PC-Compounds ::= {
{
id {
id cid 44601677
},
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,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
cl,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47
},
aid2 {
33,
16,
19,
28,
9,
15,
16,
12,
23,
58,
19,
24,
25,
28,
37,
78,
10,
12,
13,
11,
19,
48,
14,
49,
50,
17,
20,
51,
52,
16,
21,
53,
18,
54,
55,
18,
22,
56,
57,
26,
59,
60,
28,
61,
62,
23,
27,
31,
29,
63,
64,
30,
65,
66,
35,
36,
33,
67,
32,
68,
69,
32,
70,
71,
34,
72,
73,
74,
34,
75,
38,
76,
39,
77,
41,
79,
80,
40,
81,
40,
82,
83,
42,
84,
85,
43,
45,
44,
86,
87,
46,
88,
89,
47,
90,
47,
91,
92,
93,
94
},
order {
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 12,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 19,
bottom 11,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 21,
below 53,
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,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89957, 10, -4 },
{ 59362, 10, -4 },
{ 99973, 10, -4 },
{ 73132, 10, -4 },
{ 48601, 10, -4 },
{ 74668, 10, -4 },
{ 112889, 10, -4 },
{ 6644, 10, -3 },
{ 69506, 10, -4 },
{ 79678, 10, -4 },
{ 56659, 10, -4 },
{ 62694, 10, -4 },
{ 86648, 10, -4 },
{ 70041, 10, -4 },
{ 83352, 10, -4 },
{ 53569, 10, -4 },
{ 6026, 10, -3 },
{ 67314, 10, -4 },
{ 52791, 10, -4 },
{ 96437, 10, -4 },
{ 43628, 10, -4 },
{ 40564, 10, -4 },
{ 72476, 10, -4 },
{ 84213, 10, -4 },
{ 461, 10, -2 },
{ 36812, 10, -4 },
{ 1031, 10, -2 },
{ 7983, 10, -3 },
{ 91567, 10, -4 },
{ 30472, 10, -4 },
{ 89375, 10, -4 },
{ 26669, 10, -4 },
{ 23478, 10, -4 },
{ 36318, 10, -4 },
{ 4919, 10, -3 },
{ 119552, 10, -4 },
{ 29627, 10, -4 },
{ 425, 10, -2 },
{ 32718, 10, -4 },
{ 129341, 10, -4 },
{ 136004, 10, -4 },
{ 145793, 10, -4 },
{ 152456, 10, -4 },
{ 132877, 10, -4 },
{ 149329, 10, -4 },
{ 139539, 10, -4 },
{ 73708, 10, -4 },
{ 77326, 10, -4 },
{ 84927, 10, -4 },
{ 62478, 10, -4 },
{ 68759, 10, -4 },
{ 90769, 10, -4 },
{ 76181, 10, -4 },
{ 70258, 10, -4 },
{ 62582, 10, -4 },
{ 55002, 10, -4 },
{ 45493, 10, -4 },
{ 53725, 10, -4 },
{ 47187, 10, -4 },
{ 94136, 10, -4 },
{ 101707, 10, -4 },
{ 66755, 10, -4 },
{ 6913, 10, -3 },
{ 89143, 10, -4 },
{ 81366, 10, -4 },
{ 38791, 10, -4 },
{ 749, 10, -2 },
{ 82677, 10, -4 },
{ 97288, 10, -4 },
{ 94913, 10, -4 },
{ 2863, 10, -3 },
{ 90166, 10, -4 },
{ 95568, 10, -4 },
{ 1742, 10, -3 },
{ 34402, 10, -4 },
{ 55255, 10, -4 },
{ 114828, 10, -4 },
{ 121852, 10, -4 },
{ 114281, 10, -4 },
{ 23562, 10, -4 },
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{ 126807, 10, -4 },
{ 155465, 10, -4 },
{ 149521, 10, -4 },
{ 14184, 10, -3 },
{ 134269, 10, -4 }
},
y {
{ 31865, 10, -4 },
{ 2007, 10, -3 },
{ -18638, 10, -4 },
{ 17595, 10, -4 },
{ 1457, 10, -3 },
{ 3395, 10, -4 },
{ -1935, 10, -3 },
{ 6055, 10, -4 },
{ 7138, 10, -4 },
{ -2816, 10, -4 },
{ -5061, 10, -4 },
{ 9218, 10, -4 },
{ -2133, 10, -4 },
{ 268, 10, -3 },
{ 2408, 10, -3 },
{ 12562, 10, -4 },
{ 18728, 10, -4 },
{ 2616, 10, -3 },
{ -12573, 10, -4 },
{ -3525, 10, -4 },
{ 639, 10, -4 },
{ 18702, 10, -4 },
{ 9245, 10, -4 },
{ -29107, 10, -4 },
{ -1637, 10, -3 },
{ -10957, 10, -4 },
{ 26497, 10, -4 },
{ 8096, 10, -4 },
{ -35883, 10, -4 },
{ -23147, 10, -4 },
{ 6928, 10, -4 },
{ -32904, 10, -4 },
{ 24414, 10, -4 },
{ 14563, 10, -4 },
{ -8877, 10, -4 },
{ -20467, 10, -4 },
{ 13512, 10, -4 },
{ -16309, 10, -4 },
{ -27899, 10, -4 },
{ -2582, 10, -3 },
{ 1147, 10, -3 },
{ 18928, 10, -4 },
{ 16886, 10, -4 },
{ 24343, 10, -4 },
{ 28426, 10, -4 },
{ 33842, 10, -4 },
{ 35883, 10, -4 },
{ 1743, 10, -4 },
{ -10797, 10, -4 },
{ -836, 10, -3 },
{ -833, 10, -3 },
{ -3422, 10, -4 },
{ 7312, 10, -4 },
{ 24943, 10, -4 },
{ 30277, 10, -4 },
{ 31908, 10, -4 },
{ 29445, 10, -4 },
{ -1969, 10, -4 },
{ 2605, 10, -4 },
{ -872, 10, -4 },
{ -5119, 10, -4 },
{ -2626, 10, -4 },
{ -26718, 10, -4 },
{ -34326, 10, -4 },
{ -1261, 10, -3 },
{ -10862, 10, -4 },
{ 32373, 10, -4 },
{ -39644, 10, -4 },
{ -41391, 10, -4 },
{ -25536, 10, -4 },
{ -17927, 10, -4 },
{ 1008, 10, -4 },
{ -39053, 10, -4 },
{ -33192, 10, -4 },
{ 13246, 10, -4 },
{ -298, 10, -3 },
{ -21756, 10, -4 },
{ 165, 10, -4 },
{ 19269, 10, -4 },
{ 16777, 10, -4 },
{ -1502, 10, -3 },
{ -33796, 10, -4 },
{ -30427, 10, -4 },
{ 5713, 10, -4 },
{ 8205, 10, -4 },
{ 11129, 10, -4 },
{ 13621, 10, -4 },
{ 19472, 10, -4 },
{ 27275, 10, -4 },
{ 29692, 10, -4 },
{ 34728, 10, -4 },
{ 40039, 10, -4 },
{ 41641, 10, -4 },
{ 39149, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
12,
14,
17,
22,
22,
23,
26,
26,
27,
31,
33,
35,
36,
38,
39
},
aid2 {
12,
23,
13,
19,
17,
21,
22,
23,
27,
31,
35,
36,
33,
34,
34,
38,
39,
40,
40
}
}
}
}
}
},
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 { 116, 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 3
},
{
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 9
},
{
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 '00000371F07FB0000400000000000000000000000001600000003C78
B1020000000058B1F400001E02100000000D8AC19E2430C0F3C99000A803257254008280202107
200899A13866980860FAC1D391942008609600C8C8071D8BC09E80004020000200000000804000
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 "2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(pipe
ridine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(c
yclohexen-1-yl)ethyl]acetamide"
},
{
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 "2-[(1S,3R,12bS)-9-chloro-4-oxo-1-[oxo(1-piperidinyl)methyl
]-12b-(2-phenylethyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2
-(1-cyclohexenyl)ethyl]acetamide"
},
{
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 "2-[(1S,3R,12bS)-9-chloro-4-oxo
-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroin
dolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide"
},
{
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 "2-[(1S,3R,12bS)-9-chloro-4-oxo-12b-(2-phenylethyl)-1-(pipe
ridine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(c
yclohexen-1-yl)ethyl]acetamide"
},
{
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 "2-[(1S,3R,12bS)-9-chloranyl-4-oxidanylidene-12b-(2-phenyle
thyl)-1-piperidin-1-ylcarbonyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3
-yl]-N-[2-(cyclohexen-1-yl)ethyl]ethanamide"
},
{
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 "2-[(1S,3R,12bS)-9-chloro-4-keto-12b-phenethyl-1-(piperidin
e-1-carbonyl)-1,2,3,6,7,12-hexahydropyrido[2,1-a]beta-carbolin-3-yl]-N-[2-(cyc
lohexen-1-yl)ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H47ClN4O3/c40-30-14-15-34-32(26-30)31-18-23-44
-37(46)29(25-35(45)41-20-17-28-12-6-2-7-13-28)24-33(38(47)43-21-8-3-9-22-43)39
(44,36(31)42-34)19-16-27-10-4-1-5-11-27/h1,4-5,10-12,14-15,26,29,33,42H,2-3,6-
9,13,16-25H2,(H,41,45)/t29-,33-,39+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNCJFHONTVOXHO-ZTECWAISSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "654.3336691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H47ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "655.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)C2CC(C(=O)N3C2(C4=C(CC3)C5=C(N4)C=CC(=C5)Cl
)CCC6=CC=CC=C6)CC(=O)NCCC7=CCCCC7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C(=O)[C@H]2C[C@@H](C(=O)N3[C@@]2(C4=C(CC3)C5=C(N
4)C=CC(=C5)Cl)CCC6=CC=CC=C6)CC(=O)NCCC7=CCCCC7"
},
{
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 { 855, 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 "654.3336691"
}
},
count {
heavy-atom 47,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}