17754108
  -OEChem-10051720353D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3650    1.2181   -1.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.8649   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.8608   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -1.2700   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    0.7587    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.5289   -0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -0.5153   -0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    0.6181    1.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.9272    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.4041    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -1.2451    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    1.1227    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.2194    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.4255    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.9729    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    2.1404    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    0.2368    0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0356    1.3810   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.9284   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.9489    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -3.2887    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    1.8274   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -3.5112   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445    0.4939   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -1.0294   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    2.4664    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    0.0272    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8115    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    3.1854    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.0020    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    1.3954   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.3571    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    2.9893    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.3979    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028   -4.1095    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    2.6014   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -4.5187   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791    0.1844   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -0.1139    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    1.4546    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.6616   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 41  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 24  2  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04437

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CSCC(=O)NC1=CC2=C(N=CC=C2)C2=C1C=CC=N2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1

> <INCHI_KEY>
ZFGIPRHDRFOMFO-LBPRGKRZSA-N

> <FORMULA>
C17H16N4O3S

> <MOLECULAR_WEIGHT>
356.399

> <EXACT_MASS>
356.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010217556024604871

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19654272723095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.4957853297759605

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.967168577092087

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.123844407335868

> <JCHEM_PKA_STRONGEST_BASIC>
8.831318019988995

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
95.2267

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$