GEQ
Mrv0541 02231217352D
30 35 0 0 0 0 999 V2000
0.2373 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 -3.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -4.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -3.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 -2.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 -1.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 0.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 1.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 1.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 1.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 2.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
M END
> <DATABASE_ID>
DB04289
> <DATABASE_NAME>
drugbank
> <SMILES>
O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
> <INCHI_KEY>
InChIKey=YYMZSGIXLQPFAC-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
44.28499804190531
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
393.184112373
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C26H23N3O
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole
> <ALOGPS_LOGP>
4.07
> <JCHEM_LOGP>
4.399812664333334
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MASS>
393.4803
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
18.203962938891245
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.913541780228723
> <JCHEM_PKA_STRONGEST_BASIC>
7.096989031063365
> <JCHEM_POLAR_SURFACE_AREA>
39.34
> <JCHEM_REFRACTIVITY>
120.04000000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole
> <JCHEM_VEBER_RULE>
1
> <DRUGBANK_ID>
DB04289
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
Genz-10850
$$$$