Mrv1652305152111002D
53 59 0 0 1 0 999 V2000
-0.0670 8.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 5.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 3.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 5.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 4.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 4.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 6.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 5.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 5.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 7.3820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1827 3.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3857 5.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 6.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 5.8031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7578 5.1103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4372 5.8705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6186 5.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1206 5.3151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2576 6.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 6.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 5.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 4.5550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1184 3.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4606 4.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1098 7.1946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 6.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 3.8972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 5.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 3.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 4.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 6.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 6.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 5.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 6.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 1.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 4.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 5.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 4.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 7.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 2.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 5.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 5.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 6.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 5.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 4.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 3.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 3.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
13 1 1 1 0 0 0
14 2 1 6 0 0 0
15 7 2 0 0 0 0
16 8 2 0 0 0 0
17 9 2 0 0 0 0
17 15 1 0 0 0 0
18 10 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 1 0 0 0
20 12 1 6 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 13 1 0 0 0 0
25 19 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 23 1 0 0 0 0
30 11 1 6 0 0 0
30 16 1 0 0 0 0
30 29 1 0 0 0 0
31 13 1 0 0 0 0
31 25 2 0 0 0 0
32 17 1 0 0 0 0
32 24 2 0 0 0 0
33 14 1 0 0 0 0
28 33 1 6 0 0 0
33 29 1 0 0 0 0
34 19 1 0 0 0 0
34 24 1 0 0 0 0
34 27 1 0 0 0 0
35 18 1 0 0 0 0
35 26 1 0 0 0 0
35 29 1 0 0 0 0
36 12 1 0 0 0 0
21 37 1 1 0 0 0
22 38 1 1 0 0 0
23 39 1 1 0 0 0
40 25 1 0 0 0 0
41 26 2 0 0 0 0
42 27 2 0 0 0 0
30 43 1 1 0 0 0
44 20 1 0 0 0 0
44 28 1 0 0 0 0
13 45 1 6 0 0 0
14 46 1 1 0 0 0
19 47 1 6 0 0 0
20 48 1 1 0 0 0
21 49 1 6 0 0 0
22 50 1 1 0 0 0
23 51 1 6 0 0 0
28 52 1 1 0 0 0
29 53 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018851
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)N([C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@]1([H])N2C(=O)C3=CC=CC=C3N=C2[C@]([H])(C)N=C1O)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C30H33N5O9/c1-13-24-32-17-9-5-3-7-15(17)27(42)34(24)19(25(40)31-13)11-30(43)16-8-4-6-10-18(16)35-26(41)14(2)33(29(30)35)28-23(39)22(38)21(37)20(12-36)44-28/h3-10,13-14,19-23,28-29,36-39,43H,11-12H2,1-2H3,(H,31,40)/t13-,14-,19-,20+,21+,22-,23+,28+,29-,30-/m0/s1
> <INCHI_KEY>
VCGAKVDKXANVTK-JZUNSPIXSA-N
> <FORMULA>
C30H33N5O9
> <MOLECULAR_WEIGHT>
607.62
> <EXACT_MASS>
607.227827663
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
59.93019151109732
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one
> <ALOGPS_LOGP>
-0.33
> <JCHEM_LOGP>
-0.7755950364604548
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.323386695189551
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9818356852597727
> <JCHEM_PKA_STRONGEST_BASIC>
2.331218622157094
> <JCHEM_POLAR_SURFACE_AREA>
199.18999999999997
> <JCHEM_REFRACTIVITY>
152.98550000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,9S,9aS)-9-hydroxy-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H,9aH-imidazo[1,2-a]indol-3-one
> <JCHEM_VEBER_RULE>
0
$$$$