LZD
Mrv0541 02241213532D
26 28 0 0 0 0 999 V2000
16.6798 6.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3942 6.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3942 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6798 4.9997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6798 4.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9653 3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2508 4.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9653 2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6327 2.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3778 1.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5528 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2978 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5132 2.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9001 2.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0717 1.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1155 2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5024 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6739 1.0511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.7178 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5463 2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1594 3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9440 3.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5571 3.7691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.9653 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9653 6.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1855 4.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 24 1 0 0 0 0
4 26 1 1 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
DB08141
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F
> <INCHI_IDENTIFIER>
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
> <INCHI_KEY>
InChIKey=KOMNQBZWMCFDTQ-VIFPVBQESA-N
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
33.352025126735306
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_EXACT_MASS>
349.135031223
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C16H17F2N5O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
1.0808857678253716
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MASS>
349.3353
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.140091399449398
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.079447428054092
> <JCHEM_PKA_STRONGEST_BASIC>
9.715921431734932
> <JCHEM_POLAR_SURFACE_AREA>
98.91
> <JCHEM_REFRACTIVITY>
89.25040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08141
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
$$$$