Mrv1652310211600522D          

 63 70  0  0  1  0            999 V2000
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   -7.8132   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5978   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5536    0.0649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9214    0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3964    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6339    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    4.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8714    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    2.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    2.9228    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
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  1  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12559

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CC[C@H](N(CCNC(=S)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2)C(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1

> <INCHI_KEY>
ZMTAPBHUSYTHBY-PMERELPUSA-N

> <FORMULA>
C42H36N10O10S

> <MOLECULAR_WEIGHT>
872.87

> <EXACT_MASS>
872.233658573

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
88.10660198777283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)-N-{2-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}carbamothioyl)amino]ethyl}formamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.0606047864572616

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.696426447079379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6334841050674753

> <JCHEM_PKA_STRONGEST_BASIC>
2.1195800745892712

> <JCHEM_POLAR_SURFACE_AREA>
306.03999999999996

> <JCHEM_REFRACTIVITY>
233.8419000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[1-(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)-N-{2-[({3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl}carbamothioyl)amino]ethyl}formamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12559

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
EC-17

> <SYNONYMS>
EC17 (Folate-FITC); Folate-FITC; Folate-fluorescein conjugate

$$$$