445506
  -OEChem-12201913123D

 59 60  0     1  0  0  0  0  0999 V2000
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    3.4901   -1.4323    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.9059   -1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    2.8561   -0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1506   -1.5930   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -1.6592    1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929   -1.8023   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7990    0.5258   -1.0518 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.9501    1.0837    1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -1.1018    0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.4948    0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9205    2.6490   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9047    1.0625   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    1.9041    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -1.2156   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6422   -1.0214    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.2536    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -1.5432   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2352    0.4621    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -1.4180    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -1.1017    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9750    0.2508    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -1.0250    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    1.4345   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3210    2.7475    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9050    2.4800    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    3.6295    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.0192   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    3.0575   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    0.8235   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.7035   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.3120    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.6422   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.8225    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    2.3180    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    0.9214    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.7802   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -0.9306    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926    0.6114    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.8236   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540   -1.8615    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1

> <INCHI_KEY>
SRAHBOKVSSZEHQ-LSDHHAIUSA-N

> <FORMULA>
C20H25N3O10S

> <MOLECULAR_WEIGHT>
499.492

> <EXACT_MASS>
499.126064725

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.99914687867318

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0898720096979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2R)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.9779915180000007

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.293159220534749

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5803090490573877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4604428528108568

> <JCHEM_POLAR_SURFACE_AREA>
207.47999999999996

> <JCHEM_REFRACTIVITY>
114.22709999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$