PC-Compounds ::= {
{
id {
id cid 56589043
},
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
},
element {
o,
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,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
40,
40,
40
},
aid2 {
14,
18,
59,
23,
39,
40,
9,
14,
15,
10,
22,
23,
13,
20,
51,
23,
29,
62,
11,
13,
41,
11,
12,
42,
43,
44,
14,
18,
45,
16,
17,
46,
47,
17,
19,
48,
49,
21,
50,
20,
25,
24,
52,
53,
54,
55,
56,
57,
26,
28,
27,
58,
27,
60,
61,
30,
31,
34,
35,
32,
63,
33,
64,
36,
65,
36,
66,
37,
67,
38,
68,
69,
39,
70,
39,
71,
72,
73,
74
},
order {
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,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 11,
bottom 13,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 11,
bottom 12,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 14,
bottom 18,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 21,
bottom 12,
below 50,
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,
74
},
conformers {
{
x {
{ 95184, 10, -4 },
{ 108326, 10, -4 },
{ 71464, 10, -4 },
{ 57411, 10, -4 },
{ 78358, 10, -4 },
{ 87957, 10, -4 },
{ 53828, 10, -4 },
{ 84291, 10, -4 },
{ 71666, 10, -4 },
{ 84904, 10, -4 },
{ 74732, 10, -4 },
{ 91874, 10, -4 },
{ 61885, 10, -4 },
{ 88579, 10, -4 },
{ 75268, 10, -4 },
{ 58795, 10, -4 },
{ 65486, 10, -4 },
{ 101663, 10, -4 },
{ 48854, 10, -4 },
{ 4579, 10, -3 },
{ 10479, 10, -3 },
{ 97731, 10, -4 },
{ 81237, 10, -4 },
{ 35698, 10, -4 },
{ 42038, 10, -4 },
{ 28704, 10, -4 },
{ 31895, 10, -4 },
{ 32727, 10, -4 },
{ 77571, 10, -4 },
{ 3951, 10, -3 },
{ 22972, 10, -4 },
{ 36538, 10, -4 },
{ 2, 10, 0 },
{ 67798, 10, -4 },
{ 80624, 10, -4 },
{ 26783, 10, -4 },
{ 61078, 10, -4 },
{ 73905, 10, -4 },
{ 64131, 10, -4 },
{ 60465, 10, -4 },
{ 6593, 10, -3 },
{ 80729, 10, -4 },
{ 68582, 10, -4 },
{ 74452, 10, -4 },
{ 97525, 10, -4 },
{ 81407, 10, -4 },
{ 75484, 10, -4 },
{ 67809, 10, -4 },
{ 60228, 10, -4 },
{ 107733, 10, -4 },
{ 53817, 10, -4 },
{ 98901, 10, -4 },
{ 106729, 10, -4 },
{ 110679, 10, -4 },
{ 96418, 10, -4 },
{ 10379, 10, -3 },
{ 99043, 10, -4 },
{ 44017, 10, -4 },
{ 114395, 10, -4 },
{ 22646, 10, -4 },
{ 2776, 10, -3 },
{ 9035, 10, -3 },
{ 45558, 10, -4 },
{ 18766, 10, -4 },
{ 40744, 10, -4 },
{ 13952, 10, -4 },
{ 65904, 10, -4 },
{ 86684, 10, -4 },
{ 24941, 10, -4 },
{ 55018, 10, -4 },
{ 75798, 10, -4 },
{ 54561, 10, -4 },
{ 62358, 10, -4 },
{ 66369, 10, -4 }
},
y {
{ 42149, 10, -4 },
{ 30175, 10, -4 },
{ 2207, 10, -4 },
{ -39054, 10, -4 },
{ 36649, 10, -4 },
{ 7496, 10, -4 },
{ 25475, 10, -4 },
{ -9432, 10, -4 },
{ 29218, 10, -4 },
{ 17019, 10, -4 },
{ 19263, 10, -4 },
{ 24759, 10, -4 },
{ 31297, 10, -4 },
{ 34641, 10, -4 },
{ 4616, 10, -3 },
{ 40807, 10, -4 },
{ 48239, 10, -4 },
{ 22718, 10, -4 },
{ 40782, 10, -4 },
{ 31325, 10, -4 },
{ 1322, 10, -3 },
{ 5379, 10, -4 },
{ 91, 10, -4 },
{ 29007, 10, -4 },
{ 48577, 10, -4 },
{ 36642, 10, -4 },
{ 46493, 10, -4 },
{ 19459, 10, -4 },
{ -16837, 10, -4 },
{ 12111, 10, -4 },
{ 17258, 10, -4 },
{ 2563, 10, -4 },
{ 771, 10, -3 },
{ -14721, 10, -4 },
{ -2636, 10, -3 },
{ 362, 10, -4 },
{ -22126, 10, -4 },
{ -33765, 10, -4 },
{ -31649, 10, -4 },
{ -48577, 10, -4 },
{ 22945, 10, -4 },
{ 12435, 10, -4 },
{ 18479, 10, -4 },
{ 13069, 10, -4 },
{ 31109, 10, -4 },
{ 47023, 10, -4 },
{ 52356, 10, -4 },
{ 53987, 10, -4 },
{ 51524, 10, -4 },
{ 21452, 10, -4 },
{ 19275, 10, -4 },
{ 11281, 10, -4 },
{ 733, 10, -3 },
{ 15158, 10, -4 },
{ -68, 10, -3 },
{ 4067, 10, -4 },
{ 11439, 10, -4 },
{ 54452, 10, -4 },
{ 2891, 10, -3 },
{ 35325, 10, -4 },
{ 51113, 10, -4 },
{ -10744, 10, -4 },
{ 13476, 10, -4 },
{ 21814, 10, -4 },
{ -1993, 10, -4 },
{ 6346, 10, -4 },
{ -8817, 10, -4 },
{ -27672, 10, -4 },
{ -5557, 10, -4 },
{ -20814, 10, -4 },
{ -39669, 10, -4 },
{ -5047, 10, -3 },
{ -5448, 10, -3 },
{ -46683, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
12,
13,
16,
18,
19,
19,
20,
24,
25,
26,
28,
28,
29,
29,
30,
31,
32,
33,
34,
35,
37,
38
},
aid2 {
13,
20,
41,
6,
45,
16,
19,
2,
20,
25,
24,
26,
27,
27,
30,
31,
34,
35,
32,
33,
36,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 903, 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 4
},
{
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 3
},
{
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 '00000371F07FB8000000000000000000000000000001600000003C78
C1020000000058B1F400001E00100800000D3CE19E0633C6F3C99600A803257254008288202122
200899213E6C988C76FEC4F19B9470286EF613C8E827B8D9E39E80400200000200000080040000
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 "1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-
methyl-urea"
},
{
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 "1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-
methylurea"
},
{
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 "1-[(2S,3R,12bS)-3-[(1S)
-1-hydroxyethyl]-4-oxo-11-phenyl-2,3,6,7,12,12b-hexahydro-1H-ind
olo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-methylurea"
},
{
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 "1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(4-methoxyphenyl)-1-
methylurea"
},
{
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 "1-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-1
1-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(4-methox
yphenyl)-1-methyl-urea"
},
{
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 "1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-11-phenyl-2
,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3-(4-methoxyphenyl
)-1-methyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H34N4O4/c1-19(37)28-26(35(2)32(39)33-21-12-14-
22(40-3)15-13-21)18-27-30-25(16-17-36(27)31(28)38)24-11-7-10-23(29(24)34-30)20
-8-5-4-6-9-20/h4-15,19,26-28,34,37H,16-18H2,1-3H3,(H,33,39)/t19-,26-,27-,28-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLDGHTPGPDFXOV-WBPCDWGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "538.25800558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H34N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(CC2C3=C(CCN2C1=O)C4=C(N3)C(=CC=C4)C5=CC=CC=C5)N(C)C
(=O)NC6=CC=C(C=C6)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=C(N3)C(=CC=C4)
C5=CC=CC=C5)N(C)C(=O)NC6=CC=C(C=C6)OC)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 { 979, 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 "538.25800558"
}
},
count {
heavy-atom 40,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}