Mrv0541 02241214192D
23 26 0 0 0 0 999 V2000
3.5539 -3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9664 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 1.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 0.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
12 13 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
6 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
15 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
5 22 1 0 0 0 0
22 23 1 0 0 0 0
2 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0015670
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
> <INCHI_KEY>
MWTBKTRZPHJQLH-UHFFFAOYSA-N
> <FORMULA>
C19H21N3O
> <MOLECULAR_WEIGHT>
307.3895
> <EXACT_MASS>
307.168462309
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
34.68058927944821
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde
> <ALOGPS_LOGP>
2.09
> <JCHEM_LOGP>
2.1713893323333333
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
7.162953769226122
> <JCHEM_POLAR_SURFACE_AREA>
38.13
> <JCHEM_REFRACTIVITY>
102.87719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
alcaftadine
> <JCHEM_VEBER_RULE>
1
$$$$