552
Mrv0541 02241213142D
28 31 0 0 0 0 999 V2000
-0.1226 -2.3266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -1.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -0.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -0.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8766 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 1.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 0.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8787 1.3859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 0.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 6 0 0 0
6 7 1 1 0 0 0
7 13 2 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 8 1 0 0 0 0
14 15 2 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
16 18 1 0 0 0 0
17 16 2 0 0 0 0
18 3 2 0 0 0 0
19 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
22 21 2 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
26 25 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
DB07148
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]1(C=CC2=C(Cl)N=C(OCC3=CC=C(F)C=C3)C(=O)N12)C(=O)N1CCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
> <INCHI_KEY>
InChIKey=HPAFVLDARQIHPU-HNNXBMFYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
37.21826504481283
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
389.094247337
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C19H17ClFN3O3
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-4H,6H-pyrrolo[1,2-a]pyrazin-4-one
> <ALOGPS_LOGP>
2.66
> <JCHEM_LOGP>
2.3861511316666664
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MASS>
389.808
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85486931740709
> <JCHEM_PKA_STRONGEST_BASIC>
-4.301053966072114
> <JCHEM_POLAR_SURFACE_AREA>
62.209999999999994
> <JCHEM_REFRACTIVITY>
109.5404
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-6H-pyrrolo[1,2-a]pyrazin-4-one
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07148
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
$$$$