Mrv1909 01122322102D          

 38 40  0  0  0  0            999 V2000
   -1.6636   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    1.1192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4296    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2874    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2874    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    1.2724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9920    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -0.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.4758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2079   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -1.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8690   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -1.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    2.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 16  2  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 15  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 35  1  6  0  0  0
  8  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6 34  1  1  0  0  0
 11  7  2  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 17 16  1  1  0  0  0
 18 17  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 30 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 20 36  1  6  0  0  0
 17 37  1  6  0  0  0
  7 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03577

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])NC(C(O)=O)=C(S[C@]2([H])CN[C@@]([H])(C2)C(=O)NC2=CC=CC(=C2)C(O)=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
LMDXYCKWMWUYCV-ANEDZVCMSA-N

> <FORMULA>
C22H27N3O8S

> <MOLECULAR_WEIGHT>
493.53

> <EXACT_MASS>
493.151886015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0101732915433874

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62322932754328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-3.1119323082236017

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.191127095539511

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6394537910113276

> <JCHEM_PKA_STRONGEST_BASIC>
9.027609287374098

> <JCHEM_POLAR_SURFACE_AREA>
185.29

> <JCHEM_REFRACTIVITY>
124.88189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03577

> <NAME>
Ertapenem hydrolyzed metabolite

> <UNII>
YP440V6LGX

$$$$