Mrv1652305221920452D
61 61 0 0 1 0 999 V2000
3.1391 -6.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -3.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -4.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 -5.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -3.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 -5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -3.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 -3.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 -4.9006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0533 -0.5915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2691 -4.7938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7427 -1.2365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8624 -3.3700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8374 -4.4358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8710 -2.5656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6594 -2.3225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5677 -1.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 -0.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -4.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -2.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -3.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 -2.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -4.3290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 -3.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 -1.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 -2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -3.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 -4.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 0.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -5.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 -5.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -5.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 -1.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -4.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 -4.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 -1.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -3.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16 1 1 0 0 0 0
19 2 1 0 0 0 0
19 3 1 0 0 0 0
19 17 1 0 0 0 0
20 4 1 0 0 0 0
20 5 1 0 0 0 0
20 18 1 0 0 0 0
21 6 1 0 0 0 0
21 7 1 0 0 0 0
22 8 1 1 0 0 0
22 16 1 0 0 0 0
23 9 1 6 0 0 0
24 10 1 1 0 0 0
25 11 1 1 0 0 0
26 17 1 1 0 0 0
27 18 1 1 0 0 0
28 22 1 6 0 0 0
30 21 1 0 0 0 0
29 30 1 6 0 0 0
31 23 1 0 0 0 0
32 27 1 0 0 0 0
33 29 1 0 0 0 0
34 24 1 0 0 0 0
35 25 1 0 0 0 0
36 26 1 0 0 0 0
37 28 1 0 0 0 0
38 26 1 0 0 0 0
38 32 2 0 0 0 0
39 28 1 0 0 0 0
39 33 2 0 0 0 0
40 29 1 0 0 0 0
40 31 2 0 0 0 0
41 12 1 0 0 0 0
41 23 1 0 0 0 0
41 34 1 0 0 0 0
42 13 1 0 0 0 0
42 24 1 0 0 0 0
42 36 1 0 0 0 0
43 14 1 0 0 0 0
43 25 1 0 0 0 0
43 37 1 0 0 0 0
44 15 1 0 0 0 0
44 27 1 0 0 0 0
44 35 1 0 0 0 0
30 45 1 1 0 0 0
31 46 1 4 0 0 0
32 47 1 4 0 0 0
33 48 1 4 0 0 0
49 34 2 0 0 0 0
50 35 2 0 0 0 0
51 36 2 0 0 0 0
52 37 2 0 0 0 0
22 53 1 6 0 0 0
23 54 1 1 0 0 0
24 55 1 6 0 0 0
25 56 1 6 0 0 0
26 57 1 6 0 0 0
27 58 1 6 0 0 0
28 59 1 1 0 0 0
29 60 1 1 0 0 0
30 61 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001398
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CC)[C@@]1([H])N=C(O)[C@]([H])(N=C(O)[C@@]([H])(C)N(C)C(=O)[C@]([H])(C)N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N(C)C(=O)[C@]([H])(C)N(C)C1=O)[C@]([H])(O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1
> <INCHI_KEY>
ZMFVAIFXJWEOMH-PTPSPKLBSA-N
> <FORMULA>
C37H67N7O8
> <MOLECULAR_WEIGHT>
737.97
> <EXACT_MASS>
737.505112155
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
80.81118814021863
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-8,17,20-trihydroxy-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
3.6953281406666667
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.393545025837686
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5080688794015473
> <JCHEM_PKA_STRONGEST_BASIC>
1.5354063469188666
> <JCHEM_POLAR_SURFACE_AREA>
199.23999999999998
> <JCHEM_REFRACTIVITY>
198.1356000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-8,17,20-trihydroxy-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$