57394020
  -OEChem-04191815283D

 53 55  0     1  0  0  0  0  0999 V2000
    5.6741    0.9602    3.1403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.5030    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.3462    1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    2.8780    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -5.3661    0.6067 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4484   -4.3434    1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    2.1699   -0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.4318   -1.6562 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9710   -4.4932    0.7958 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9387    1.9041   -1.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1364    2.3845   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    1.3627   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8750   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    2.9736   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.4084   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -0.8802   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    2.1893    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.2952   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -1.9910   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.7046   -2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    1.6290   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    0.8570    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    1.2974    2.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -3.6845   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -3.6827   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.5244    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.7523    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    1.0859    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.3241    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.7926   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    1.5384   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    3.1143   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    0.3172   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    1.4603    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    1.2784   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    0.0397   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    4.0093   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    2.9358   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.4383   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.3067   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -1.0940   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.9165   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -2.5363   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.9733   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.6144    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    2.2952    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    0.9657    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -4.3516   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.7887    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    0.4150    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.2616    4.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.6325    4.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -0.6747    3.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB14013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

> <INCHI_KEY>
MMJJNHOIVCGAAP-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O4S

> <MOLECULAR_WEIGHT>
437.94

> <EXACT_MASS>
437.1176051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.295811148367534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.5494102766666655

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.133639099005129

> <JCHEM_POLAR_SURFACE_AREA>
75.91999999999999

> <JCHEM_REFRACTIVITY>
112.60109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$