SK2
Mrv0541 02241214102D
30 32 0 0 0 0 999 V2000
-4.6808 0.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 0.4448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -0.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 0.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 0.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 -0.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0349 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 -1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -0.3802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 -0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 6 0 0 0
12 17 1 0 0 0 0
12 30 1 1 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
M END
> <DATABASE_ID>
DB08549
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC
> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
> <INCHI_KEY>
InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
42.1059652334328
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
419.115106109
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C19H21N3O6S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
> <ALOGPS_LOGP>
0.06
> <JCHEM_LOGP>
1.1238234563333334
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MASS>
419.452
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.032104383096875
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3696324486545723
> <JCHEM_PKA_STRONGEST_BASIC>
-4.356872965518974
> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998
> <JCHEM_REFRACTIVITY>
104.88900000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08549
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
$$$$