PC-Compounds ::= {
{
id {
id cid 60193974
},
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
},
element {
s,
o,
o,
o,
n,
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,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
26,
26,
27,
27,
29,
29,
30,
31,
31,
31
},
aid2 {
25,
29,
17,
23,
52,
28,
31,
10,
11,
21,
12,
14,
17,
15,
22,
46,
25,
30,
10,
11,
12,
13,
32,
33,
34,
35,
36,
37,
15,
18,
15,
23,
38,
17,
19,
20,
39,
22,
24,
20,
40,
41,
42,
43,
25,
44,
45,
26,
47,
48,
27,
49,
28,
50,
28,
51,
30,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 23,
bottom 15,
below 38,
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
},
conformers {
{
x {
{ 90422, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 82331, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 54503, 10, -4 },
{ 103607, 10, -4 },
{ 108607, 10, -4 },
{ 72626, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 97113, 10, -4 },
{ 92113, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 100211, 10, -4 },
{ 98857, 10, -4 },
{ 108356, 10, -4 },
{ 114433, 10, -4 },
{ 109683, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 103279, 10, -4 },
{ 94634, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -25092, 10, -4 },
{ 29983, 10, -4 },
{ 34983, 10, -4 },
{ -1353, 10, -4 },
{ -14159, 10, -4 },
{ 14983, 10, -4 },
{ 18031, 10, -4 },
{ -39104, 10, -4 },
{ -17, 10, -4 },
{ -7088, 10, -4 },
{ -7088, 10, -4 },
{ 4983, 10, -4 },
{ 4983, 10, -4 },
{ 19983, 10, -4 },
{ 14983, 10, -4 },
{ 14983, 10, -4 },
{ 19983, 10, -4 },
{ 1936, 10, -4 },
{ 6323, 10, -4 },
{ 14983, 10, -4 },
{ -24159, 10, -4 },
{ 9983, 10, -4 },
{ 29983, 10, -4 },
{ -7584, 10, -4 },
{ -29159, 10, -4 },
{ 9069, 10, -4 },
{ -8737, 10, -4 },
{ -354, 10, -4 },
{ -32523, 10, -4 },
{ -41183, 10, -4 },
{ -10469, 10, -4 },
{ -2704, 10, -4 },
{ -11472, 10, -4 },
{ -11472, 10, -4 },
{ -2704, 10, -4 },
{ -843, 10, -4 },
{ 606, 10, -3 },
{ 23083, 10, -4 },
{ 20972, 10, -4 },
{ 2338, 10, -4 },
{ 2338, 10, -4 },
{ 12863, 10, -4 },
{ 21089, 10, -4 },
{ -23082, 10, -4 },
{ -29985, 10, -4 },
{ 23924, 10, -4 },
{ 28907, 10, -4 },
{ 35809, 10, -4 },
{ -1256, 10, -3 },
{ 1413, 10, -3 },
{ -14408, 10, -4 },
{ 41183, 10, -4 },
{ -31875, 10, -4 },
{ -46847, 10, -4 },
{ -792, 10, -3 },
{ -16121, 10, -4 },
{ -13017, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
13,
13,
14,
18,
18,
22,
24,
26,
27,
29
},
aid2 {
25,
29,
15,
22,
25,
30,
15,
18,
23,
22,
24,
26,
27,
28,
28,
30
}
}
}
}
}
},
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 { 7, 10, 2 }
},
{
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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB000400000000000000000001800580162C000003C40
0000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A
3848D92D3E6C980E76F2C4F19B94702866D619F8E80790D0F30FA0000002000200004000000400
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-2-yl]methanone"
},
{
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]yl]methanone"
},
{
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1&apo
s;-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-2-yl]methanone"
},
{
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-2-yl]methanone"
},
{
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-2-yl]methanone"
},
{
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 "cyclopropyl-[(1R)-7-methoxy-1-methylol-1
'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,3
'-azetidine]-2-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N4O3S/c1-30-15-4-5-16-17(8-15)25-21-18(10-2
8)27(22(29)14-2-3-14)13-23(20(16)21)11-26(12-23)9-19-24-6-7-31-19/h4-8,14,18,2
5,28H,2-3,9-13H2,1H3/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IOCDAFHTXXHHPV-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "438.17256188"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)CC5=NC=CS5)C(=O)C6CC
6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=NC=CS5)C(=O
)C6CC6)CO"
},
{
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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.17256188"
}
},
count {
heavy-atom 31,
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
}
}
}