
 CHEMBL2112937

 97 99  0  0  0  0  0  0  0  0999 V2000
   14.9470   13.1463    2.4070 C   0  0  0  0  0
   14.3560   12.7325    1.1290 N   0  0  0  0  0
   15.4156   12.5786    0.1307 C   0  0  0  0  0
   13.5755   11.4882    1.3172 C   0  0  0  0  0
   12.7630   11.0464    0.0680 C   0  0  0  0  0
   11.9466    9.8168    0.2556 N   0  0  0  0  0
   10.8730   10.0460    1.2296 C   0  0  0  0  0
   11.3924    9.3833   -1.0498 C   0  0  0  0  0
   10.7786    7.9647   -1.0189 C   0  0  0  0  0
   10.4855    7.4419   -2.3465 N   0  0  0  0  0
   10.9835    6.3642   -3.0184 C   0  0  0  0  0
   10.3999    6.0511   -4.0630 O   0  0  0  0  0
   12.2039    5.5600   -2.5584 C   0  0  0  0  0
   13.4622    6.4132   -2.4050 C   0  0  0  0  0
   14.2486    5.7125   -1.3232 C   0  0  0  0  0
   13.1702    5.2369   -0.3676 C   0  0  0  0  0
   12.0038    4.8508   -1.2428 N   0  0  0  0  0
   11.8720    3.1407   -1.3240 S   0  0  0  0  0
   13.0516    2.6711   -2.0227 O   0  0  0  0  0
   11.5654    2.6702    0.0099 O   0  0  0  0  0
   10.4739    2.7221   -2.3247 C   0  0  0  0  0
   10.5445    1.5536   -3.0885 C   0  0  0  0  0
    9.4094    1.1156   -3.7907 C   0  0  0  0  0
    8.2099    1.8492   -3.8124 C   0  0  0  0  0
    8.1822    3.0179   -3.0153 C   0  0  0  0  0
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    6.9789    1.4767   -4.4166 N   0  0  0  0  0
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    6.6444    0.9016   -6.7591 C   0  0  0  0  0
    6.2387    2.4647   -7.1862 S   0  0  0  0  0
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    5.0435    0.0948   -9.5178 C   0  0  0  0  0
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    8.8223   -1.0997   -4.0678 O   0  0  0  0  0
   10.4001   -0.2521   -5.3475 O   0  0  0  0  0
   -0.0336    0.0729    0.4320 C   0  0  0  0  0
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   -0.0701    1.5923    0.2314 C   0  0  0  0  0
    0.5801    2.0018   -0.8892 F   0  0  0  0  0
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    0.5991   -0.3009    1.5882 O   0  0  0  0  0
   14.1674   13.3222    3.1566 H   0  0  0  0  0
   15.4867   14.0937    2.2939 H   0  0  0  0  0
   15.6442   12.3980    2.8016 H   0  0  0  0  0
   16.0143   13.4944    0.0601 H   0  0  0  0  0
   14.9976   12.4201   -0.8679 H   0  0  0  0  0
   16.0897   11.7475    0.3668 H   0  0  0  0  0
   12.8707   11.6730    2.1355 H   0  0  0  0  0
   14.2313   10.6672    1.6360 H   0  0  0  0  0
   13.4821   10.8422   -0.7338 H   0  0  0  0  0
   12.1287   11.8764   -0.2701 H   0  0  0  0  0
   11.2775   10.2621    2.2230 H   0  0  0  0  0
   10.2583    9.1505    1.3633 H   0  0  0  0  0
   10.2173   10.8722    0.9325 H   0  0  0  0  0
   12.1992    9.3767   -1.7928 H   0  0  0  0  0
   10.6483   10.1019   -1.4181 H   0  0  0  0  0
    9.8219    7.9798   -0.4863 H   0  0  0  0  0
   11.4330    7.2832   -0.4880 H   0  0  0  0  0
    9.6775    7.8347   -2.8169 H   0  0  0  0  0
   12.4016    4.8203   -3.3447 H   0  0  0  0  0
   13.2452    7.4404   -2.1055 H   0  0  0  0  0
   14.0244    6.4736   -3.3437 H   0  0  0  0  0
   14.7894    4.8576   -1.7451 H   0  0  0  0  0
   14.9763    6.3682   -0.8370 H   0  0  0  0  0
   13.5341    4.4161    0.2578 H   0  0  0  0  0
   12.8590    6.0319    0.3152 H   0  0  0  0  0
   11.4577    0.9582   -3.0975 H   0  0  0  0  0
    7.2641    3.6015   -2.9506 H   0  0  0  0  0
    9.2107    4.3402   -1.6510 H   0  0  0  0  0
    6.4318    2.3017   -4.6924 H   0  0  0  0  0
    6.9365   -0.4132   -5.1679 H   0  0  0  0  0
    7.1793   -0.9819   -7.1821 H   0  0  0  0  0
    6.2534   -1.4855   -9.0446 H   0  0  0  0  0
    5.6722    1.9696  -10.4222 H   0  0  0  0  0
    3.4477    2.6512  -11.1362 H   0  0  0  0  0
    1.4789    1.2083  -10.7026 H   0  0  0  0  0
    1.7731   -0.9474   -9.5102 H   0  0  0  0  0
    3.9989   -1.6425   -8.7360 H   0  0  0  0  0
    8.0199   -2.3412  -10.0140 H   0  0  0  0  0
   10.1066   -2.1230  -11.2816 H   0  0  0  0  0
   10.9925    0.1203  -11.8606 H   0  0  0  0  0
    9.7836    2.1514  -11.1136 H   0  0  0  0  0
    7.7356    1.9674   -9.7928 H   0  0  0  0  0
    0.9276    0.4718    2.0996 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  45   1  47  -1
M  END

>  <Chemical Name>
CHEMBL2112937

>  <PubChem CID>
71450904

>  <Formula>
C34H43F3N8O7S2

>  <Molecular Weight>
796.882000

>  <IUPAC Name>
(2S)-1-[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-].C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-].C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C32H42N8O5S2.C2HF3O2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25;3-2(4,5)1(6)7/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46);(H,6,7)/t28-;/m0./s1

>  <InChI Key>
RXCKNUNONUHMKM-JCOPYZAKSA-N

