Mrv1909 11211903252D          

 43 43  0  0  1  0            999 V2000
    8.1506    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    2.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0973   -0.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5265   -1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2519    0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    0.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    2.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9594    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    1.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  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
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
  7 19  1  1  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
  4 37  1  0  0  0  0
 14 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002100

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)[C@@H]1N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N8O7.ClH/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16;/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30);1H/t17-,18-,19+,22-;/m0./s1

> <INCHI_KEY>
JSBRBZVFFMRGCI-LOPTWHKWSA-N

> <FORMULA>
C27H41ClN8O7

> <MOLECULAR_WEIGHT>
625.12

> <EXACT_MASS>
624.2786734

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79012568111924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid hydrochloride

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-3.6810706207357833

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.61911799765917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5854800014828627

> <JCHEM_PKA_STRONGEST_BASIC>
12.018206855943424

> <JCHEM_POLAR_SURFACE_AREA>
235.90999999999997

> <JCHEM_REFRACTIVITY>
159.96560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002100

> <NAME>
Cilengitide hydrochloride

> <DRUG_DRUGBANK_ID>
DB11890

> <DRUG_NAME>
Cilengitide

> <CAS_NUMBER>
188969-00-8

> <UNII>
SW9AYG2XI2

$$$$