Mrv1652305152100312D
33 37 0 0 1 0 999 V2000
4.0607 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 -2.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 -0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 -1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9154 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -0.8214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9073 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 -1.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1521 -1.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7037 -2.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -0.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 0.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 -3.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -2.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
8 6 2 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
15 2 1 0 0 0 0
16 10 2 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
18 16 1 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 16 1 0 0 0 0
23 3 1 0 0 0 0
23 4 1 0 0 0 0
23 5 1 0 0 0 0
24 14 1 0 0 0 0
24 17 1 0 0 0 0
24 22 1 0 0 0 0
24 23 1 1 0 0 0
25 14 1 0 0 0 0
25 21 1 0 0 0 0
26 18 1 0 0 0 0
26 21 2 0 0 0 0
27 15 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 20 1 0 0 0 0
28 22 1 0 0 0 0
28 25 1 0 0 0 0
29 15 2 0 0 0 0
30 20 2 0 0 0 0
31 21 1 0 0 0 0
25 32 1 1 0 0 0
22 33 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004575
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12N(C(C)=O)C3=CC=CC=C3[C@@]1(C[C@@]1(O)N2C(=O)C2=CC=CC=C2N=C1O)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O4/c1-5-23(3,4)24-14-25(32)21(31)26-18-12-8-6-10-16(18)20(30)28(25)22(24)27(15(2)29)19-13-9-7-11-17(19)24/h5-13,22,32H,1,14H2,2-4H3,(H,26,31)/t22-,24+,25-/m0/s1
> <INCHI_KEY>
VQSXFZXCXRKORH-CAOCKLPOSA-N
> <FORMULA>
C25H25N3O4
> <MOLECULAR_WEIGHT>
431.492
> <EXACT_MASS>
431.184506297
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
45.19271137457869
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,10R,12S)-3-acetyl-12,13-dihydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,13,15,17,19-heptaen-21-one
> <ALOGPS_LOGP>
2.37
> <JCHEM_LOGP>
3.594414538333333
> <ALOGPS_LOGS>
-4.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.276046144732915
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.181369369865658
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7847873037664589
> <JCHEM_POLAR_SURFACE_AREA>
93.44
> <JCHEM_REFRACTIVITY>
120.90989999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,10R,12S)-3-acetyl-12,13-dihydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4,6,8,13,15,17,19-heptaen-21-one
> <JCHEM_VEBER_RULE>
0
$$$$