44259
  -OEChem-10051719463D

 61 68  0     1  0  0  0  0  0999 V2000
    1.0062   -1.8861    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.5858   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    2.5010   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.0691    0.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.5419    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.8286   -1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    4.0928   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.2137    1.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7349   -2.1610    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0507   -2.5145    0.9512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -2.7709   -0.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6047   -3.3962   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.5719    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.1904    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    1.9766    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    0.5595    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.2164    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.0045    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.8040    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.3465    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    2.6868   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.9314   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -0.5916    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    4.1195   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.3913    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.8214   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.6067   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.0445    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.6918   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -2.4902   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -2.5558   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    2.6486    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.7487   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -3.0893    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.9274   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -3.0065    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -3.1853    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -3.5980   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -3.7882   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -4.2885    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2560    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.9330    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.7058    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.4391   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.7768    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    4.4609   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.5629    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    4.4820   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -3.9686    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    4.9164   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.1902   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.8294   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.6637   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -3.4285   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -3.4912   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.1423   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.7380   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    2.7586   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    4.7215   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -4.0450    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -1.9734   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKSZLNNOFSGOKW-FYTWVXJKSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(C[C@@]2([H])O[C@](C)(N3C4=CC=CC=C4C4=C5CNC(=O)C5=C5C6=CC=CC=C6N2C5=C34)[C@]1([H])OC)NC

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

> <INCHI_KEY>
HKSZLNNOFSGOKW-FYTWVXJKSA-N

> <FORMULA>
C28H26N4O3

> <MOLECULAR_WEIGHT>
466.531

> <EXACT_MASS>
466.200490718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972120671006571

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4656569399887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.969673164333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109218383080844

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.455578663237372

> <JCHEM_PKA_STRONGEST_BASIC>
9.55356064203119

> <JCHEM_POLAR_SURFACE_AREA>
69.45

> <JCHEM_REFRACTIVITY>
132.37209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$