34633
  -OEChem-10051719213D

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    3.2723   -5.3881   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.2006    2.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2880   -3.2640    0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.2350    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.0772    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -1.9611    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -4.1992    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.1329   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.2085    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -5.5470   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -4.5058   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    0.1320    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    1.4425   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    2.1901    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    2.4486   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.2875   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.6212    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.0132    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.5851   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.7642   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    4.1867   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.7456   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    2.9074    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    4.0032    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -0.0885   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -1.2208    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -2.3551    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.3783    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -2.1003    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -3.7983    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -4.3502    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -2.6922   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.4933   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8187   -1.0650   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -6.2250    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -6.0231    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -4.4178   -3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -4.9460   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5294    1.1660    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0284    5.0416   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)

> <INCHI_KEY>
FUBVWMNBEHXPSU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4S

> <MOLECULAR_WEIGHT>
427.517

> <EXACT_MASS>
427.156576993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3514226776991869

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26943582899834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0723045793333315

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.467498121585702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896780583486072

> <JCHEM_PKA_STRONGEST_BASIC>
6.733870128078027

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
118.87870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$