1104
Mrv0541 02231215152D
20 22 0 0 1 0 999 V2000
1.6498 -2.2685 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -3.0934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 2.6809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3641 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.8561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3641 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
6 3 1 6 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 6 0 0 0
5 7 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023583
> <DATABASE_NAME>
foodb
> <SMILES>
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
> <INCHI_KEY>
VGKDLMBJGBXTGI-SJCJKPOMSA-N
> <FORMULA>
C17H17Cl2N
> <MOLECULAR_WEIGHT>
306.23
> <EXACT_MASS>
305.073804963
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
32.442850025091104
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
> <ALOGPS_LOGP>
5.06
> <JCHEM_LOGP>
5.1492999736666665
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921
> <JCHEM_POLAR_SURFACE_AREA>
12.03
> <JCHEM_REFRACTIVITY>
85.741
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sertraline
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023583
> <GENERIC_NAME>
Sertraline
$$$$