ET1
Mrv0541 02241213362D
27 29 0 0 0 0 999 V2000
-1.1155 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 -0.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 -1.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 -1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 -3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 0.6053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 2.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 0.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 0.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 -3.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 -3.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 3.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 3 2 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
7 6 2 0 0 0 0
7 16 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
9 5 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 9 2 0 0 0 0
13 8 2 0 0 0 0
14 10 1 0 0 0 0
14 15 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 2 2 0 0 0 0
19 4 1 0 0 0 0
20 21 2 0 0 0 0
21 26 1 0 0 0 0
22 18 2 0 0 0 0
23 18 2 0 0 0 0
24 17 2 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
DB07724
> <DATABASE_NAME>
drugbank
> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1C=C(CCC(O)=O)C2=CC(OC)=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
> <INCHI_KEY>
InChIKey=YMPALHOKRBVHOJ-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
39.74245852844872
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
389.093308035
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C19H19NO6S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{5-methoxy-1-[(4-methoxybenzene)sulfonyl]-1H-indol-3-yl}propanoic acid
> <ALOGPS_LOGP>
2.42
> <JCHEM_LOGP>
2.768356254999999
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MASS>
389.422
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527418284356187
> <JCHEM_PKA_STRONGEST_BASIC>
-4.5395277133974465
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
98.9998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[5-methoxy-1-(4-methoxybenzenesulfonyl)indol-3-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07724
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
$$$$