Mrv1652305152100102D
33 37 0 0 1 0 999 V2000
2.8929 2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -2.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 0.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5592 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 0.7859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5091 1.4917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -2.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -2.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 0.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 0.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -0.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
6 5 2 0 0 0 0
12 5 1 0 0 0 0
12 7 2 0 0 0 0
13 8 1 0 0 0 0
13 10 2 0 0 0 0
14 7 1 0 0 0 0
15 6 1 0 0 0 0
15 14 2 0 0 0 0
16 8 2 0 0 0 0
17 9 1 0 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 4 1 0 0 0 0
22 9 1 0 0 0 0
22 14 1 0 0 0 0
22 20 1 0 0 0 0
22 21 1 6 0 0 0
23 12 1 0 0 0 0
24 10 1 0 0 0 0
24 11 2 0 0 0 0
25 11 1 0 0 0 0
25 13 1 0 0 0 0
26 16 1 0 0 0 0
26 18 2 0 0 0 0
27 15 1 0 0 0 0
27 20 1 0 0 0 0
28 17 1 0 0 0 0
28 19 1 0 0 0 0
28 20 1 0 0 0 0
29 18 1 0 0 0 0
30 19 2 0 0 0 0
31 8 1 0 0 0 0
17 32 1 1 0 0 0
33 20 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0003979
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C1=CN=CN1)=C1/N=C(O)[C@]2([H])C[C@]3(C4=C(NC3([H])N2C1=O)C=CC(Br)=C4)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C22H22BrN5O2/c1-4-21(2,3)22-9-17-18(29)26-16(8-13-10-24-11-25-13)19(30)28(17)20(22)27-15-6-5-12(23)7-14(15)22/h4-8,10-11,17,20,27H,1,9H2,2-3H3,(H,24,25)(H,26,29)/b16-8+/t17-,20?,22+/m0/s1
> <INCHI_KEY>
LPLFVWKHFVLGEC-DTRKPXCKSA-N
> <FORMULA>
C22H22BrN5O2
> <MOLECULAR_WEIGHT>
468.355
> <EXACT_MASS>
467.095688
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
44.99711161441809
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E,7S,9R)-12-bromo-6-hydroxy-4-[(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10(15),11,13-tetraen-3-one
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
2.004594190642836
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.563903254622623
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9770846660105135
> <JCHEM_PKA_STRONGEST_BASIC>
7.573484094423607
> <JCHEM_POLAR_SURFACE_AREA>
93.61000000000001
> <JCHEM_REFRACTIVITY>
119.6451
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S,9R)-12-bromo-6-hydroxy-4-(3H-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10(15),11,13-tetraen-3-one
> <JCHEM_VEBER_RULE>
0
$$$$