Mrv2104 05262321482D
26 28 0 0 0 0 999 V2000
8.3732 -13.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1982 -13.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6107 -14.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1982 -15.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4357 -14.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -13.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -15.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4357 -15.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6732 -15.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0857 -14.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0857 -15.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -15.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3232 -16.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9107 -17.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0857 -17.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6732 -16.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8662 -16.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7799 -17.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1125 -17.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1988 -18.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9525 -19.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6199 -18.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 -17.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1482 -16.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5607 -17.2088 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.5607 -15.7799 0.0000 O 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 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
M CHG 1 25 -1
M END
> <DATABASE_ID>
NP0339017
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC(O)C(O)C(O)C(O)C1NC(CC2=C1NC1=C2C=CC=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26)/p-1
> <INCHI_KEY>
LCHFAYIGHOVWSA-UHFFFAOYNA-M
> <FORMULA>
C17H21N2O7
> <MOLECULAR_WEIGHT>
365.363
> <EXACT_MASS>
365.135424604
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
36.84941636313234
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
> <JCHEM_LOGP>
-4.103012188539728
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.605675292218736
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0379020857182546
> <JCHEM_PKA_STRONGEST_BASIC>
6.549390178418132
> <JCHEM_POLAR_SURFACE_AREA>
169.1
> <JCHEM_REFRACTIVITY>
100.05909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$