PC-Compounds ::= {
{
id {
id cid 67927888
},
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
},
element {
cl,
s,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
68,
16,
17,
29,
7,
8,
9,
12,
14,
15,
26,
29,
64,
10,
33,
34,
11,
35,
36,
12,
37,
38,
11,
39,
40,
41,
42,
13,
43,
44,
45,
46,
16,
18,
17,
19,
22,
24,
21,
47,
28,
48,
23,
27,
31,
49,
25,
29,
25,
52,
26,
50,
51,
30,
53,
54,
55,
56,
32,
57,
58,
30,
59,
60,
61,
62,
63,
65,
66,
67
},
order {
single,
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,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 9,
bottom 13,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 23,
top 27,
bottom 31,
below 49,
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
},
conformers {
{
x {
{ 57319, 10, -4 },
{ 32018, 10, -4 },
{ 6728, 10, -3 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 75998, 10, -4 },
{ 31448, 10, -4 },
{ 15267, 10, -4 },
{ 23358, 10, -4 },
{ 28358, 10, -4 },
{ 18358, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 10196, 10, -3 },
{ 58678, 10, -4 },
{ 49617, 10, -4 },
{ 93319, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 84639, 10, -4 },
{ 110639, 10, -4 },
{ 5357, 10, -4 },
{ 67319, 10, -4 },
{ 5357, 10, -4 },
{ 101921, 10, -4 },
{ 11928, 10, -3 },
{ 34548, 10, -4 },
{ 37112, 10, -4 },
{ 9603, 10, -4 },
{ 12167, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 34422, 10, -4 },
{ 27709, 10, -4 },
{ 19006, 10, -4 },
{ 12293, 10, -4 },
{ 37387, 10, -4 },
{ 43778, 10, -4 },
{ 46047, 10, -4 },
{ 37578, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 107317, 10, -4 },
{ 89352, 10, -4 },
{ 97322, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 64035, 10, -4 },
{ 88606, 10, -4 },
{ 80636, 10, -4 },
{ 106672, 10, -4 },
{ 114643, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 108121, 10, -4 },
{ 101897, 10, -4 },
{ 95721, 10, -4 },
{ 76022, 10, -4 },
{ 122401, 10, -4 },
{ 124637, 10, -4 },
{ 116159, 10, -4 },
{ 67319, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 31852, 10, -4 },
{ 62094, 10, -4 },
{ 76852, 10, -4 },
{ 51852, 10, -4 },
{ 47127, 10, -4 },
{ 8273, 10, -3 },
{ 8273, 10, -3 },
{ 66852, 10, -4 },
{ 92241, 10, -4 },
{ 92241, 10, -4 },
{ 61852, 10, -4 },
{ 66852, 10, -4 },
{ 46852, 10, -4 },
{ 46852, 10, -4 },
{ 36852, 10, -4 },
{ 36852, 10, -4 },
{ 52199, 10, -4 },
{ 52199, 10, -4 },
{ 52227, 10, -4 },
{ 4706, 10, -3 },
{ 31506, 10, -4 },
{ 47194, 10, -4 },
{ 31506, 10, -4 },
{ 36644, 10, -4 },
{ 52161, 10, -4 },
{ 47261, 10, -4 },
{ 4706, 10, -3 },
{ 52094, 10, -4 },
{ 36644, 10, -4 },
{ 62227, 10, -4 },
{ 52294, 10, -4 },
{ 77361, 10, -4 },
{ 85252, 10, -4 },
{ 85252, 10, -4 },
{ 77361, 10, -4 },
{ 67929, 10, -4 },
{ 61026, 10, -4 },
{ 9353, 10, -3 },
{ 98407, 10, -4 },
{ 98407, 10, -4 },
{ 9353, 10, -3 },
{ 58752, 10, -4 },
{ 61483, 10, -4 },
{ 69952, 10, -4 },
{ 72222, 10, -4 },
{ 58398, 10, -4 },
{ 58398, 10, -4 },
{ 55348, 10, -4 },
{ 42429, 10, -4 },
{ 4246, 10, -3 },
{ 25306, 10, -4 },
{ 25306, 10, -4 },
{ 33524, 10, -4 },
{ 56925, 10, -4 },
{ 56895, 10, -4 },
{ 42496, 10, -4 },
{ 42527, 10, -4 },
{ 50181, 10, -4 },
{ 33524, 10, -4 },
{ 62251, 10, -4 },
{ 68427, 10, -4 },
{ 62203, 10, -4 },
{ 40927, 10, -4 },
{ 46937, 10, -4 },
{ 55415, 10, -4 },
{ 57652, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
24,
28
},
aid2 {
13,
16,
18,
17,
19,
22,
24,
21,
28,
31,
25,
25,
30,
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 { 581, 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 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 '00000371F07B20004400000000000000000000000001600000003C60
80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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 "N-[(3R)-3-methylpentyl]-10-[(1R)-1-methyl-2-pyrrolidin-1-y
l-ethyl]phenothiazine-2-carboxamide;hydrochloride"
},
{
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 "N-[(3R)-3-methylpentyl]-10-[(2R)-1-(1-pyrrolidinyl)propan-
2-yl]-2-phenothiazinecarboxamide;hydrochloride"
},
{
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 "N-[(3R)-3-methylpentyl]-10-[(2R)-1-py
rrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
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 "N-[(3R)-3-methylpentyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2
-yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
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 "N-[(3R)-3-methylpentyl]-10-[(2R)-1-pyrrolidin-1-ylpropan-2
-yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
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 "N-[(3R)-3-methylpentyl]-10-[(1R)-1-methyl-2-pyrrolidino-et
hyl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H35N3OS.ClH/c1-4-19(2)13-14-27-26(30)21-11-12-
25-23(17-21)29(20(3)18-28-15-7-8-16-28)22-9-5-6-10-24(22)31-25;/h5-6,9-12,17,1
9-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30);1H/t19-,20-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKFJGJNZHIKRQW-GZJHNZOKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.2267616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H](C)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4
CCCC4.Cl"
},
{
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 { 609, 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 "473.2267616"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}