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3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid

3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid ID: BBC/518
Supplier:Aronis

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SMILES:C1CCc2c(C1)cc1c(n2)sc(c1N)C(=O)O	
FORMULA: C12H12N2O2S
MASS: 248.3009
EXACT MASS: 248.0619486
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4241     0.8209     0.0000 
   C   4    0.8251     1.4314     1.6500     0.0000 
   C   5    1.4241     1.6458     1.4241     0.8250     0.0000 
   C   6    1.6435     1.4225     0.8203     1.4290     0.8232     0.0000 
   N   7    2.4648     2.1723     1.4213     2.1786     1.4237     0.8213 
   C   8    2.1716     2.4645     2.1723     1.4204     0.8186     1.4232 
   C   9    2.8441     2.9621     2.4644     2.1718     1.4200     1.6441 
   C  10    2.9614     2.8448     2.1718     2.4667     1.6418     1.4223 
   S  11    3.7867     3.6390     2.9223     3.2783     2.4551     2.2223 
   C  12    4.1353     4.1360     3.5013     3.5016     2.7218     2.7242 
   C  13    3.6383     3.7874     3.2763     2.9213     2.2201     2.4575 
   N  14    4.0211     4.3095     3.9039     3.2326     2.6715     3.0887 
   C  15    4.9568     4.9576     4.3077     4.3076     3.5395     3.5419 
   O  16    5.4695     5.3613     4.6423     4.8895     4.0861     3.9420 
   O  17    5.3607     5.4702     4.8887     4.6411     3.9397     4.0886 

              N   7      C   8      C   9      C  10      S  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.6447     0.0000 
   C   9    1.4268     0.8200     0.0000 
   C  10    0.8219     1.4240     0.8256     0.0000 
   S  11    1.5050     2.1109     1.3359     0.8256     0.0000 
   C  12    2.1467     2.1451     1.3359     1.3359     0.8257     0.0000 
   C  13    2.1133     1.5043     0.8256     1.3358     1.3358     0.8255 
   N  14    2.8724     1.8618     1.4707     2.1357     2.1358     1.4707 
   C  15    2.9257     2.9244     2.1358     2.1358     1.4708     0.8250 
   O  16    3.2217     3.5667     2.7497     2.5261     1.7235     1.4289 
   O  17    3.5684     3.2211     2.5261     2.7497     2.2089     1.4289 

              C  13      N  14      C  15      O  16      O  17
              -------------------------------------------------------
   C  13    0.0000 
   N  14    0.8251     0.0000 
   C  15    1.4707     1.7954     0.0000 
   O  16    2.2088     2.6173     0.8250     0.0000 
   O  17    1.7235     1.6430     0.8250     1.4289     0.0000 



ATOMIC CHARGES
   C   1    0.0051143059
   C   2    0.0066283597
   C   3    0.0455038070
   C   4    0.0275619132
   C   5   -0.0085115874
   C   6    0.0555450210
   N   7   -0.2434266359
   C   8    0.0002737424
   C   9    0.0409753770
   C  10    0.1117849441
   S  11   -0.0600682641
   C  12    0.1273250860
   C  13    0.1034027730
   N  14   -0.1272480715
   C  15    0.3950151016
   O  16   -0.2399379361
   O  17   -0.2399379361


BOND ANGLES
   2    1    4   C3   C3   C3    120.335
   1    2    3   C3   C3   C3    119.829
   2    3    6   C3   C3  Car    120.174
   1    4    5   C3   C3  Car    119.327
   4    5    8   C3  Car  Car    119.582
   6    5    8  Car  Car  Car    120.190
   4    5    6   C3  Car  Car    120.227
   3    6    5   C3  Car  Car    120.108
   3    6    7   C3  Car  Nar    119.957
   5    6    7  Car  Car  Nar    119.935
   6    7   10  Car  Nar  Car    119.901
   5    8    9  Car  Car  Car    120.123
   8    9   10  Car  Car  Car    119.846
   8    9   13  Car  Car  Car    132.160
  10    9   13  Car  Car  Car    107.994
   9   10   11  Car  Car   S2    108.003
   7   10    9  Nar  Car  Car    120.004
   7   10   11  Nar  Car   S2    131.993
  10   11   12  Car   S2  Car    108.000
  11   12   13   S2  Car  Car    107.990
  11   12   15   S2  Car  Cac    126.003
  13   12   15  Car  Car  Cac    126.008
   9   13   12  Car  Car  Car    108.014
  12   13   14  Car  Car  Npl    125.992
   9   13   14  Car  Car  Npl    125.994
  12   15   16  Car  Cac O.co2    120.000
  12   15   17  Car  Cac O.co2    120.001
  16   15   17 O.co2  Cac O.co2    119.999


TORSION ANGLES
  10    9    8    5      0.026
  13    9    8    5    179.974
   9    8    5    4    179.974
   9    8    5    6      0.026
   8    9   10   11    179.974
   8    9   10    7      0.026
  13    9   10   11      0.026
  13    9   10    7    179.974
   2    3    6    5      0.026
   2    3    6    7    179.974
   8    5    4    1    179.974
   6    5    4    1      0.026
   4    1    2    3      0.026
   8    5    6    3    179.974
   8    5    6    7      0.026
   4    5    6    3      0.026
   4    5    6    7    179.974
   9   10   11   12      0.026
   7   10   11   12    179.974
  10   11   12   13      0.026
  10   11   12   15    179.974
  11   12   13    9      0.026
  11   12   13   14    179.974
  15   12   13    9    179.974
  15   12   13   14      0.026
  12   13    9    8    179.974
  12   13    9   10      0.026
  14   13    9    8      0.026
  14   13    9   10    179.974
   2    1    4    5      0.026
   3    6    7   10    179.974
   5    6    7   10      0.026
  11   12   15   16      0.026
  11   12   15   17    179.974
  13   12   15   16    179.974
  13   12   15   17      0.026
   6    7   10    9      0.026
   6    7   10   11    179.974
   1    2    3    6      0.026