PC-Compounds ::= {
{
id {
id cid 67922607
},
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 {
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,
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,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
27,
27,
27,
28,
28,
29,
29
},
aid2 {
57,
16,
17,
26,
7,
8,
9,
10,
14,
15,
26,
27,
51,
10,
30,
31,
11,
32,
33,
12,
34,
35,
13,
36,
12,
37,
38,
39,
40,
41,
42,
43,
16,
18,
17,
19,
20,
22,
21,
44,
24,
45,
23,
46,
23,
26,
25,
47,
48,
25,
49,
50,
28,
52,
53,
29,
54,
55,
56
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 7,
bottom 13,
below 36,
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
},
conformers {
{
x {
{ 4867, 10, -3 },
{ 32018, 10, -4 },
{ 6728, 10, -3 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 75998, 10, -4 },
{ 23358, 10, -4 },
{ 31448, 10, -4 },
{ 15267, 10, -4 },
{ 32018, 10, -4 },
{ 28358, 10, -4 },
{ 18358, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 49617, 10, -4 },
{ 58678, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 67319, 10, -4 },
{ 84639, 10, -4 },
{ 93319, 10, -4 },
{ 10196, 10, -3 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 34548, 10, -4 },
{ 37112, 10, -4 },
{ 9603, 10, -4 },
{ 12167, 10, -4 },
{ 37387, 10, -4 },
{ 34422, 10, -4 },
{ 27709, 10, -4 },
{ 19006, 10, -4 },
{ 12293, 10, -4 },
{ 43778, 10, -4 },
{ 46047, 10, -4 },
{ 37578, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 64035, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 76022, 10, -4 },
{ 88606, 10, -4 },
{ 80636, 10, -4 },
{ 93343, 10, -4 },
{ 107341, 10, -4 },
{ 101936, 10, -4 },
{ 5867, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 31882, 10, -4 },
{ 62123, 10, -4 },
{ 76882, 10, -4 },
{ 51882, 10, -4 },
{ 47157, 10, -4 },
{ 66882, 10, -4 },
{ 8276, 10, -3 },
{ 8276, 10, -3 },
{ 61882, 10, -4 },
{ 9227, 10, -3 },
{ 9227, 10, -3 },
{ 66882, 10, -4 },
{ 46882, 10, -4 },
{ 46882, 10, -4 },
{ 36882, 10, -4 },
{ 36882, 10, -4 },
{ 52228, 10, -4 },
{ 52228, 10, -4 },
{ 31535, 10, -4 },
{ 4709, 10, -3 },
{ 31535, 10, -4 },
{ 36674, 10, -4 },
{ 4709, 10, -3 },
{ 36674, 10, -4 },
{ 52123, 10, -4 },
{ 5219, 10, -3 },
{ 47224, 10, -4 },
{ 52257, 10, -4 },
{ 67959, 10, -4 },
{ 61056, 10, -4 },
{ 7739, 10, -3 },
{ 85282, 10, -4 },
{ 85282, 10, -4 },
{ 7739, 10, -3 },
{ 58782, 10, -4 },
{ 93559, 10, -4 },
{ 98436, 10, -4 },
{ 98436, 10, -4 },
{ 93559, 10, -4 },
{ 61513, 10, -4 },
{ 69982, 10, -4 },
{ 72251, 10, -4 },
{ 58428, 10, -4 },
{ 58428, 10, -4 },
{ 25336, 10, -4 },
{ 25336, 10, -4 },
{ 33553, 10, -4 },
{ 50211, 10, -4 },
{ 33553, 10, -4 },
{ 40957, 10, -4 },
{ 56955, 10, -4 },
{ 56924, 10, -4 },
{ 41024, 10, -4 },
{ 49178, 10, -4 },
{ 58457, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
24
},
aid2 {
13,
16,
18,
17,
19,
20,
22,
21,
24,
23,
23,
25,
25
}
}
}
}
}
},
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 { 55, 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 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 6
},
{
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 '00000371E07B20004400000000000000000000000001600000003C60
80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
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-allyl-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothi
azine-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-prop-2-enyl-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-ph
enothiazinecarboxamide;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-prop-2-enyl-10-[(2R)-1-pyrrolidin-1-ylprop
an-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-prop-2-enyl-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenot
hiazine-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-prop-2-enyl-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenot
hiazine-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-allyl-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazin
e-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/C23H27N3OS.ClH/c1-3-12-24-23(27)18-10-11-22-20(15
-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22;/h3-5,8-11,15,17H,1,6-7,
12-14,16H2,2H3,(H,24,27);1H/t17-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FQLOAGWTXXEDDM-UNTBIKODSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.1641614"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.Cl"
},
{
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](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C.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 "429.1641614"
}
},
count {
heavy-atom 29,
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 2,
tautomers -1
}
}
}