Mrv1652306031606202D
20 22 0 0 0 0 999 V2000
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
14 8 2 0 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
16 15 2 0 0 0 0
17 10 2 0 0 0 0
17 16 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
19 16 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256870
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
> <INCHI_KEY>
JTTAUPUMOLRVRA-UHFFFAOYSA-N
> <FORMULA>
C16H19N3S
> <MOLECULAR_WEIGHT>
285.41
> <EXACT_MASS>
285.129968798
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
32.43760828338298
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
3.3077406689999993
> <ALOGPS_LOGS>
-3.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.196944222144026
> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005
> <JCHEM_REFRACTIVITY>
87.10810000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine
> <JCHEM_VEBER_RULE>
1
$$$$