Mrv1652310201623402D          

 48 49  0  0  1  0            999 V2000
    4.0954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    0.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    4.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    5.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    5.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    6.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    5.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    3.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    4.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2401   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12227

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCCNC(=S)NC1=CC=C(CC2CN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CCN2CC(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N7O10S/c31-24(29(46)47)3-1-2-8-32-30(48)33-22-6-4-21(5-7-22)15-23-16-36(19-27(42)43)12-11-34(17-25(38)39)9-10-35(18-26(40)41)13-14-37(23)20-28(44)45/h4-7,23-24H,1-3,8-20,31H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,32,33,48)/t23?,24-/m0/s1

> <INCHI_KEY>
RMJFCRKHOJOLIN-CGAIIQECSA-N

> <FORMULA>
C30H47N7O10S

> <MOLECULAR_WEIGHT>
697.81

> <EXACT_MASS>
697.310511915

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.80320915781408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-{[(4-{[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-2-yl]methyl}phenyl)carbamothioyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-6.805372496498444

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6875729621497064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.069931508023711

> <JCHEM_PKA_STRONGEST_BASIC>
9.97340177424546

> <JCHEM_POLAR_SURFACE_AREA>
249.54000000000002

> <JCHEM_REFRACTIVITY>
179.77059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-{[(4-{[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-2-yl]methyl}phenyl)carbamothioyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12227

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tetulomab tetraxetan Lu-177

> <SYNONYMS>
177Lu-tetraxetan-tetulomab; 177Lu-tetulomab; Anti-CD37 antibody tetulomab tetraxetan Lu-177; Betalutin

$$$$