PC-Compounds ::= {
{
id {
id cid 10578931
},
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,
79,
80,
81,
82,
83,
84,
85
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40
},
aid2 {
23,
29,
19,
20,
61,
27,
34,
85,
12,
15,
18,
19,
22,
59,
21,
27,
64,
10,
11,
13,
41,
12,
14,
42,
15,
43,
44,
45,
46,
16,
47,
48,
17,
49,
50,
19,
51,
17,
52,
53,
54,
55,
20,
56,
57,
21,
58,
23,
60,
24,
25,
26,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
28,
30,
31,
32,
33,
34,
35,
36,
74,
37,
75,
38,
76,
39,
77,
78,
79,
39,
80,
40,
81,
40,
82,
83,
84
},
order {
single,
single,
double,
single,
single,
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 14,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 11,
bottom 19,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 21,
bottom 18,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 20,
bottom 23,
below 60,
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,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 67641, 10, -4 },
{ 77641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 81301, 10, -4 },
{ 115942, 10, -4 },
{ 38066, 10, -4 },
{ 38066, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 6069, 10, -3 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 63981, 10, -4 },
{ 58612, 10, -4 },
{ 7801, 10, -3 },
{ 55321, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 67272, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 7301, 10, -3 },
{ 64541, 10, -4 },
{ 62272, 10, -4 },
{ 72272, 10, -4 },
{ 80741, 10, -4 },
{ 8301, 10, -3 },
{ 95331, 10, -4 },
{ 93252, 10, -4 },
{ 107282, 10, -4 },
{ 67081, 10, -4 },
{ 58612, 10, -4 },
{ 60881, 10, -4 },
{ 95331, 10, -4 },
{ 107282, 10, -4 },
{ 121312, 10, -4 },
{ 81301, 10, -4 },
{ 121312, 10, -4 },
{ 63981, 10, -4 }
},
y {
{ -373, 10, -3 },
{ 2627, 10, -3 },
{ -373, 10, -3 },
{ -1373, 10, -3 },
{ -4873, 10, -3 },
{ 1627, 10, -3 },
{ 4127, 10, -3 },
{ -1373, 10, -3 },
{ 2627, 10, -3 },
{ 1627, 10, -3 },
{ 3127, 10, -3 },
{ 1127, 10, -3 },
{ 31616, 10, -4 },
{ 10923, 10, -4 },
{ 2627, 10, -3 },
{ 26478, 10, -4 },
{ 16062, 10, -4 },
{ 1127, 10, -3 },
{ 3127, 10, -3 },
{ 127, 10, -3 },
{ -373, 10, -3 },
{ 4627, 10, -3 },
{ 127, 10, -3 },
{ 5127, 10, -3 },
{ 5493, 10, -3 },
{ 3761, 10, -3 },
{ -1873, 10, -3 },
{ -2873, 10, -3 },
{ 127, 10, -3 },
{ -3373, 10, -3 },
{ -3373, 10, -3 },
{ 1127, 10, -3 },
{ -373, 10, -3 },
{ -4373, 10, -3 },
{ -2873, 10, -3 },
{ -4373, 10, -3 },
{ 1627, 10, -3 },
{ 127, 10, -3 },
{ -4873, 10, -3 },
{ 1127, 10, -3 },
{ 3477, 10, -3 },
{ 777, 10, -3 },
{ 36019, 10, -4 },
{ 36019, 10, -4 },
{ 652, 10, -3 },
{ 652, 10, -3 },
{ 36314, 10, -4 },
{ 36407, 10, -4 },
{ 6133, 10, -4 },
{ 6225, 10, -4 },
{ 2317, 10, -3 },
{ 32315, 10, -4 },
{ 25417, 10, -4 },
{ 17123, 10, -4 },
{ 10225, 10, -4 },
{ 10193, 10, -4 },
{ 17096, 10, -4 },
{ -493, 10, -3 },
{ 4437, 10, -3 },
{ -683, 10, -3 },
{ -993, 10, -3 },
{ 6019, 10, -4 },
{ 6019, 10, -4 },
{ -1683, 10, -3 },
{ 459, 10, -2 },
{ 5437, 10, -3 },
{ 56639, 10, -4 },
{ 5803, 10, -3 },
{ 603, 10, -2 },
{ 5183, 10, -3 },
{ 3451, 10, -3 },
{ 3224, 10, -3 },
{ 4071, 10, -3 },
{ -3063, 10, -3 },
{ 1437, 10, -3 },
{ -993, 10, -3 },
{ -23361, 10, -4 },
{ -2563, 10, -3 },
{ -341, 10, -2 },
{ -4683, 10, -3 },
{ 2247, 10, -3 },
{ -183, 10, -3 },
{ -5493, 10, -3 },
{ 1437, 10, -3 },
{ -5493, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
15,
20,
21,
28,
28,
29,
29,
30,
31,
32,
33,
34,
36,
37,
38
},
aid2 {
41,
42,
19,
3,
8,
30,
31,
32,
33,
34,
36,
37,
38,
39,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 83, 10, 1 }
},
{
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 4
},
{
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 10
},
{
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 '00000371F07F38004000000000000000000000000000000000003C60
C1000000000000B14000001E04100800000DBCE5D806B20783C002088802215210008200002428
100888998E0CC80A7632A2D53394710864D611B89987BAC8B08E80000100001800000000020000
300000000000000000'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 "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydro
xy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro
-1H-isoquinoline-3-carboxamide"
},
{
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 "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(3-hydr
oxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-oc
tahydro-1H-isoquinoline-3-carboxamide"
},
{
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 "(3S,4aS,8aS)-N-<
I>tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenz
oyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1<
I>H-isoquinoline-3-carboxamide"
},
{
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 "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydro
xy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1
H-isoquinoline-3-carboxamide"
},
{
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 "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-methyl-3-oxidan
yl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-
octahydro-1H-isoquinoline-3-carboxamide"
},
{
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 "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydro
xy-2-methyl-benzoyl)amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H
-isoquinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-2
6(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-
32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)
(H,34,39)/t22-,23+,26+,27-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QAGYKUNXZHXKMR-DPOQDUSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "567.31307810"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H45N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O
)NC(C)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC=C1O)C(=O)N[C@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4
CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)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 { 127, 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 "567.31307810"
}
},
count {
heavy-atom 40,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}