Mrv1652305142121472D
40 44 0 0 1 0 999 V2000
-0.1285 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6317 4.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 -3.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 3.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 2.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 1.4029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5406 -1.5496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3350 0.5273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6175 -0.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1631 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 1.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 0.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -2.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -1.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 1.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 1.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 8 1 0 0 0 0
14 7 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
19 9 2 0 0 0 0
19 10 1 0 0 0 0
19 17 1 0 0 0 0
20 11 2 0 0 0 0
20 12 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 1 0 0 0
22 18 1 1 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 21 1 0 0 0 0
29 25 2 0 0 0 0
30 22 1 0 0 0 0
30 26 2 0 0 0 0
31 15 1 0 0 0 0
31 24 1 0 0 0 0
31 27 1 0 0 0 0
32 16 1 0 0 0 0
32 23 1 0 0 0 0
32 28 1 0 0 0 0
25 33 1 4 0 0 0
26 34 1 4 0 0 0
35 27 2 0 0 0 0
36 28 2 0 0 0 0
21 37 1 6 0 0 0
22 38 1 6 0 0 0
23 39 1 6 0 0 0
24 40 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0001548
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O4/c33-25-23-13-8-16-32(23)28(36)22(18-20-11-5-2-6-12-20)30-26(34)24-14-7-15-31(24)27(35)21(29-25)17-19-9-3-1-4-10-19/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
> <INCHI_KEY>
QLPBAXRSKZBNQY-ZJZGAYNASA-N
> <FORMULA>
C28H32N4O4
> <MOLECULAR_WEIGHT>
488.588
> <EXACT_MASS>
488.242355526
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
51.29660772013662
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,15S)-3,12-dibenzyl-5,14-dihydroxy-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione
> <ALOGPS_LOGP>
2.14
> <JCHEM_LOGP>
2.51565530712176
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.584756186851331
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0453347347644253
> <JCHEM_PKA_STRONGEST_BASIC>
5.324162062530185
> <JCHEM_POLAR_SURFACE_AREA>
105.80000000000001
> <JCHEM_REFRACTIVITY>
134.84920000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S)-3,12-dibenzyl-5,14-dihydroxy-1,4,10,13-tetraazatricyclo[13.3.0.0^{6,10}]octadeca-4,13-diene-2,11-dione
> <JCHEM_VEBER_RULE>
0
$$$$