
 Benzotript

 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.7856   -0.5076    3.3147 C   0  0  0  0  0
   -6.1125   -0.8848    3.1271 C   0  0  0  0  0
   -6.4862   -1.6859    2.0447 C   0  0  0  0  0
   -5.4799   -2.0956    1.1615 C   0  0  0  0  0
   -4.1393   -1.7470    1.3282 C   0  0  0  0  0
   -3.7915   -0.9314    2.4254 C   0  0  0  0  0
   -3.3998   -2.3610    0.2647 C   0  0  0  0  0
   -4.3201   -3.0166   -0.5324 C   0  0  0  0  0
   -5.5614   -2.8594    0.0221 N   0  0  0  0  0
   -1.9103   -2.3061    0.0511 C   0  0  0  0  0
   -1.1409   -3.4867    0.6689 C   0  0  0  0  0
   -1.2476   -3.4368    2.1957 C   0  0  0  0  0
   -0.8365   -2.5341    2.9113 O   0  0  0  0  0
   -1.9223   -4.4739    2.7414 O   0  0  0  0  0
   -1.6023   -4.7671    0.1225 N   0  0  0  0  0
   -0.7549   -5.8490    0.0332 C   0  0  0  0  0
    0.4391   -5.8018    0.2929 O   0  0  0  0  0
   -1.3935   -7.1293   -0.3820 C   0  0  0  0  0
   -2.5204   -7.1462   -1.2169 C   0  0  0  0  0
   -3.0916   -8.3638   -1.5968 C   0  0  0  0  0
   -2.5342   -9.5606   -1.1473 C   0  0  0  0  0
   -1.4061   -9.5529   -0.3282 C   0  0  0  0  0
   -0.8311   -8.3366    0.0504 C   0  0  0  0  0
   -3.2416  -11.0571   -1.6168 Cl  0  0  0  0  0
   -4.5149    0.1223    4.1582 H   0  0  0  0  0
   -6.8704   -0.5473    3.8305 H   0  0  0  0  0
   -7.5222   -1.9733    1.8992 H   0  0  0  0  0
   -2.7605   -0.6282    2.5869 H   0  0  0  0  0
   -4.1944   -3.5849   -1.4443 H   0  0  0  0  0
   -6.4213   -3.2391   -0.3498 H   0  0  0  0  0
   -1.5233   -1.3597    0.4495 H   0  0  0  0  0
   -1.7190   -2.2842   -1.0302 H   0  0  0  0  0
   -0.0749   -3.3844    0.4309 H   0  0  0  0  0
   -1.9362   -4.2645    3.6983 H   0  0  0  0  0
   -2.5813   -4.9697    0.2884 H   0  0  0  0  0
   -2.9458   -6.2226   -1.5999 H   0  0  0  0  0
   -3.9616   -8.3724   -2.2484 H   0  0  0  0  0
   -0.9677  -10.4857    0.0151 H   0  0  0  0  0
    0.0534   -8.3304    0.6853 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
Benzotript

>  <PubChem CID>
2060890

>  <Formula>
C18H15ClN2O3

>  <Molecular Weight>
342.779000

>  <IUPAC Name>
(2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/t16-/m0/s1

>  <InChI Key>
QJERBBQXOMUURJ-INIZCTEOSA-N

