Mrv1533004161502142D
27 31 0 0 0 0 999 V2000
5.1323 2.5204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 2.3628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 -1.0915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 0.8858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 3.7192 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 3.2094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 0.8704 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
13 23 1 0 0 0 0
16 23 1 0 0 0 0
7 24 1 0 0 0 0
4 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
2 26 2 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0002090
> <DATABASE_NAME>
MIME
> <SMILES>
ClC1=C(Cl)C=C2C(NC=C2C2=CNC=C2C2=CNC3=CC(Cl)=C(Cl)C=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H11Cl4N3/c21-15-1-9-13(7-26-19(9)3-17(15)23)11-5-25-6-12(11)14-8-27-20-4-18(24)16(22)2-10(14)20/h1-8,25-27H
> <INCHI_KEY>
BMSRAYDJPZCVMP-UHFFFAOYSA-N
> <FORMULA>
C20H11Cl4N3
> <MOLECULAR_WEIGHT>
435.13
> <EXACT_MASS>
432.9707082
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
41.040757415022966
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,6-dichloro-3-[4-(5,6-dichloro-1H-indol-3-yl)-1H-pyrrol-3-yl]-1H-indole
> <ALOGPS_LOGP>
6.55
> <JCHEM_LOGP>
6.961283343999999
> <ALOGPS_LOGS>
-6.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.598781539545016
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.990868492857242
> <JCHEM_POLAR_SURFACE_AREA>
47.37
> <JCHEM_REFRACTIVITY>
112.48139999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lynamicin C
> <JCHEM_VEBER_RULE>
0
$$$$