HMDB03265.mol
Mrv0541 02231219412D
29 33 0 0 0 0 999 V2000
-3.1210 -0.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 0.6778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 -0.7199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9370 -0.5484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6820 0.2362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2341 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -0.2054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1249 0.4077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4840 -0.0338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7389 0.7508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1869 1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 0.7508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9980 -1.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 0.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -0.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 -1.3453 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
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 1 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 3 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 8 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 13 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
6 21 1 1 0 0 0
8 22 1 1 0 0 0
12 23 1 1 0 0 0
15 24 1 1 0 0 0
20 25 1 1 0 0 0
20 26 1 6 0 0 0
14 27 1 6 0 0 0
13 28 1 6 0 0 0
7 29 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023137
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])[C@@H](O)C3=C(C[C@]12C)C=NN3
> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1
> <INCHI_KEY>
OCUSYXNRARMJHS-SUVJOWDWSA-N
> <FORMULA>
C21H32N2O2
> <MOLECULAR_WEIGHT>
344.491
> <EXACT_MASS>
344.246378278
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
40.060981178646905
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-9,17-diol
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.700467837000001
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.344508357903038
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751873326839224
> <JCHEM_PKA_STRONGEST_BASIC>
1.8941881561720926
> <JCHEM_POLAR_SURFACE_AREA>
69.14
> <JCHEM_REFRACTIVITY>
98.5375
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4(8),5-diene-9,17-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023137
> <GENERIC_NAME>
4b-Hydroxystanozolol
$$$$