Mrv0541 04191212122D          

 34 33  0  0  1  0            999 V2000
    4.1174  -13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023  -12.9308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3888  -12.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023  -14.2657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3888  -15.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869  -13.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1014  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986  -13.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2130  -12.7733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3869  -14.0107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1014  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3881  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302  -14.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1235  -15.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370  -15.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805  -11.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950  -10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095  -11.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950  -10.1685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9160  -11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149  -11.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  1  4  1  0  0  0  0
  4 16  1  0  0  0  0
 16  6  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  1  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  15  -1  32   1
M  END
> <DATABASE_ID>
DB00429

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1

> <INCHI_KEY>
InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51008542656798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.330167485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H47NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
2.891631085666665

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
489.6426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513956756173268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3552946227378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709061809334172

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
115.946

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboprost(1-); htris

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00429

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carboprost Tromethamine

> <SYNONYMS>
Carboprost; Methyldinoprost

> <BRANDS>
Carboprost; Deviprost; Hemabate; Prostin 15M; Prostinfenem; Prostodin; Tham

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