22(38-2)
14-25(24)31-29/h4-14,26,31,34H,15-19H2,1-3H3/t26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SDGCQQLHBMCMJM-SANMLTNESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "563.20900695"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H33N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C
5)OC)CO)CC6=CC=CC=C6OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C
(C=C5)OC)CO)CC6=CC=CC=C6OC"
},
{
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 { 113, 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 "563.20900695"
}
},
count {
heavy-atom 40,
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
}
}
}