diff options
Diffstat (limited to 'cv/data/csv/LOAEL_electronic_cpsa.csv')
| -rw-r--r-- | cv/data/csv/LOAEL_electronic_cpsa.csv | 885 |
1 files changed, 440 insertions, 445 deletions
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv index 7942ee6..af8d39d 100644 --- a/cv/data/csv/LOAEL_electronic_cpsa.csv +++ b/cv/data/csv/LOAEL_electronic_cpsa.csv @@ -1,445 +1,440 @@ -SMILES,RNCS,PNSA-1,RPCG,RPCS,FNSA-3,FPSA-3,PPSA-3,apol,THSA,bpol -InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,1.08317816257477,265.453155517578,0.0881587639451027,1.20135545730591,-0.0616994276642799,0.0394757650792599,24.9245300292969,45.0606880187988,589.758666992188,23.5173110961914 -InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.48134851455688,53.3406448364258,0.0509170144796371,0.727647066116333,-0.0104389386251569,0.0336536020040512,15.6296396255493,37.989444732666,451.026092529297,28.0105533599854 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,2.98433923721313,348.46484375,0.225426197052002,0.0,-0.0779387801885605,0.0260679330676794,13.4305105209351,42.3431358337402,485.959259033203,11.9388628005981 -InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,1.94521653652191,277.515319824219,0.0887908041477203,0.536131381988525,-0.073711946606636,0.0555125512182713,40.5320930480957,61.9814453125,517.4462890625,37.3585548400879 -InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.43199300765991,327.631469726562,0.188113421201706,3.25966835021973,-0.079931415617466,0.0385209172964096,22.2139167785645,37.9251365661621,462.780578613281,17.6948623657227 -InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,2.54612493515015,151.333358764648,0.123441681265831,0.0465848930180073,-0.049199141561985,0.0364924222230911,17.0785064697266,29.3351020812988,416.047332763672,20.344898223877 -InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,3.0739471912384,283.349090576172,0.227248057723045,3.76628184318542,-0.100788280367851,0.040718998759985,19.0550346374512,24.8467578887939,336.088470458984,10.2732419967651 -InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,2.4340386390686,273.318664550781,0.210989639163017,0.0,-0.070077508687973,0.0312613658607006,22.3044853210449,45.9476890563965,597.056396484375,29.7903118133545 -InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,441.793182373047,0.229747280478477,0.0,-0.0653549134731293,0.0151857063174248,12.0622434616089,47.0775146484375,771.747863769531,22.8424835205078 -InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,10.4370307922363,128.568130493164,0.102505601942539,0.580259323120117,-0.0283911526203156,0.034236416220665,14.9537000656128,26.4035167694092,414.820404052734,15.0344839096069 -InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.128350406885147,156.411712646484,0.141805157065392,0.240817368030548,-0.0238691624253988,0.0303637199103832,24.0198078155518,70.7861328125,731.802551269531,47.289867401123 -InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.581775784492493,351.169769287109,0.211624026298523,0.0,-0.0765544027090073,0.0248406603932381,16.8062038421631,46.3048934936523,613.960205078125,26.2731056213379 -InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.06831741333008,222.997909545898,0.298995167016983,0.0,-0.123989515006542,0.0459721051156521,13.6515045166016,13.664379119873,193.397750854492,4.53962087631226 -InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.65498673915863,246.772506713867,0.101201929152012,0.0610435679554939,-0.059331975877285,0.0520683862268925,35.2553443908691,52.565860748291,593.76611328125,37.2121391296387 -InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,1.94376254081726,172.065628051758,0.164692342281342,0.585266768932343,-0.0408325530588627,0.0299017820507288,18.1746425628662,48.5154457092285,563.105712890625,30.2825546264648 -InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.544679224491119,205.331161499023,0.22258223593235,0.343327075242996,-0.0378605686128139,0.0301096308976412,17.9303665161133,38.5751037597656,574.081970214844,28.6488971710205 -InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.782511234283447,455.228637695312,0.194359228014946,0.0,-0.0823108106851578,0.0234172847121954,18.0162220001221,46.938102722168,607.259643554688,27.0198974609375 -InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,7.93205642700195,228.811309814453,0.176460385322571,0.899009466171265,-0.0833261236548424,0.0297729671001434,15.786901473999,38.0381011962891,356.631896972656,20.4038982391357 -InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,1.95360803604126,173.411895751953,0.160100445151329,0.453144878149033,-0.0692702606320381,0.0377250798046589,19.1472415924072,38.5878944396973,373.459808349609,21.6141052246094 -InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,1.36931216716766,176.016204833984,0.192812129855156,7.46439170837402,-0.0409877188503742,0.0466116666793823,21.6355361938477,28.0411376953125,458.363586425781,14.7588634490967 -InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,14.2235507965088,,19.9224491119385 -InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,2.74096059799194,309.124267578125,0.188046604394913,0.354828715324402,-0.0505999773740768,0.0337038338184357,23.4724273681641,44.261100769043,637.675720214844,19.0188980102539 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,8.49307441711426,141.856216430664,0.249726191163063,8.45241641998291,-0.0345490835607052,0.0536897219717503,21.7964038848877,28.5899295806885,351.532806396484,10.9320697784424 -InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,6.45626831054688,121.386779785156,0.246369287371635,1.99897933006287,-0.0373267233371735,0.0481094345450401,23.2320442199707,32.0658950805664,380.976135253906,19.634105682373 -InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,4.43720626831055,118.805603027344,0.163386583328247,4.1276969909668,-0.0383009798824787,0.0385687984526157,18.7789306640625,35.2774810791016,420.412506103516,24.8245182037354 -InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.91277742385864,149.348754882812,0.239376842975616,1.0765153169632,-0.0416988767683506,0.0390892252326012,20.2047080993652,34.9658966064453,429.006530761719,21.9141044616699 -InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,1.09451532363892,135.777938842773,0.133283674716949,0.0,-0.0295450836420059,0.0363875739276409,23.8458042144775,61.9962043762207,585.538635253906,35.463794708252 -InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.3180923461914,104.03923034668,0.206305131316185,4.99289798736572,-0.0715953260660172,0.0724582821130753,22.9002075195312,18.8963432312012,225.984680175781,7.42565584182739 -InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.217211678624153,162.445388793945,0.108415745198727,0.0,-0.0377436280250549,0.03996292501688,22.5915794372559,45.0598602294922,530.8916015625,27.1381397247314 -InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,6.19397020339966,320.838226318359,0.276807904243469,0.0,-0.10338482260704,0.0252446420490742,12.772274017334,35.7209281921387,455.833404541016,18.31907081604 -InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,4.84027767181396,201.365951538086,0.182601541280746,1.60792028903961,-0.0804995223879814,0.0525645315647125,24.9918365478516,29.05592918396,376.577789306641,19.9840698242188 -InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,5.76836395263672,355.684234619141,0.136614233255386,0.408151656389236,-0.08282470703125,0.049713633954525,36.9530754089355,51.1323089599609,577.232421875,19.0696907043457 -InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.43696212768555,111.889862060547,0.194468319416046,4.68061685562134,-0.0928114727139473,0.0764750018715858,26.3578910827637,16.2359657287598,208.701568603516,8.10603523254395 -InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,2.95749449729919,102.313705444336,0.273995488882065,0.845261216163635,-0.059491403400898,0.049964651465416,21.5725784301758,30.3951015472412,310.177978515625,30.8108978271484 -InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,12.2203035354614,116.882392883301,0.400638192892075,3.67906308174133,-0.0836540833115578,0.0456752330064774,12.7299070358276,12.6447582244873,177.699508666992,7.51724195480347 -InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,2.05062508583069,387.198944091797,0.171961560845375,10.8970375061035,-0.0493735373020172,0.0640164464712143,59.0923385620117,56.1302757263184,727.490112304688,26.7457256317139 -InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,454.615509033203,0.16260176897049,0.0,-0.0726939886808395,0.0242535583674908,21.1378421783447,54.006893157959,770.2431640625,29.3471050262451 -InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,3.37123727798462,108.675315856934,0.140999615192413,0.106421940028667,-0.0411196835339069,0.0355910137295723,20.785213470459,44.5110664367676,493.156951904297,36.6909332275391 -InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,,,,,,62.8204803466797,,37.1115188598633 -InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,2.90070867538452,231.655029296875,0.10874131321907,0.14021047949791,-0.0561778284609318,0.0384215749800205,26.2507171630859,50.9474792480469,588.450134277344,37.1105194091797 -InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,7.25269412994385,169.380355834961,0.223621264100075,0.295368671417236,-0.0481850951910019,0.029503995552659,13.3239049911499,32.7771034240723,423.676513671875,18.6628971099854 -InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,1.04038536548615,296.684478759766,0.235899418592453,1.69146776199341,-0.0746053159236908,0.0324795357882977,16.2893295288086,26.4271373748779,391.19189453125,13.1328630447388 -InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,5.96460914611816,105.668960571289,0.168025285005569,2.79894876480103,-0.0564327612519264,0.0431289672851562,15.5378828048706,24.9343090057373,312.415069580078,18.1076908111572 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.44995594024658,185.694442749023,0.16748870909214,2.41578602790833,-0.0264284648001194,0.0384102463722229,17.6179752349854,29.554723739624,451.109741210938,12.6852769851685 -InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,1.84241688251495,239.714874267578,0.28351229429245,0.0,-0.0753964558243752,0.0326385721564293,17.0213661193848,41.876895904541,432.447265625,24.5631046295166 -InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.460484504699707,387.403228759766,0.162629261612892,2.13784885406494,-0.0777458325028419,0.0304876249283552,22.1800727844238,54.006893157959,637.162170410156,29.3471050262451 -InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,5.33406114578247,244.604156494141,0.139324873685837,0.92013168334961,-0.045278288424015,0.0356990769505501,24.7316608428955,46.3866539001465,615.022705078125,27.635347366333 -InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,3.21690225601196,92.7275848388672,0.0502289459109306,0.0,-0.0133749898523092,0.0285479575395584,18.9515228271484,59.1061706542969,651.409484863281,39.9718322753906 -InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.435466170310974,201.996200561523,0.0970291495323181,0.0366172306239605,-0.0629930198192596,0.0332593284547329,18.7639331817627,35.9554824829102,464.120666503906,23.6245193481445 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,3.68190312385559,60.0897903442383,0.213161021471024,0.375765830278397,-0.0168833117932081,0.0270327404141426,13.4917440414429,40.6830673217773,481.520446777344,33.2229347229004 -InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,6.79903745651245,176.735534667969,0.14474929869175,0.0546260438859463,-0.0376661159098148,0.0263665299862623,16.9359893798828,61.1942024230957,570.729431152344,33.8457946777344 -InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.353264272212982,211.278457641602,0.141142174601555,0.346220999956131,-0.0594206601381302,0.0448070541024208,25.4517459869385,44.236686706543,430.469940185547,23.9633121490479 -InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,2.99247479438782,125.407493591309,0.0988014787435532,0.372860819101334,-0.0559379793703556,0.0424414575099945,27.3604412078857,59.1629638671875,497.777465820312,41.9590377807617 -InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.288659989833832,49.1759300231934,0.180045887827873,0.357063323259354,-0.0123077761381865,0.0392314903438091,24.6114463806152,44.9318618774414,593.939453125,38.5721397399902 -InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.290314853191376,181.633651733398,0.174349933862686,2.19322800636292,-0.0303025562316179,0.0457673966884613,30.1651077270508,48.6570663452148,602.146423339844,27.4769325256348 -InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,2.04938387870789,78.2094192504883,0.173730850219727,0.229692965745926,-0.0293951332569122,0.0369574539363384,21.6867809295654,40.8734817504883,525.858581542969,35.2285194396973 -InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,5.3023533821106,67.3212127685547,0.20958337187767,0.949120461940765,-0.0296910926699638,0.0446688905358315,20.123498916626,32.9798583984375,376.674407958984,27.0801391601562 -InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,5.81188678741455,164.814071655273,0.12090639770031,2.95821499824524,-0.0624109953641891,0.0626880750060081,30.1953582763672,33.1451034545898,366.428619384766,19.1368980407715 -InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,3.78253126144409,165.38151550293,0.180335879325867,3.15561461448669,-0.0508604496717453,0.0384917445480824,13.3038835525513,23.8875503540039,335.409545898438,12.8724489212036 -InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.73588895797729,366.160339355469,0.193659320473671,9.85768127441406,-0.110573455691338,0.0428407043218613,22.3449192047119,38.2267570495605,432.033538818359,17.2892417907715 -InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,4.53008508682251,409.867401123047,0.108842618763447,0.184839501976967,-0.0564767085015774,0.0336356572806835,33.0108489990234,54.0342750549316,795.062072753906,35.5637245178223 -InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.718158543109894,130.904922485352,0.122472636401653,2.60426926612854,-0.021842397749424,0.04264996945858,34.816162109375,57.150203704834,734.913696289062,47.5517959594727 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,10.6470775604248,125.002876281738,0.268463432788849,3.89213681221008,-0.0484465137124062,0.0449332669377327,23.4764423370361,28.3591022491455,421.589294433594,20.8208980560303 -InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,6.48735380172729,163.323715209961,0.179376974701881,0.812327563762665,-0.0530772469937801,0.0346561707556248,18.2013397216797,37.8394813537598,436.487609863281,26.4425182342529 -InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,5.45599985122681,,6.74399995803833 -InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.0,290.413940429688,0.12104107439518,0.0913578867912292,-0.0373243056237698,0.0142590310424566,9.58022975921631,45.1506538391113,671.871032714844,26.1293468475342 -InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,3.17088961601257,146.716522216797,0.162674844264984,0.583213090896606,-0.0450978353619576,0.0445821732282639,25.715763092041,36.96630859375,469.065765380859,30.8576908111572 -InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,6.45907211303711,90.4952621459961,0.116597458720207,2.93274879455566,-0.0476716384291649,0.04916962236166,19.2763805389404,24.1187229156494,339.564575195312,15.1972770690918 -InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,8.50523853302002,99.3627624511719,0.179192587733269,4.00374794006348,-0.128758072853088,0.0862352028489113,26.0514068603516,13.0203437805176,110.529670715332,8.74565601348877 -InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,14.5782222747803,191.760360717773,0.114716917276382,0.60248464345932,-0.0391595289111137,0.0325427353382111,12.9351615905762,29.3011379241943,397.482299804688,10.2588634490967 -InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.89178729057312,137.684326171875,0.146410778164864,0.745916306972504,-0.0225627925246954,0.0284172501415014,10.0013999938965,23.4679298400879,343.8193359375,18.3120708465576 -InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,1.74974536895752,334.842956542969,0.137503206729889,0.285403162240982,-0.0648470371961594,0.0354200564324856,28.2235641479492,66.5182418823242,678.921752929688,34.9157600402832 -InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,2.16681146621704,236.34765625,0.141326069831848,2.91695189476013,-0.0315665826201439,0.0371828824281693,24.2060718536377,52.6246528625488,612.946960449219,26.6773471832275 -InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,1.07171738147736,302.695587158203,0.219272434711456,0.0,-0.0533063746988773,0.0282218214124441,19.7389163970947,60.6044464111328,673.909423828125,30.9535541534424 -InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,8.06433582305908,265.314758300781,0.243359208106995,6.65073442459106,-0.0916451215744019,0.0531489998102188,25.6033458709717,27.9979648590088,335.099975585938,8.58403491973877 -InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.1186318397522,240.455383300781,0.231343492865562,0.254886478185654,-0.0632110610604286,0.0275248978286982,13.6722526550293,34.8903427124023,469.392303466797,22.093656539917 -InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.154716908931732,228.583068847656,0.280433714389801,0.0,-0.054685216397047,0.0218206085264683,11.0019454956055,40.7893104553223,503.596588134766,28.9706916809082 -InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,3.44349408149719,185.609939575195,0.100572310388088,1.75764381885529,-0.0249800272285938,0.0353106409311295,15.245792388916,27.7879295349121,431.761962890625,10.9320697784424 -InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,5.84793853759766,428.412689208984,0.184768676757812,2.41474652290344,-0.0797166675329208,0.027668159455061,17.910608291626,38.3447570800781,572.610717773438,14.7152423858643 -InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,16.4234256744385,106.706161499023,0.196890890598297,8.36280918121338,-0.084882490336895,0.088629201054573,28.3698101043701,11.9207582473755,229.764892578125,7.21924209594727 -InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,3.53795719146729,182.277008056641,0.158657923340797,0.0,-0.0381679125130177,0.0352506227791309,22.7807140350342,54.0422401428223,583.226257324219,30.9557609558105 -InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.221931234002113,139.536254882812,0.198905199766159,0.481658130884171,-0.0186875779181719,0.0296888370066881,17.1625175476074,50.4982376098633,560.979187011719,33.6617622375488 -InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,2.25247740745544,149.305694580078,0.254984200000763,4.13907957077026,-0.0501615107059479,0.0403476022183895,21.5819644927979,41.1890678405762,443.0673828125,38.3149337768555 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,8.53318786621094,232.729278564453,0.202244848012924,1.90173804759979,-0.0589252971112728,0.0215218458324671,8.34428787231445,21.7287578582764,387.712463378906,9.0712423324585 -InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,2.41811919212341,315.884887695312,0.250377357006073,1.60630214214325,-0.0761615410447121,0.0268808640539646,14.9819812774658,34.9871368408203,474.458862304688,16.4908638000488 -InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,9.37618350982666,159.636810302734,0.214623674750328,10.5361642837524,-0.0568892695009708,0.0599826388061047,32.8464584350586,27.4759292602539,404.787628173828,16.6800708770752 -InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.170826256275177,275.410766601562,0.148996785283089,0.365488320589066,-0.0429016835987568,0.0231552235782146,17.4419441223145,54.4178237915039,656.293640136719,34.1001739501953 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.931480646133423,159.02067565918,0.177267998456955,0.936573028564453,-0.03878990188241,0.0306322816759348,19.2443828582764,46.0374450683594,548.657287597656,29.7985534667969 -InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,2.17797565460205,78.7788696289062,0.127917096018791,1.67523467540741,-0.0136195411905646,0.0320309400558472,11.1405239105225,23.841516494751,347.805114746094,13.118483543396 -InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,2.45272278785706,220.233673095703,0.128920406103134,0.462198495864868,-0.0571286492049694,0.030706349760294,19.5734405517578,51.893482208252,553.421142578125,33.0725173950195 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.2996845245361,357.660827636719,0.221260190010071,6.55404186248779,-0.110433012247086,0.0350800938904285,16.3218860626221,22.9287929534912,407.231567382812,3.19320702552795 -InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,1.28610420227051,303.961212158203,0.201191753149033,0.41759580373764,-0.0416968651115894,0.0333614870905876,28.1349086761475,57.6602401733398,796.462097167969,32.0377616882324 -InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.124088644981384,228.986312866211,0.168674886226654,0.73203444480896,-0.0221900418400764,0.0257271453738213,20.2891960144043,46.626651763916,757.45556640625,27.8113460540771 -InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,4.05828523635864,216.365188598633,0.111945398151875,0.292204141616821,-0.0564231127500534,0.0387947931885719,26.6829948425293,58.1174468994141,602.170776367188,33.1565551757812 -InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.452445924282074,143.904937744141,0.158021047711372,0.0,-0.0388475880026817,0.0312836058437824,16.5305137634277,45.9534454345703,498.249145507812,29.3245544433594 -InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,3.19500374794006,268.078216552734,0.310289740562439,0.410240143537521,-0.0862441509962082,0.0215299520641565,9.2146463394165,29.0055503845215,369.227935791016,25.2584495544434 -InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,2.87161159515381,396.171264648438,0.129923895001411,0.24515588581562,-0.0771216601133347,0.0347566939890385,26.7665424346924,59.1452751159668,608.673278808594,27.170726776123 -InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,4.37123918533325,296.560821533203,0.163991138339043,0.76328045129776,-0.0781429186463356,0.0335932299494743,20.0227336883545,41.6143074035645,467.411712646484,22.2476902008057 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,1.54514157772064,149.520294189453,0.195726349949837,0.64693409204483,-0.0256520416587591,0.0265853386372328,17.8330497741699,46.2586517333984,619.884643554688,37.6853485107422 -InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.61868691444397,282.229888916016,0.46095198392868,0.556079387664795,-0.0383765548467636,0.0174320861697197,8.71276569366455,48.5675163269043,498.605621337891,21.2124843597412 -InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,2.22977805137634,158.321594238281,0.125902980566025,0.0,-0.0196132007986307,0.0285687632858753,13.7924365997314,37.8338966369629,477.483276367188,24.6541042327881 -InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,,,,,,35.3923072814941,,19.7276916503906 -InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,5.19253063201904,348.625122070312,0.129117384552956,0.511631548404694,-0.0610883720219135,0.0244822017848492,18.7162494659424,55.7060317993164,612.095581054688,35.2959671020508 -InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,1.28687250614166,31.8446235656738,0.0588592812418938,1.19141042232513,-0.00658921478316188,0.0315155833959579,13.5439434051514,36.6558609008789,423.068176269531,25.8241405487061 -InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.03409314155579,315.905792236328,0.189310237765312,0.428655713796616,-0.0462641939520836,0.0306030232459307,21.2604541778564,49.0946884155273,638.149230957031,22.9453125 -InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.83112192153931,131.679885864258,0.279719978570938,0.616372108459473,-0.0622358582913876,0.0427327752113342,23.0282287597656,29.4303092956543,403.873596191406,31.2716903686523 -InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,2.8687105178833,120.077880859375,0.136126726865768,0.560811281204224,-0.0530263409018517,0.0367705784738064,22.083963394165,51.9745826721191,484.661193847656,36.7634162902832 -InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,1.212935090065,194.957046508789,0.171487107872963,0.706488013267517,-0.0448131076991558,0.0324568375945091,22.6515102386475,51.8490333557129,622.066772460938,30.0689678192139 -InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.972162246704102,265.395904541016,0.183580607175827,0.0,-0.0564489923417568,0.0289806798100471,20.4303932189941,52.7548599243164,638.059631347656,33.4991416931152 -InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,1.15501606464386,419.903961181641,0.108797632157803,0.246350795030594,-0.0690590739250183,0.0302953235805035,23.8539257049561,50.6938934326172,649.4609375,32.7041053771973 -InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.879494607448578,193.507797241211,0.100263960659504,0.0378379970788956,-0.0594207607209682,0.0445933267474174,29.7380962371826,50.521068572998,569.866333007812,36.6569328308105 -InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,5.74869394302368,132.978775024414,0.125547036528587,1.36090517044067,-0.0286325681954622,0.0489155240356922,22.0488224029541,32.655101776123,428.221923828125,15.3048982620239 -InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.883662939071655,302.485321044922,0.244504541158676,8.74277782440186,-0.0623806342482567,0.0489779785275459,33.7077445983887,49.0152740478516,616.133605957031,26.2247257232666 -InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,1.01462304592133,372.034362792969,0.241636574268341,0.0455948673188686,-0.0705605894327164,0.0263439100235701,17.744234085083,41.8937225341797,648.311096191406,21.142276763916 -InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,8.08149147033691,341.39794921875,0.193657428026199,3.50190234184265,-0.116360269486904,0.0481148175895214,24.0704441070557,25.0331726074219,334.178314208984,9.82682800292969 -InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.74455499649048,174.945663452148,0.155998602509499,0.853634595870972,-0.160109475255013,0.0824195444583893,30.1651840209961,20.7063446044922,80.4980773925781,11.6196556091309 -InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,9.06048107147217,163.658279418945,0.265142470598221,0.692084968090057,-0.0887858048081398,0.0512460544705391,17.6015510559082,19.6915512084961,230.182464599609,7.95044898986816 -InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0309752486646175,403.354400634766,0.270110368728638,3.49977803230286,-0.0537959635257721,0.0237294901162386,19.9813785552979,43.4876861572266,828.914794921875,25.5923118591309 -InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.91579008102417,281.548492431641,0.156022682785988,0.736005425453186,-0.126973047852516,0.0473414324223995,21.0510139465332,25.176965713501,310.740356445312,11.0430345535278 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,10.5873470306396,145.079010009766,0.210716232657433,6.22306823730469,-0.0503852292895317,0.0469078682363033,16.3944835662842,17.8407573699951,328.88720703125,6.31924200057983 -InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,20.0239715576172,351.531951904297,0.5,1.13215148448944,-0.0322531089186668,0.00457050278782845,1.72051680088043,24.9200000762939,376.439270019531,14.3599996566772 -InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,6.07176446914673,199.45979309082,0.225141242146492,1.01957595348358,-0.0454046837985516,0.031925193965435,17.8706302642822,32.8611030578613,497.453552246094,20.094898223877 -InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,2.08769941329956,250.278884887695,0.0630701333284378,0.618091583251953,-0.098344512283802,0.0593861788511276,40.5066528320312,62.6722373962402,405.198699951172,29.337760925293 -InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,14.2235507965088,,18.0064487457275 -InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.57217025756836,106.879135131836,0.309442311525345,1.05100667476654,-0.024080241099,0.0235665868967772,11.7311849594116,33.3110656738281,468.024658203125,25.9889335632324 -InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,366.129180908203,0.277267694473267,0.0,-0.0682582855224609,0.0120514631271362,7.28820514678955,41.7276878356934,604.756896972656,25.5923118591309 -InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,8.95417976379395,358.703918457031,0.265073329210281,0.0,-0.068982906639576,0.0227996148169041,12.6075849533081,41.5411376953125,552.973571777344,11.9388628005981 -InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,6.32747364044189,168.982543945312,0.231139644980431,0.0464733839035034,-0.0572051666676998,0.0329512134194374,14.2158765792847,33.1075172424316,396.866516113281,23.1924839019775 -InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,1.79328739643097,235.332946777344,0.15588952600956,3.31410026550293,-0.0340267680585384,0.0368028022348881,27.8360958099365,60.2226181030273,674.808959960938,33.2133827209473 -InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.81702184677124,137.135818481445,0.1807641685009,1.28476238250732,-0.0519423112273216,0.0590966306626797,25.8400268554688,28.0787239074707,342.145874023438,16.58127784729 -InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,3.39405536651611,261.799499511719,0.116432093083858,0.0468201227486134,-0.0769556015729904,0.0496901385486126,32.9964714050293,45.5766868591309,537.757995605469,30.9233112335205 -InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,11.1642303466797,148.564193725586,0.248006895184517,1.87187576293945,-0.0557155348360538,0.0507472418248653,23.6297302246094,28.0075168609619,341.275787353516,15.9924840927124 -InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,20.8091773986816,293.903137207031,1.0,74.8477935791016,-0.0779095143079758,0.0846370607614517,31.2099933624268,8.85700035095215,293.903137207031,2.46300005912781 -InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,4.196861743927,207.619476318359,0.283025085926056,0.0,-0.0656279698014259,0.0352168083190918,16.070837020874,29.607723236084,404.989471435547,18.9342765808105 -InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,1.75350749492645,429.574981689453,0.0456887483596802,0.0847741216421127,-0.0436858087778091,0.0308919567614794,42.282054901123,143.717102050781,1208.01013183594,98.8289031982422 -InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,142.140914916992,0.316086024045944,0.208951771259308,-0.0325372107326984,0.0211003515869379,10.2956190109253,37.7830657958984,448.828369140625,31.1249332427979 -InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,2.0186870098114,234.282409667969,0.323438435792923,0.854422986507416,-0.081418976187706,0.042048204690218,21.355993270874,32.7059288024902,409.019073486328,18.4900703430176 -InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,14.2569341659546,164.433654785156,0.317948848009109,1.17936134338379,-0.076339952647686,0.0355345271527767,15.8745460510254,23.7439308166504,313.399597167969,22.6060695648193 -InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,5.84974384307861,398.210845947266,0.214147239923477,0.0,-0.110926225781441,0.0356097482144833,20.3708152770996,38.2685508728027,447.536010742188,15.8114490509033 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,8.26374530792236,167.915481567383,0.230691328644753,1.39294683933258,-0.0475972145795822,0.0443222634494305,20.0837898254395,31.1587238311768,377.162322998047,15.2612771987915 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,24.1033954620361,157.900466918945,0.187653392553329,0.920625567436218,-0.045137207955122,0.0305504221469164,9.35999393463135,16.0739650726318,306.378540039062,5.88603496551514 -InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,6.73828983306885,102.284248352051,0.13934063911438,0.578433930873871,-0.0482879355549812,0.035829097032547,21.1422004699707,71.3177185058594,471.961395263672,44.686279296875 -InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.856759965419769,270.314453125,0.167861729860306,0.348415642976761,-0.0362206995487213,0.040039524435997,31.6880264282227,56.7974472045898,743.87548828125,33.1565551757812 -InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,5.26598405838013,216.026916503906,0.221727967262268,0.236149340867996,-0.0947086960077286,0.0294001530855894,11.4749040603638,25.7523441314697,316.311553955078,22.27565574646 -InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,3.46766567230225,166.646362304688,0.127113193273544,0.383763670921326,-0.0469128303229809,0.0504667982459068,31.8471565246582,44.7818603515625,494.119415283203,29.0601406097412 -InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0598875097930431,366.066619873047,0.262456744909286,0.0,-0.0703993812203407,0.0178664419800043,12.4009628295898,40.1473083496094,693.739074707031,22.7326908111572 -InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.30048847198486,200.549362182617,0.19353649020195,3.18109774589539,-0.0292803253978491,0.0265119764953852,12.2177066802979,25.6083087921143,443.224731445312,13.5516910552979 -InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,17.797924041748,267.172241210938,1.0,74.8477935791016,-0.0823099166154861,0.101006329059601,34.5461845397949,7.23400020599365,267.172241210938,3.24600005149841 -InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,2.97699022293091,258.932189941406,0.139135599136353,3.33343553543091,-0.0682036057114601,0.0437835715711117,23.5567836761475,45.2835159301758,446.32958984375,16.5984840393066 -InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,2.34448671340942,170.112213134766,0.20617114007473,0.226933151483536,-0.0495564676821232,0.029144711792469,13.5780477523804,35.3391036987305,421.011016845703,19.2588977813721 -InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,3.6835412979126,200.492752075195,0.130930811166763,0.514699637889862,-0.065011665225029,0.0367202050983906,22.5683650970459,54.372444152832,443.274291992188,33.1095542907715 -InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,1.28040814399719,163.581024169922,0.0632284507155418,0.0,-0.0185351558029652,0.0374902412295341,21.8473720550537,44.1222724914551,576.033020019531,22.3177261352539 -InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,6.12894487380981,163.471038818359,0.165758773684502,1.30322241783142,-0.0990885570645332,0.055537436157465,24.5162143707275,29.6115169525146,247.830749511719,15.9924840927124 -InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,1.81247532367706,152.662887573242,0.235523015260696,0.0518982671201229,-0.0369606614112854,0.0353948026895523,16.896785736084,32.3879318237305,460.442993164062,24.2760696411133 -InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,1.88492965698242,385.607818603516,0.188470810651779,0.0,-0.0652023181319237,0.0405466519296169,34.46044921875,44.9873085021973,734.510498046875,26.2666912078857 -InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,3.58538246154785,302.938690185547,0.179058328270912,0.0,-0.113694712519646,0.0209978632628918,9.99852657318115,33.5287590026855,371.3095703125,13.9872417449951 -InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,6.09975242614746,154.680130004883,0.172405213117599,3.76437497138977,-0.0856469348073006,0.0612940154969692,24.8012084960938,24.1187229156494,272.875030517578,11.3652772903442 -InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,10.9138832092285,178.117614746094,0.0859557464718819,0.259506464004517,-0.0432479381561279,0.0405063517391682,20.7232437133789,37.3391036987305,472.930480957031,19.1368980407715 -InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,6.74967956542969,163.664245605469,0.176108047366142,1.12982559204102,-0.0488567389547825,0.0352829918265343,13.3535814285278,21.4583435058594,362.242492675781,9.34165573120117 -InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.229527071118355,298.213623046875,0.20893207192421,7.28026008605957,-0.0523427128791809,0.0373838320374489,25.5988826751709,47.0398941040039,570.152648925781,31.8441047668457 -InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.4241600036621,127.529983520508,0.268591731786728,1.97656238079071,-0.0693026557564735,0.0597669295966625,22.4741516113281,21.8203449249268,252.76383972168,11.6196556091309 -InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.297440379858017,103.537811279297,0.162064149975777,0.122320771217346,-0.0212234519422054,0.0301461834460497,17.5442810058594,53.2410316467285,547.747497558594,39.9429664611816 -InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,1.17440974712372,179.39729309082,0.237855464220047,0.628339648246765,-0.0264429003000259,0.0292370952665806,17.2009620666504,37.3662757873535,528.51123046875,29.151725769043 -InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,1.75928473472595,110.510429382324,0.0881723538041115,0.32997527718544,-0.0436178669333458,0.0405252613127232,31.3293647766113,77.724479675293,632.95458984375,55.077522277832 -InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.788267910480499,100.810577392578,0.249167785048485,1.72391796112061,-0.0415638014674187,0.0398456417024136,12.8578367233276,19.0383434295654,303.873687744141,12.641655921936 -InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.07546234130859,141.074569702148,0.157146871089935,0.0,-0.0637932419776917,0.0276097506284714,11.2125520706177,34.0294799804688,347.181884765625,23.4725189208984 -InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,2.00220370292664,413.04296875,0.127829790115356,0.0482408925890923,-0.0651629790663719,0.0254929643124342,19.958812713623,67.0950698852539,694.882080078125,31.3809337615967 -InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,4.93431997299194,245.414886474609,0.138632729649544,0.130794361233711,-0.0623396150767803,0.0442950055003166,23.1002807617188,31.7919292449951,468.848846435547,16.5680694580078 -InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,4.08767938613892,454.835601806641,0.136416077613831,0.0,-0.145723819732666,0.00104403891600668,0.488423556089401,42.2467918395996,467.821228027344,5.71320676803589 -InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,1.51533734798431,131.561538696289,0.154849767684937,0.204729929566383,-0.0244569387286901,0.0410863868892193,25.3951244354248,46.6918601989746,584.4638671875,35.9321403503418 -InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,13.6783752441406,341.157989501953,0.15365169942379,7.31585836410522,-0.122119456529617,0.0401128008961678,18.8657550811768,25.0,360.548370361328,3.0 -InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,7.0466775894165,122.293502807617,0.251579195261002,3.87679505348206,-0.0381898209452629,0.0427915304899216,24.2165222167969,34.546272277832,473.049530029297,25.1937255859375 -InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.31597495079041,313.702239990234,0.0885452032089233,1.89807832241058,-0.0511474795639515,0.0380886495113373,26.4716415405273,50.6230659484863,570.80810546875,39.6369323730469 -InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,7.75243949890137,414.959869384766,0.191200703382492,0.0,-0.113940268754959,0.0123454835265875,6.60647535324097,39.0407562255859,535.132995605469,9.9192419052124 -InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,7.23301219940186,282.149597167969,0.277622014284134,0.0,-0.0834852606058121,0.0296505428850651,13.3750867843628,30.6511726379395,361.748901367188,11.8088283538818 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,33.9597854614258,57.0402870178223,0.298523545265198,9.5947027206421,-0.0461372919380665,0.0331833213567734,11.0817213058472,18.0299301147461,283.518493652344,11.8900699615479 -InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,3.56354236602783,249.424591064453,0.134508371353149,2.31204175949097,-0.0715325400233269,0.0433873496949673,23.4659957885742,43.660514831543,405.868927001953,17.3814830780029 -InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,1.58889973163605,331.737518310547,0.155044466257095,0.234045073390007,-0.0644468888640404,0.028325917199254,20.0598793029785,49.8462753295898,635.480590820312,28.4317264556885 -InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,2.26870441436768,230.622146606445,0.114425502717495,0.302276343107224,-0.0594182200729847,0.0463807173073292,32.8419456481934,57.3654823303223,567.856140136719,30.506519317627 -InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,4.34139633178711,253.107055664062,0.125223264098167,0.99450010061264,-0.0540626049041748,0.0360326878726482,23.7528057098389,48.8646545410156,602.573425292969,25.7773475646973 -InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,8.03952217102051,287.660888671875,0.213192000985146,0.563186466693878,-0.135165497660637,0.0382101833820343,14.7723150253296,22.9043788909912,251.896408081055,6.15762090682983 -InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,7.10078382492065,247.001556396484,0.273214757442474,0.0,-0.0741921439766884,0.0254921074956656,11.8965139389038,33.3183441162109,385.591857910156,16.1816558837891 -InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,8.10244178771973,228.13037109375,0.147323623299599,3.6273787021637,-0.0405887588858604,0.0305920857936144,21.6710815429688,57.234203338623,616.432678222656,30.6097965240479 -InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,1.69652652740479,350.771118164062,0.0862621292471886,2.57810664176941,-0.0607926100492477,0.0437901355326176,32.5815658569336,64.6894836425781,634.589172363281,25.6525192260742 -InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.20568823814392,205.563568115234,0.125015407800674,1.6206396818161,-0.0518882498145103,0.037544060498476,21.981502532959,47.1046524047852,533.185119628906,25.7773475646973 -InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,15.9380483627319,168.435424804688,0.26457804441452,8.19421195983887,-0.0551155433058739,0.0364585630595684,15.9039697647095,29.2503089904785,368.625732421875,14.6316909790039 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,1.80273354053497,179.452865600586,0.203545659780502,0.422481626272202,-0.0474175289273262,0.0308032277971506,16.1965503692627,33.6631011962891,449.411285400391,21.0528984069824 -InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,6.25313234329224,137.338684082031,0.125547036528587,1.21370530128479,-0.0298476610332727,0.0477054342627525,21.6726245880127,32.655101776123,430.208892822266,15.3048982620239 -InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,76.2043075561523,0.10148011893034,0.229781717061996,-0.0342757999897003,0.0307166446000338,9.40602111816406,20.7483081817627,306.219024658203,17.2716903686523 -InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.86600637435913,234.475357055664,0.236988395452499,1.19992744922638,-0.083681009709835,0.0326155163347721,14.9305000305176,26.4271373748779,354.932556152344,13.1328630447388 -InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.02652072906494,139.958038330078,0.202323764562607,2.51330971717834,-0.0386132784187794,0.0411702692508698,21.439624786377,34.6278953552246,441.757781982422,21.5501041412354 -InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,4.68898677825928,170.206146240234,0.17748561501503,0.435371309518814,-0.0266057513654232,0.0374608933925629,19.8723773956299,41.3974800109863,506.544799804688,21.522518157959 -InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,8.14429187774658,87.630241394043,0.160715565085411,2.53141450881958,-0.0283417943865061,0.0407144278287888,14.4093790054321,25.6083087921143,335.564483642578,13.5516910552979 -InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.945793151855469,153.738693237305,0.144716680049896,0.791899085044861,-0.0183100271970034,0.0320370905101299,25.7853565216064,84.169303894043,769.399169921875,48.7886924743652 -InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,9.42157745361328,211.619384765625,0.262807488441467,0.317043483257294,-0.0920296683907509,0.0505977310240269,19.2591991424561,22.059965133667,307.429534912109,13.262035369873 -InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,5.01209449768066,223.525787353516,0.234850436449051,0.0443143770098686,-0.0927977934479713,0.0407676510512829,17.1689777374268,24.8467578887939,318.715301513672,10.2732419967651 -InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,1.44598340988159,267.499481201172,0.108553983271122,0.204832583665848,-0.0460386388003826,0.022422393783927,17.2646751403809,54.3294105529785,703.533447265625,34.9685897827148 -InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,12.5128297805786,149.526596069336,0.232274770736694,9.70642566680908,-0.097339704632759,0.079033724963665,24.0665340423584,13.5111722946167,169.108489990234,5.69282817840576 -InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,4.13829708099365,121.205932617188,0.0838930830359459,0.50128161907196,-0.0178477670997381,0.0287140067666769,15.3276348114014,38.5442733764648,514.648315429688,22.9137268066406 -InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,2.13588905334473,598.790588378906,0.226624891161919,2.98623275756836,-0.0834529623389244,0.0305698867887259,23.7492122650146,61.2017593383789,641.018859863281,15.6762418746948 -InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.724711000919342,265.269165039062,0.227331206202507,0.0,-0.0818629041314125,0.0295598730444908,15.2709550857544,37.7413101196289,470.533996582031,21.1786918640137 -InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.417627543210983,204.32844543457,0.109845764935017,0.0,-0.0473730750381947,0.0378420315682888,23.5484390258789,49.6666526794434,575.119812011719,29.6093463897705 -InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,2.87931680679321,289.327606201172,0.1844652146101,1.63013219833374,-0.0545696094632149,0.03490986302495,22.0638198852539,47.3546867370605,564.323669433594,21.2053127288818 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.08398747444153,129.692901611328,0.162676706910133,0.0,-0.0438581667840481,0.0324421711266041,15.6535320281982,42.8598594665527,449.099975585938,27.1381397247314 -InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,8.10509586334229,283.362060546875,0.193198636174202,0.401005208492279,-0.0681082233786583,0.0215638130903244,12.3556623458862,37.2787246704102,504.517120361328,16.7612762451172 -InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,9.16438579559326,362.204498291016,0.199757322669029,0.0,-0.115209124982357,0.00980286672711372,4.36723327636719,36.1939659118652,445.505706787109,8.40603542327881 -InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,2.80358290672302,245.03532409668,0.225037544965744,0.891718029975891,-0.0908632352948189,0.033769465982914,14.3365049362183,27.9403438568115,325.53857421875,12.4596557617188 -InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,5.62297487258911,179.110443115234,0.159442588686943,6.20433902740479,-0.0789437517523766,0.0780064687132835,29.4218597412109,17.7207584381104,328.575531005859,11.1192417144775 -InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,1.3919517993927,258.063934326172,0.0382386595010757,0.0,-0.0524699240922928,0.0371433310210705,45.674144744873,153.224227905273,1025.94714355469,110.647766113281 -InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.606540381908417,267.711395263672,0.188497796654701,1.7724723815918,-0.0551225990056992,0.0301886163651943,20.2959976196289,38.5234794616699,551.931823730469,25.6525192260742 -InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,6.67143487930298,192.564804077148,0.114171490073204,2.31354784965515,-0.0889873951673508,0.0520060025155544,25.6650390625,28.6815166473389,339.524169921875,15.7584838867188 -InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,1.13615274429321,424.029022216797,0.0630519837141037,0.0475895963609219,-0.0256081614643335,0.0280429646372795,40.1207580566406,129.580307006836,1358.22436523438,94.9256973266602 -InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,2.28091812133789,303.492645263672,0.147920623421669,0.223291411995888,-0.0587917156517506,0.0277524273842573,20.3358783721924,57.5622406005859,606.229248046875,30.5937614440918 -InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,22.1549987792969,224.33088684082,0.243153855204582,11.2102975845337,-0.0916819721460342,0.0370176769793034,13.2211790084839,19.7803783416748,301.493438720703,4.77962112426758 -InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,7.17784786224365,322.319641113281,0.212239563465118,1.79548025131226,-0.0904726684093475,0.0173330344259739,8.3550033569336,39.5343437194824,473.568084716797,11.2656564712524 -InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,14.0778064727783,241.173049926758,0.261026412248611,1.86342692375183,-0.0628664791584015,0.027172988280654,11.6038160324097,30.4027576446533,331.488800048828,14.7172422409058 -InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,33.1826782226562,249.735076904297,0.706184029579163,15.0129699707031,-0.0876482874155045,0.0254023838788271,7.66726541519165,10.7067928314209,280.573211669922,4.09320688247681 -InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,2.44381356239319,131.012817382812,0.120288386940956,0.0453948900103569,-0.0444641523063183,0.0348130762577057,16.2735958099365,32.4286880493164,421.746215820312,22.5313129425049 -InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,4.75218439102173,254.33561706543,0.190260201692581,0.0,-0.0546270348131657,0.0333612933754921,20.1120853424072,46.3058967590332,564.040222167969,21.490104675293 -InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,9.243408203125,357.579376220703,0.181461408734322,1.94599032402039,-0.109682410955429,0.0211611445993185,10.9758558273315,40.3363456726074,476.230255126953,13.1816558837891 -InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,76.2043075561523,0.10148011893034,0.229781717061996,-0.0342757999897003,0.0307166446000338,9.40602111816406,20.7483081817627,306.219024658203,17.2716903686523 -InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,9.40595722198486,90.8003463745117,0.320891827344894,1.51374220848083,-0.0257664564996958,0.0262020956724882,11.7074432373047,31.977481842041,411.70751953125,23.8025188446045 -InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.340680360794067,159.731658935547,0.113800436258316,0.0,-0.0447499640285969,0.0334876999258995,20.4407291412354,55.7582054138184,538.365478515625,37.3157958984375 -InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.060725849121809,367.260772705078,0.101528771221638,0.0383153147995472,-0.0386298447847366,0.0241178348660469,22.2719058990479,55.8426170349121,878.664794921875,34.2953834533691 -InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.517935812473297,353.9404296875,0.170791789889336,7.64058876037598,-0.0470914244651794,0.0434622019529343,39.8476676940918,56.8846168518066,818.074340820312,38.5493812561035 -InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,1.37997889518738,190.372406005859,0.180602863430977,1.53352344036102,-0.0489029176533222,0.0311405248939991,19.3918113708496,48.0286865234375,536.1962890625,32.8733139038086 -InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.88998955488205,317.415130615234,0.149669989943504,0.621313333511353,-0.0386115871369839,0.0364940911531448,32.3836288452148,50.3054809570312,816.410583496094,28.2865180969238 -InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.573622345924377,156.518981933594,0.0564989633858204,0.216227993369102,-0.0186316519975662,0.0338208898901939,17.9545783996582,48.3558616638184,527.367614746094,28.1041393280029 -InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.345079898834229,167.853103637695,0.137307420372963,1.39475691318512,-0.0223598163574934,0.0347765237092972,28.3122386932373,75.2233734130859,757.594360351562,41.0926246643066 -InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,4.11167001724243,107.958587646484,0.245280534029007,0.378338575363159,-0.0279232300817966,0.034048356115818,17.0462017059326,39.4378967285156,469.998962402344,30.7661056518555 -InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,13.0711717605591,,7.24682807922363 -InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,9.7627820968628,389.621551513672,0.166993767023087,0.0,-0.11839547008276,0.0200927834957838,10.9666042327881,36.995964050293,509.17431640625,10.3220348358154 -InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,23.6437492370605,78.5354080200195,0.261582762002945,0.592302620410919,-0.0435831397771835,0.0240518618375063,8.52660369873047,25.9771022796631,306.636138916016,16.2628974914551 -InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,8.5169677734375,128.808685302734,0.156082570552826,4.9583158493042,-0.0530343540012836,0.0497777834534645,20.1349487304688,20.2231369018555,345.283874511719,11.0948629379272 -InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,2.86420893669128,125.24063873291,0.224417462944984,0.098902240395546,-0.048040609806776,0.0341298691928387,17.0439052581787,39.8202743530273,442.469604492188,35.5477256774902 -InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.412397265434265,350.578735351562,0.0857325345277786,0.0344750955700874,-0.0422978661954403,0.0324385203421116,33.8770751953125,111.224098205566,988.592163085938,65.89990234375 -InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,5.29717922210693,131.873550415039,0.176452904939651,0.499428510665894,-0.111984513700008,0.0563384890556335,20.1927909851074,24.7395153045654,174.241180419922,21.8544845581055 -InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,,,,,,40.3363456726074,,13.1816558837891 -InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,13.4971761703491,122.132919311523,0.257407873868942,9.8455991744995,-0.0592716932296753,0.0592272914946079,20.5813751220703,22.4095516204834,253.378540039062,8.97244930267334 -InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.803051710128784,307.202819824219,0.200254559516907,1.54294526576996,-0.023797731846571,0.0243449900299311,25.2935981750488,64.0433731079102,992.922729492188,46.012622833252 -InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.92896717786789,111.544937133789,0.07382932305336,0.445791870355606,-0.0367720648646355,0.0408303737640381,29.1183090209961,57.4537887573242,639.535217285156,42.3762092590332 -InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,1.26657795906067,248.89567565918,0.174209371209145,0.684831202030182,-0.041183065623045,0.0280134323984385,23.3056507110596,53.1826171875,756.646423339844,32.2553825378418 -InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,2.33061838150024,372.620178222656,0.125199198722839,0.0,-0.0900178477168083,0.0415993072092533,24.7024974822998,46.019100189209,478.818756103516,24.424898147583 -InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.992545127868652,196.381301879883,0.13701120018959,0.110190942883492,-0.0389735735952854,0.0309489723294973,20.9480991363525,57.2810325622559,573.89404296875,43.5449676513672 -InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,28.8183193206787,168.416564941406,0.589040040969849,6.31685972213745,-0.0700332075357437,0.0225697066634893,5.55749034881592,9.21358585357666,246.236724853516,3.0264139175415 -InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,3.32436585426331,497.092102050781,0.126115366816521,1.06689655780792,-0.14738929271698,0.00380419427528977,1.92321717739105,43.7599983215332,497.092102050781,5.03999996185303 -InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,11.8376083374023,128.736831665039,0.235120132565498,0.414475917816162,-0.0268012192100286,0.022410849109292,14.8724060058594,52.2554092407227,619.599853515625,37.95458984375 -InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.16487693786621,76.9657211303711,0.403482526540756,3.40064716339111,-0.0481879077851772,0.0376976169645786,11.2850437164307,15.7383441925049,246.701049804688,11.6196556091309 -InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,17.9701633453369,61.6852226257324,0.266700953245163,9.1331558227539,-0.100144445896149,0.0824661552906036,19.9823989868164,9.12475776672363,119.125793457031,6.559241771698 -InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,4.22754383087158,222.569519042969,0.147938370704651,0.530380725860596,-0.0652131289243698,0.0358472764492035,20.3557205200195,46.9614791870117,440.031890869141,23.8005199432373 -InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.33586573600769,93.7435531616211,0.176959216594696,0.267126172780991,-0.0363021269440651,0.0331230945885181,15.9063634872437,41.7934455871582,409.024871826172,32.5665550231934 -InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,1.76960146427155,438.544250488281,0.164221227169037,0.0,-0.0899378582835197,0.0258236266672611,19.4236621856689,50.9133071899414,647.897033691406,27.1606903076172 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,2.42453169822693,125.655662536621,0.197957754135132,1.63730764389038,-0.0383977703750134,0.0471419356763363,22.9788379669189,32.8678932189941,400.571563720703,21.5501041412354 -InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,6.45317792892456,274.842590332031,0.208745092153549,0.196942552924156,-0.0622956082224846,0.0381865352392197,21.6393203735352,38.3207244873047,476.904998779297,15.3192768096924 -InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,22.741491317749,180.852142333984,0.369782209396362,23.7234706878662,-0.125689312815666,0.0917179360985756,31.7614822387695,9.3043794631958,130.795501708984,4.65762090682983 -InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,1.7561993598938,404.570983886719,0.119678124785423,1.24202620983124,-0.106472104787827,0.0489423125982285,31.5736179351807,39.0327568054199,365.835235595703,14.8512420654297 -InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,10.2970333099365,161.503646850586,0.240680664777756,4.6549859046936,-0.151572048664093,0.0798655077815056,24.4632205963135,12.91517162323,53.264720916748,6.28882789611816 -InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,1.0635621547699,268.412231445312,0.183580607175827,0.0,-0.0562338344752789,0.0288243778049946,20.5760631561279,52.7548599243164,646.868103027344,33.4991416931152 -InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,2.03615951538086,167.690399169922,0.0996808037161827,1.37159931659698,-0.0262510869652033,0.0455166213214397,29.5484962463379,58.1074104309082,604.814697265625,33.4125900268555 -InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,2.78871560096741,485.830413818359,0.0808632895350456,0.0162585284560919,-0.0874813571572304,0.0576530136168003,58.9835510253906,78.2738571166992,737.490234375,37.4561386108398 -InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,5.63009309768677,139.562057495117,0.164570897817612,0.0621063932776451,-0.114034235477448,0.0543238446116447,18.8993129730225,24.7579307556152,160.579986572266,14.7640695571899 -InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,6.89941644668579,162.061141967773,0.120208777487278,1.92796659469604,-0.0368110164999962,0.0403988808393478,24.8734683990479,50.1534461975098,551.850280761719,27.2865543365479 -InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,1.51898896694183,242.34880065918,0.144389986991882,1.89808392524719,-0.0457293167710304,0.0484006293118,34.3701095581055,46.8970680236816,580.143371582031,27.8389339447021 -InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,2.61941814422607,174.480850219727,0.170403689146042,0.444794207811356,-0.0484498292207718,0.0331849381327629,20.0322875976562,46.1018600463867,511.845520019531,27.676139831543 -InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,1.98900020122528,315.736328125,0.133031189441681,2.28009009361267,-0.0720711424946785,0.0502589195966721,41.6482467651367,53.0148582458496,702.403991699219,38.4851417541504 -InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,5.76927471160889,182.195724487305,0.110492341220379,0.521225273609161,-0.0697576403617859,0.031277421861887,12.3514471054077,25.3783435821533,363.686920166016,13.4176559448242 -InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,5.67946147918701,325.571014404297,0.202693626284599,1.64460575580597,-0.068029947578907,0.0434548482298851,26.1430892944336,32.4251365661621,509.637786865234,13.9148626327515 -InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,6.34087181091309,222.413436889648,0.0737694799900055,1.14072048664093,-0.0530480183660984,0.0351613461971283,19.0418434143066,40.0035171508789,504.684875488281,17.1944847106934 -InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,4.67647123336792,407.873504638672,0.145342662930489,3.44677734375,-0.104359924793243,0.0282455049455166,15.7655515670776,41.5647583007812,482.845916748047,9.07924175262451 -InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,113.09733581543,113.09733581543,0.62640368938446,53.2121543884277,-0.0944252014160156,0.0820948407053947,26.1725597381592,3.52679300308228,205.711486816406,1.7532069683075 -InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,1.97159171104431,90.2978668212891,0.218497395515442,0.0,-0.0212591700255871,0.0249024610966444,11.9684324264526,37.5894813537598,473.606658935547,31.0365180969238 -InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,396.369140625,0.266108602285385,0.0,-0.0590446405112743,0.0123263522982597,9.15897750854492,40.394100189209,743.040344238281,23.4058971405029 -InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,3.90655112266541,124.332916259766,0.352215349674225,0.776118040084839,-0.0519219301640987,0.0432414896786213,14.7406358718872,18.0883445739746,280.566314697266,18.4396553039551 -InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,6.71941423416138,134.96809387207,0.126693531870842,5.16541385650635,-0.0741331204771996,0.069802038371563,27.910623550415,23.8279304504395,288.818298339844,14.2320699691772 -InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,2.28558039665222,224.378204345703,0.182991549372673,0.0403227843344212,-0.0359769985079765,0.0253615416586399,16.4456634521484,46.1426887512207,630.34375,30.3633117675781 -InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,7.01418876647949,318.903228759766,0.138943001627922,3.21600365638733,-0.110698878765106,0.0470929481089115,25.7993927001953,36.9111709594727,320.409301757812,12.1688280105591 -InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,7.51800012588501,,14.0319995880127 -InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,23.3161602020264,187.56462097168,0.35981348156929,15.5693912506104,-0.0538887605071068,0.0502211637794971,19.5171604156494,15.3627576828003,306.195068359375,6.559241771698 -InChI%3D1S%2FCBrN%2Fc2-1-3,62.8809394836426,62.8809394836426,0.996429562568665,70.6321716308594,-0.0662634149193764,0.0747877284884453,17.0829563140869,5.90999984741211,94.6530456542969,1.95000004768372 -InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,1.49464344978333,436.163757324219,0.164221227169037,0.0,-0.0899849906563759,0.0267442893236876,20.2470722198486,50.9133071899414,642.308349609375,27.1606903076172 -InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.17072993516922,249.903472900391,0.0975745990872383,0.66281533241272,-0.0275509748607874,0.040103305131197,30.6438446044922,51.3750686645508,719.861877441406,27.8389339447021 -InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.987390518188477,253.402313232422,0.161237567663193,0.212969571352005,-0.0341198518872261,0.0321860499680042,23.4029064178467,49.9838600158691,674.825134277344,27.6121406555176 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.89191961288452,94.094367980957,0.140554934740067,2.51236534118652,-0.0168563015758991,0.0316581353545189,10.5509586334229,20.7479305267334,333.277954101562,10.9320697784424 -InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,5.00633859634399,157.647720336914,0.142104625701904,0.107255972921848,-0.0748053044080734,0.0462509281933308,25.56982421875,53.0266189575195,364.523773193359,31.2973823547363 -InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,1.43349087238312,180.717239379883,0.0738453194499016,0.597901165485382,-0.0157543588429689,0.0309761017560959,21.9612007141113,52.0762405395508,691.536560058594,29.7637615203857 -InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,1.29924297332764,320.814300537109,0.128960177302361,0.09733497351408,-0.0871819332242012,0.0296596921980381,18.6938667297363,48.8056869506836,533.655822753906,29.0723114013672 -InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.25689759850502,244.772064208984,0.123581647872925,0.532447218894958,-0.0263761915266514,0.0356637351214886,31.4497127532959,69.418586730957,829.25146484375,41.9154167175293 -InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.8812255859375,250.638473510742,0.280305474996567,0.0,-0.0875669419765472,0.0306737665086985,16.0339431762695,37.2053108215332,381.455810546875,26.2766914367676 -InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,15.3036422729492,89.2259368896484,0.317084610462189,3.98427081108093,-0.0550011284649372,0.0357209667563438,10.613733291626,18.0299301147461,257.480224609375,10.9320697784424 -InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,3.7333517074585,122.274108886719,0.158848136663437,0.389653652906418,-0.0389561615884304,0.0414283610880375,18.4846134185791,34.1842727661133,398.2060546875,22.9157257080078 -InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,40.0155143737793,,15.9924840927124 -InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,14.9839706420898,304.716339111328,0.183672919869423,6.21672821044922,-0.0981845185160637,0.0524988994002342,29.0839691162109,26.0575504302979,414.861450195312,10.1644487380981 -InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,2.22635340690613,135.53141784668,0.288928955793381,0.25466576218605,-0.019812848418951,0.0261137932538986,15.8564987182617,43.9702377319336,583.3154296875,35.4977607727051 -InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,6.48182725906372,307.882843017578,0.164366856217384,0.330479174852371,-0.0701205283403397,0.0461003147065639,28.336576461792,44.4695167541504,504.696655273438,20.9144840240479 -InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,10.8127307891846,85.3471984863281,0.164815425872803,2.52671599388123,-0.0526182763278484,0.0418895371258259,18.0904521942139,29.7375164031982,352.279388427734,24.6104831695557 -InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,11.1348447799683,130.718795776367,0.206047922372818,1.47742390632629,-0.0760945826768875,0.0402262583374977,12.0952234268188,14.3807582855225,247.135284423828,10.8192415237427 -InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,3.40574359893799,160.375198364258,0.113383643329144,2.23487615585327,-0.0569800920784473,0.0663448944687843,32.6770133972168,33.1018943786621,404.646392822266,17.05810546875 -InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,1.34153389930725,424.354064941406,0.13330814242363,2.58249449729919,-0.0370951369404793,0.0220330450683832,23.6230201721191,69.9333038330078,974.057434082031,51.6626930236816 -InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,5.96034669876099,387.017517089844,0.203607723116875,1.02451014518738,-0.105898536741734,0.0183189734816551,8.43689918518066,24.1639995574951,460.555267333984,3.35599994659424 -InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,3.22524642944336,199.007934570312,0.153090953826904,1.43472218513489,-0.0456891357898712,0.0545275174081326,32.5268630981445,44.2058944702148,489.912292480469,23.2341041564941 -InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,10.3664951324463,338.21728515625,0.255542010068893,0.0,-0.0934275612235069,0.020098090171814,10.0437784194946,33.9695510864258,469.578857421875,11.6684494018555 -InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.515459597110748,266.267578125,0.269239515066147,0.711933672428131,-0.0243542138487101,0.0298169907182455,25.7888889312744,47.5854454040527,825.272644042969,39.260555267334 -InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,1.56873035430908,427.856872558594,0.154644533991814,1.97938823699951,-0.0689224302768707,0.0337609350681305,29.4367294311523,68.8864440917969,762.79052734375,34.1895523071289 -InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,2.06174302101135,380.59228515625,0.155232846736908,3.51006007194519,-0.039174098521471,0.0288483891636133,27.1366901397705,61.1297912597656,861.665893554688,37.5862083435059 -InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,2.98867607116699,199.381362915039,0.141639798879623,0.770607888698578,-0.056245855987072,0.0526623725891113,32.0473098754883,45.0078964233398,472.139923095703,25.3321056365967 -InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,9.27010917663574,214.506591796875,0.182179838418961,4.57829713821411,-0.079536572098732,0.0487361922860146,24.9262771606445,29.1519298553467,396.062255859375,13.630069732666 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,6.01071310043335,211.126342773438,0.19381158053875,2.35812997817993,-0.0606780499219894,0.033404752612114,14.9270515441895,29.869930267334,397.03759765625,15.0720701217651 -InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,1.52619242668152,228.753036499023,0.191964387893677,1.62395870685577,-0.0200804769992828,0.032574649900198,23.4964828491211,37.94189453125,682.162719726562,19.6981048583984 -InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,1.60095071792603,173.221038818359,0.163890078663826,1.85032975673676,-0.0458047278225422,0.0321400463581085,17.1336097717285,42.8598594665527,487.029510498047,27.1381397247314 -InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,7.43553400039673,107.11767578125,0.163485750555992,2.12296748161316,-0.0506586097180843,0.0445361398160458,20.2736377716064,30.7391014099121,371.437561035156,17.8808975219727 -InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,8.44614219665527,184.519973754883,0.356867551803589,1.07740831375122,-0.118469350039959,0.0301593169569969,8.42887401580811,13.911171913147,188.435287475586,6.17082786560059 -InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,1.8949294090271,269.147216796875,0.285794585943222,2.26712775230408,-0.060032844543457,0.0310125071555376,18.6063098907471,43.8331031799316,550.962219238281,30.7508983612061 -InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,1.60239386558533,208.561599731445,0.0951560586690903,0.427931755781174,-0.0689301192760468,0.0446029081940651,29.543327331543,51.2346534729004,489.504852294922,41.123348236084 -InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,4.90976476669312,225.645919799805,0.117212854325771,0.0,-0.0951104089617729,0.0535255596041679,31.0126628875732,42.8522758483887,356.394073486328,24.1697254180908 -InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.29431056976318,58.7868957519531,0.154194787144661,2.73570585250854,-0.0315472334623337,0.0377215407788754,17.8475475311279,34.6754455566406,419.599578857422,27.8825531005859 -InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,1.03089094161987,570.415283203125,0.0518570058047771,0.273979932069778,-0.059381440281868,0.0381777808070183,53.7973022460938,110.226028442383,1139.59521484375,68.7759704589844 -InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,0.0,154.033996582031,0.135615482926369,0.204716354608536,-0.0219349879771471,0.0230512619018555,21.5411529541016,91.6392364501953,872.348083496094,61.6367645263672 -InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.908116340637207,110.032279968262,0.159015119075775,0.0350395031273365,-0.026140296831727,0.0323300883173943,17.8060779571533,44.2586517333984,525.039794921875,37.4453468322754 -InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,13.303258895874,182.026062011719,0.309746861457825,2.84440732002258,-0.101189121603966,0.0635478347539902,22.0728244781494,19.1531715393066,172.045852661133,8.2048282623291 -InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,1.68357610702515,281.181304931641,0.112955518066883,1.84364306926727,-0.0671235546469688,0.0417577102780342,21.5886077880859,32.781135559082,483.303375244141,14.3988628387451 -InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,2.50074982643127,169.140274047852,0.127043545246124,2.90882968902588,-0.0376540571451187,0.0470407903194427,28.4983882904053,47.3514442443848,548.215759277344,26.450553894043 -InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,11.7129573822021,130.887344360352,0.246237322688103,1.16157484054565,-0.0539958514273167,0.0390784703195095,17.6838359832764,32.0658950805664,345.5390625,19.634105682373 -InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,0.824545323848724,380.278289794922,0.016289658844471,0.334054291248322,-0.123698435723782,0.0769279077649117,90.5359420776367,148.665512084961,537.189758300781,103.348487854004 -InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,2.04258584976196,410.228820800781,0.132530823349953,0.325097411870956,-0.0586236678063869,0.0277634970843792,23.0429706573486,64.3554458618164,729.904724121094,29.9205532073975 -InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.35883855819702,157.270950317383,0.292862862348557,8.12043857574463,-0.104013092815876,0.0758186206221581,26.9837131500244,15.7367582321167,185.292053222656,15.4172420501709 -InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,1.26041185855865,291.134338378906,0.198510691523552,2.00486373901367,-0.0246988870203495,0.02122463285923,18.2911510467529,47.7230682373047,838.759887695312,33.2229347229004 -InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,3.56374573707581,166.292938232422,0.181984648108482,0.200504556298256,-0.135146856307983,0.0800851210951805,28.2618179321289,19.3543434143066,87.3561096191406,18.8016567230225 -InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,12.6805372238159,274.807495117188,0.219309434294701,4.5847373008728,-0.0431310273706913,0.03799894079566,21.8273544311523,28.5391025543213,466.594818115234,15.3048982620239 -InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.66352319717407,158.224227905273,0.152903541922569,0.980956435203552,-0.06381606310606,0.0508713684976101,17.6487407684326,20.1315517425537,312.174865722656,7.58844900131226 -InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,3.11038708686829,313.020111083984,0.262347221374512,5.62645769119263,-0.0729882791638374,0.0363446176052094,19.1772174835205,36.1203422546387,490.511016845703,17.9776554107666 -InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,,,,,55.3830337524414,,47.8105545043945 -InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.588807284832001,108.311195373535,0.0722443535923958,0.0,-0.0147808771580458,0.0291327703744173,16.6405448913574,50.6206169128418,562.169006347656,32.2553825378418 -InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.619603931903839,191.283752441406,0.156112372875214,0.648057103157043,-0.013533104211092,0.0233711674809456,10.1423692703247,32.361515045166,431.141876220703,21.6384830474854 -InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,8.56395626068115,160.836090087891,0.213337615132332,16.4106540679932,-0.0500348210334778,0.0694313794374466,46.953670501709,36.9262733459473,435.717346191406,24.893726348877 -InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,5.35012483596802,202.949188232422,0.237287178635597,2.04468727111816,-0.095604658126831,0.0526090562343597,19.0717544555664,21.7287578582764,250.578872680664,8.11324214935303 -InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.126875370740891,240.225982666016,0.0831072181463242,1.8495329618454,-0.0455005578696728,0.0360217019915581,22.8175182342529,44.0042724609375,613.015625,25.0737266540527 -InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,49.3531455993652,103.902519226074,0.369666755199432,10.0668544769287,-0.0585103444755077,0.030269717797637,6.72583055496216,7.70037889480591,222.196670532227,3.69962096214294 -InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,7.28928995132446,189.110382080078,0.208939373493195,1.37331008911133,-0.04146533831954,0.0321836248040199,12.4632263183594,24.9715518951416,387.253631591797,8.90844917297363 -InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,2.61841535568237,221.764007568359,0.168443113565445,3.13755011558533,-0.0453196614980698,0.0473596975207329,25.3373050689697,29.94313621521,470.372497558594,15.4188632965088 -InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.4499111175537,344.35205078125,0.16666667163372,1.15311717987061,-0.111868895590305,0.0137311834841967,5.30873727798462,23.6399993896484,386.619049072266,2.51999998092651 -InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,2.15446162223816,380.437103271484,0.101156875491142,0.171787366271019,-0.0932304337620735,0.0447104535996914,34.6277923583984,49.543514251709,594.946960449219,35.7324829101562 -InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.89371597766876,691.067138671875,0.184516087174416,6.59196043014526,-0.0642747804522514,0.0359614714980125,41.8855781555176,60.5060653686523,1024.87072753906,30.2499332427979 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,23.081485748291,200.04362487793,0.180951297283173,0.956033229827881,-0.0586115904152393,0.0286518279463053,10.0571012496948,17.5871715545654,351.010803222656,5.21282815933228 -InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,1.45998692512512,296.355072021484,0.214238375425339,2.21664023399353,-0.106566160917282,0.0334627963602543,15.4557666778564,29.4535503387451,337.894378662109,11.786449432373 -InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,1.07416701316833,272.520294189453,0.141150578856468,0.0532679483294487,-0.0501359216868877,0.0335373803973198,24.12965965271,52.3634796142578,632.431213378906,28.3505191802979 -InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,10.716893196106,28.6974678039551,0.211803749203682,3.5938036441803,-0.0215153116732836,0.0394726358354092,11.8906278610229,20.3283081054688,282.917816162109,13.5516910552979 -InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,6.02535724639893,166.051956176758,0.165758773684502,1.30322241783142,-0.101567111909389,0.0539351552724838,23.621187210083,29.6115169525146,245.807235717773,15.9924840927124 -InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,2.75400257110596,158.626266479492,0.218195930123329,1.64001023769379,-0.0644770935177803,0.0435264483094215,19.3907852172852,27.4759292602539,336.777069091797,16.6800708770752 -InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,3.69691395759583,429.732818603516,0.185181498527527,2.44013381004333,-0.0886059328913689,0.0339493341743946,25.7304840087891,46.8309288024902,624.648315429688,25.929069519043 -InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,1.01674103736877,221.604064941406,0.0453237965703011,0.0,-0.0212217438966036,0.0344936810433865,27.8155460357666,65.0762023925781,785.748229980469,36.357795715332 -InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,6.18245649337769,257.523986816406,0.15909019112587,1.01564395427704,-0.0901163592934608,0.0285355728119612,10.4332132339478,21.3911724090576,348.686126708984,5.80882787704468 -InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,1.34049141407013,267.309661865234,0.0998442396521568,0.222937628626823,-0.0706503391265869,0.0480245724320412,37.6779518127441,53.0762748718262,591.374816894531,37.4797248840332 -InChI%3D1S%2FCClN%2Fc2-1-3,55.452335357666,147.279174804688,1.0,72.2061004638672,-0.0787330642342567,0.0874480232596397,19.1935520172119,5.03999996185303,84.7811126708984,1.08000004291534 -InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,1.97422873973846,197.078491210938,0.0865276306867599,0.112935937941074,-0.056783601641655,0.0456716157495975,26.2303867340088,48.1962738037109,445.239318847656,38.5437278747559 -InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,9.71460723876953,148.343292236328,0.130218967795372,2.1202027797699,-0.0288081839680672,0.0349902138113976,12.7468900680542,19.4143447875977,364.298736572266,8.74565601348877 -InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,1.94376254081726,172.065628051758,0.164692342281342,0.585266768932343,-0.0408325530588627,0.0299017820507288,18.1746425628662,48.5154457092285,563.105712890625,30.2825546264648 -InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,1.51898896694183,242.34880065918,0.144389986991882,1.89808392524719,-0.0457293167710304,0.0484006293118,34.3701095581055,46.8970680236816,580.143371582031,27.8389339447021 -InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,3.92072558403015,219.39030456543,0.187083840370178,0.953132629394531,-0.0607227012515068,0.0362821705639362,17.3624629974365,30.6719303131104,424.5537109375,15.6680698394775 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,11.1394853591919,43.2081146240234,0.263627767562866,3.06762480735779,-0.0268984399735928,0.0296824350953102,11.1543912887573,31.7378597259521,341.514099121094,21.8641395568848 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.487813472747803,256.675079345703,0.197927236557007,0.0872278288006783,-0.0471018217504025,0.0267249532043934,15.9389543533325,39.7507247924805,576.184753417969,26.6932773590088 -InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,6.44511318206787,261.234100341797,0.226950168609619,1.88424110412598,-0.0611391626298428,0.0375047661364079,22.843656539917,44.9636878967285,526.657897949219,24.336311340332 -InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,5.22772550582886,329.90234375,0.183146074414253,4.37736988067627,-0.0787939876317978,0.0505886971950531,31.1022243499756,37.7391357421875,432.58837890625,15.6028633117676 -InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.403767287731171,238.936614990234,0.0939654260873795,0.916076600551605,-0.0287260301411152,0.0303958561271429,20.803165435791,41.336238861084,654.425354003906,31.3837604522705 -InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,2.57102036476135,145.715103149414,0.156036093831062,0.677183210849762,-0.0367612577974796,0.0369969941675663,21.4940452575684,44.7106513977051,517.647705078125,30.6853466033936 -InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,3.17067217826843,163.30810546875,0.18855020403862,0.883517801761627,-0.0394474267959595,0.0466229952871799,26.62034034729,34.2658958435059,466.743530273438,22.9341049194336 -InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,1.88105261325836,147.540908813477,0.265532582998276,0.468087792396545,-0.0409987010061741,0.0315686911344528,16.400074005127,43.1050682067871,464.88916015625,34.1209335327148 -InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,2.58214974403381,231.160217285156,0.081189252436161,1.89126443862915,-0.0417238026857376,0.0451651215553284,31.0234050750732,54.0226516723633,635.641296386719,26.0173473358154 -InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,2.00137710571289,385.848815917969,0.187391191720963,0.0,-0.08688073605299,0.0427012033760548,30.3459072113037,41.8937225341797,543.089111328125,22.1642761230469 -InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,9.90165901184082,227.197677612305,0.226403653621674,3.05018401145935,-0.0615657344460487,0.0361063256859779,18.6773262023926,28.1031360626221,466.762298583984,11.9988632202148 -InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.93194830417633,317.766082763672,0.181009367108345,0.0,-0.0495077632367611,0.0371060855686665,32.0304145812988,54.9480667114258,809.223022460938,31.0859336853027 -InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,8.06913948059082,96.6253280639648,0.145979359745979,1.33049726486206,-0.037346076220274,0.0333628915250301,18.0142002105713,38.7982406616211,474.461883544922,27.7837600708008 -InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,1.90740919113159,140.741287231445,0.139213547110558,0.245409294962883,-0.0198123771697283,0.0229664873331785,15.7565155029297,52.5774459838867,659.2861328125,44.3945541381836 -InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.53296446800232,251.660491943359,0.236914500594139,0.752514779567719,-0.0511134788393974,0.0244311317801476,13.6480255126953,39.6106872558594,540.846557617188,23.9693126678467 -InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,6.52780151367188,317.5048828125,0.17470882833004,0.725255131721497,-0.0580605082213879,0.0280709601938725,15.3954219818115,38.7343444824219,542.785827636719,12.2256555557251 -InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0,270.031646728516,0.146517500281334,0.294590920209885,-0.0588197000324726,0.0275759194046259,16.7808456420898,45.2342758178711,520.131042480469,29.985725402832 -InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,1.04920589923859,273.31494140625,0.155457153916359,0.440002620220184,-0.0467922911047935,0.032751701772213,21.8535194396973,57.0618591308594,611.675170898438,27.494140625 -InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,3.19389128684998,200.866989135742,0.121711544692516,0.853525280952454,-0.0492362007498741,0.0353983119130135,19.9677886962891,51.7786178588867,507.170654296875,30.8233814239502 -InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,6.29747295379639,244.947402954102,0.254628509283066,1.10506582260132,-0.0410970337688923,0.024871189147234,14.3196935653687,38.7706871032715,546.882385253906,23.1293125152588 -InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,1.7613126039505,782.50341796875,0.157883644104004,0.190466344356537,-0.0611205622553825,0.0173423029482365,18.952615737915,102.631103515625,1026.20703125,33.7068977355957 -InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,1.27635264396667,151.926773071289,0.23130239546299,0.917428314685822,-0.0367856360971928,0.0360219068825245,18.4555206298828,35.481517791748,484.196685791016,26.4624843597412 -InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,5.00609254837036,76.2977523803711,0.28730434179306,0.704756021499634,-0.016682730987668,0.0250381696969271,11.9198703765869,38.1646537780762,456.407897949219,28.1753463745117 -InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,30.2728519439697,242.770492553711,0.710292398929596,15.2343368530273,-0.0930726677179337,0.0280539840459824,8.30668258666992,9.83679294586182,274.648376464844,3.22320699691772 -InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,5.43870306015015,345.151336669922,0.399980425834656,14.8304586410522,-0.0764877200126648,0.0401933081448078,19.2215023040771,22.3803787231445,422.65234375,6.27962112426758 -InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,5.44686841964722,195.710571289062,0.230469509959221,0.905994415283203,-0.0464666225016117,0.0279690604656935,17.164966583252,45.9102745056152,535.2412109375,36.2257270812988 -InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,6.71825790405273,122.607887268066,0.260947048664093,1.87106657028198,-0.0594484694302082,0.0528988987207413,18.9779319763184,21.8203449249268,269.811126708984,11.6196556091309 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,22.9880809783936,206.25602722168,0.712559044361115,0.0,-0.108567982912064,0.00997102074325085,2.27561855316162,8.96679306030273,228.223220825195,2.35320711135864 -InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,4.22956228256226,214.702941894531,0.160878926515579,0.226426407694817,-0.0553731359541416,0.038201242685318,21.2314014434814,39.3591003417969,428.251312255859,24.4208984375 -InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,4.02152395248413,313.490295410156,0.205865442752838,3.17882752418518,-0.08077971637249,0.04194101318717,27.6371784210205,48.3576889038086,481.508117675781,31.3023128509521 -InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,8.58422756195068,306.652954101562,0.108260042965412,0.0,-0.134374305605888,0.0108707062900066,4.10307741165161,27.6407585144043,377.443511962891,9.07924175262451 -InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,3.75985193252563,251.994873046875,0.159634932875633,3.3033595085144,-0.0478738807141781,0.0349677503108978,23.8054962158203,52.8066520690918,587.560913085938,29.9153461456299 -InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,4.18786478042603,179.918060302734,0.148540437221527,1.25660574436188,-0.082368440926075,0.0528781414031982,26.6538181304932,25.7939300537109,308.745666503906,16.1480693817139 -InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,10.0755224227905,162.029083251953,0.174523904919624,3.8569655418396,-0.0632877200841904,0.0477458424866199,22.2631187438965,38.6726875305176,350.193725585938,17.4913120269775 -InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.23133957386017,125.504890441895,0.117292188107967,0.0,-0.0347278453409672,0.0329122990369797,16.607723236084,35.522274017334,474.652282714844,24.7177257537842 -InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.53719651699066,376.506683349609,0.141532972455025,0.240355134010315,-0.0620717331767082,0.0306663326919079,22.7745628356934,60.9950675964355,638.861572265625,28.8009338378906 -InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,3.33360195159912,302.854461669922,0.231726557016373,0.0,-0.0698655843734741,0.0204680245369673,12.4655485153198,43.4944801330566,588.968383789062,26.0255184173584 -InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,1.14367580413818,158.589279174805,0.14735908806324,0.690502464771271,-0.0464648604393005,0.0444950349628925,24.7497043609619,41.0995178222656,451.200531005859,27.1864833831787 -InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,15.369514465332,111.272834777832,0.269748449325562,5.85400772094727,-0.0655991286039352,0.0611703544855118,19.0430870056152,17.1295509338379,235.417083740234,6.9924488067627 -InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,2.63686084747314,235.603408813477,0.200327754020691,0.491402953863144,-0.0745343193411827,0.026949780061841,12.6118240356445,34.6139297485352,369.106262207031,19.44407081604 -InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,2.39749383926392,149.340606689453,0.198774933815002,1.6065593957901,-0.0529024787247181,0.0442645289003849,25.7964954376221,42.0502738952637,473.127868652344,28.0657253265381 -InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,7.91523313522339,202.571990966797,0.142971158027649,3.57398080825806,-0.0673948153853416,0.0387616567313671,20.1110420227051,43.0394821166992,419.235809326172,20.7445182800293 -InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,19.4766387939453,96.2535858154297,0.335458278656006,12.8754768371582,-0.0430864319205284,0.0497392527759075,17.4040184020996,21.5499305725098,276.437377929688,10.9320697784424 -InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.33117032051086,77.5393753051758,0.204412758350372,2.14069247245789,-0.041972491890192,0.0342791229486465,15.1012964248657,26.6231021881104,367.213897705078,22.0108985900879 -InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,2.93020367622375,179.350433349609,0.264469027519226,1.54699814319611,-0.0496462248265743,0.0354741290211678,15.6848478317261,30.0287227630615,394.02734375,17.50927734375 -InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,5.3714747428894,145.670639038086,0.110724419355392,3.26511812210083,-0.0423991680145264,0.0555668883025646,25.6297454833984,33.5147247314453,405.105010986328,12.0252771377563 -InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,19.4038181304932,0.0744587928056717,1.24197447299957,-0.00178827822674066,0.032163180410862,10.1320686340332,24.0886878967285,315.020751953125,20.131311416626 -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,15.4901466369629,238.157852172852,0.354643374681473,0.0,-0.122211374342442,0.0109763788059354,3.01792049407959,13.5735864639282,274.946807861328,3.86641407012939 -InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.6141117811203,363.124328613281,0.138510793447495,0.261358678340912,-0.0662282854318619,0.0319063439965248,23.4058971405029,59.2550659179688,628.052795410156,27.0609321594238 -InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,1.65573954582214,174.813949584961,0.112210899591446,1.06740403175354,-0.0434830039739609,0.0412493608891964,23.5757942199707,46.3934478759766,518.308288574219,28.3665542602539 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,11.3474636077881,159.342224121094,0.305621832609177,2.36440300941467,-0.057599414139986,0.0399512089788914,16.1081390380859,22.1719303131104,314.570098876953,16.448070526123 -InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.378553003072739,144.937072753906,0.144377589225769,0.926257967948914,-0.0373383350670338,0.0440447144210339,24.4092826843262,42.071102142334,490.694122314453,27.094898223877 -InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,6.09747219085693,83.8342437744141,0.276919722557068,1.08859395980835,-0.0196484848856926,0.0246280021965504,12.0771150588989,39.4982376098633,464.418670654297,30.3617610931396 -InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,1.39240801334381,317.373626708984,0.187957257032394,7.28235483169556,-0.0790239572525024,0.057589877396822,42.262939453125,48.9844818115234,541.662963867188,32.3935203552246 -InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,7.47765588760376,307.245300292969,0.171776577830315,1.13444972038269,-0.0846581906080246,0.0199387352913618,8.17894554138184,20.6723785400391,410.203826904297,7.04762077331543 -InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.38092947006226,197.040451049805,0.363705605268478,1.20215582847595,-0.0760626345872879,0.0335590988397598,13.1497411727905,22.9055519104004,328.784362792969,22.6784496307373 -InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,1.9865540266037,655.861267089844,0.163326501846313,2.30624294281006,-0.0529073067009449,0.0310436729341745,37.3162689208984,65.7446517944336,1142.67407226562,33.4753456115723 -InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,14.5200004577637,,0.0 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,35.5269050598145,163.795532226562,0.231378927826881,5.05203437805176,-0.0767332836985588,0.0288671273738146,9.01611995697021,12.3071718215942,312.331756591797,5.21282815933228 -InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.159873962402344,275.174102783203,0.0444373227655888,0.141146883368492,-0.0426617376506329,0.0401162542402744,56.6279106140137,147.243896484375,1194.37561035156,101.242111206055 -InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,8.02791500091553,423.106567382812,0.168065756559372,10.3066110610962,-0.0542741864919662,0.0349574126303196,25.2776851654053,23.7659645080566,723.099426269531,9.23403453826904 -InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,7.86221027374268,146.076995849609,0.0994701981544495,2.22728109359741,-0.0434421598911285,0.0279957074671984,18.760763168335,55.6629981994629,592.781433105469,37.8150024414062 -InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.42680931091309,151.864044189453,0.180373340845108,0.748769760131836,-0.0302492938935757,0.0259886421263218,18.6640434265137,58.516960144043,653.378784179688,41.9590377807617 -InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,6.49782943725586,193.401351928711,0.276717275381088,2.02765560150146,-0.0444252081215382,0.035126268863678,16.6284332275391,28.3567237854004,431.517608642578,16.0432777404785 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,44.7027702331543,164.770248413086,0.500762104988098,16.2994823455811,-0.089623212814331,0.0384985134005547,10.5407209396362,7.45358610153198,273.795532226562,3.0264139175415 -InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.824475824832916,307.544250488281,0.287738502025604,0.190212354063988,-0.0751213729381561,0.0298449266701937,17.0192489624023,39.1591377258301,524.683776855469,25.7048625946045 -InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,13.4804878234863,108.44312286377,0.335092812776566,5.62642097473145,-0.0346034280955791,0.0357591584324837,12.9106864929199,21.5499305725098,319.905548095703,10.9320697784424 -InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,1.28923499584198,228.062164306641,0.209912270307541,0.785573482513428,-0.0544037893414497,0.0248513426631689,15.1963024139404,48.7018585205078,540.435180664062,28.8141403198242 -InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,1.84105336666107,457.097198486328,0.187083646655083,3.27124190330505,-0.121062263846397,0.0416842736303806,26.742488861084,42.2583427429199,520.661926269531,22.5016555786133 -InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,1.74957203865051,425.515045166016,0.160280674695969,0.0,-0.11716815084219,0.0378588438034058,23.5366230010986,47.9651374816895,403.93505859375,26.3548622131348 -InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,79.531120300293,0.0743748992681503,1.98919796943665,-0.0245735831558704,0.0510751903057098,34.2938079833984,66.7185134887695,616.184936523438,45.4814872741699 -InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,14.7536888122559,52.3943290710449,0.294441163539886,12.2782135009766,-0.0485975705087185,0.0555623732507229,17.8848266601562,19.7967224121094,231.755523681641,13.3452768325806 -InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,3.84035301208496,274.052276611328,0.208002269268036,0.183335930109024,-0.0665375739336014,0.0335266590118408,18.9991893768311,33.5635528564453,511.943328857422,22.3204498291016 -InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,1.56873035430908,427.856872558594,0.154644533991814,1.97938823699951,-0.0689224302768707,0.0337609350681305,29.4367294311523,68.8864440917969,762.79052734375,34.1895523071289 -InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,8.81790161132812,161.342239379883,0.185918897390366,0.0373812131583691,-0.0945532992482185,0.0195015128701925,6.97277736663818,26.2359294891357,207.466979980469,23.884069442749 -InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,9.12342643737793,198.266464233398,0.239617377519608,1.03991878032684,-0.0579661764204502,0.0365098007023335,17.5661716461182,30.4855155944824,403.720886230469,16.7744846343994 -InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,6.29747295379639,298.347198486328,0.254628509283066,1.10506582260132,-0.0420135967433453,0.0227602329105139,14.3196935653687,38.7706871032715,600.2822265625,23.1293125152588 -InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.716171979904175,192.869369506836,0.146454155445099,2.17853665351868,-0.0602340847253799,0.0462352596223354,28.6035251617432,40.1206893920898,464.4013671875,26.1133117675781 -InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.454816788434982,277.904754638672,0.106836728751659,5.38383483886719,-0.0728861913084984,0.0290241092443466,12.5380449295044,20.6927585601807,431.987243652344,12.3072423934937 -InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,2.13883304595947,137.369338989258,0.108870349824429,0.99227523803711,-0.0442600697278976,0.0427088923752308,17.6448631286621,32.4683074951172,383.307281494141,18.4716911315918 -InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,4.89221143722534,155.73583984375,0.204176470637321,1.38053095340729,-0.0617085322737694,0.041627548635006,20.2563209533691,29.5943088531494,360.697235107422,22.6656913757324 -InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,2.67676830291748,206.74592590332,0.115948215126991,0.74386864900589,-0.0593604035675526,0.0571613237261772,32.8970489501953,43.8631019592285,452.452453613281,28.9768981933594 -InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,109.358840942383,109.358840942383,0.347584366798401,27.5353393554688,-0.114684872329235,0.0643544048070908,18.8099021911621,3.89558601379395,182.927322387695,3.14441394805908 -InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.708976686000824,133.283355712891,0.202039510011673,0.222600340843201,-0.0206812396645546,0.0212705805897713,12.5404052734375,43.7766532897949,577.357238769531,35.4093475341797 -InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,4.51142024993896,339.444519042969,0.174224615097046,4.32303285598755,-0.0593580491840839,0.0291511211544275,25.3496437072754,54.6950302124023,743.965942382812,31.6229686737061 -InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,0.803051710128784,140.228393554688,0.200254559516907,1.39179968833923,-0.0198891814798117,0.0305221155285835,23.585729598999,64.0433731079102,727.454467773438,46.012622833252
\ No newline at end of file +SMILES,DPSA-1,FNSA-3,FPSA-3,PNSA-3,PPSA-3,RNCG,WPSA-1,bpol,TPSA,RPSA,apol,RNCS,RPCG,WPSA-3,RHSA,THSA,RPCS,FPSA-1,FNSA-1,PNSA-1,FNSA-2,PPSA-1,FPSA-2 +InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,101.299102783203,-0.0600036755204201,0.0381659343838692,-36.9931716918945,23.5298748016357,0.226395592093468,221.271636962891,23.5173110961914,43.796501159668,0.0710388123989105,45.0606880187988,0.580274045467377,0.0881587639451027,14.5065231323242,0.928961157798767,572.718566894531,1.93660056591034,0.58215457201004,0.417845398187637,257.608001708984,-0.676209092140198,358.907104492188,0.942114531993866 +InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,326.125946044922,-0.0109682083129883,0.0290371682494879,-6.01968050003052,15.9364652633667,0.360040009021759,240.100936889648,28.0105533599854,14.9618349075317,0.0272613354027271,37.989444732666,3.04336333274841,0.0509170144796371,8.7464075088501,0.972738683223724,533.868041992188,1.07006919384003,0.797110259532928,0.202889755368233,111.351951599121,-0.172009631991386,437.477905273438,0.675788879394531 +InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,-205.878219604492,-0.076435424387455,0.0358079709112644,-47.9766731262207,22.4758014678955,0.277961194515228,132.376129150391,11.9388628005981,61.4144630432129,0.0978442281484604,42.3431358337402,4.4883828163147,0.225426197052002,14.107518196106,0.902155756950378,566.261413574219,5.13268947601318,0.335999578237534,0.664000391960144,416.777069091797,-0.89362221956253,210.898849487305,0.452193558216095 +InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,229.954513549805,-0.0646936595439911,0.0483688786625862,-48.0372924804688,35.9155731201172,0.116360925137997,361.053558349609,37.3585548400879,176.435211181641,0.237612038850784,61.9814453125,1.14658415317535,0.0887908041477203,26.6685638427734,0.762387931346893,566.099609375,0.463530272245407,0.654844284057617,0.345155745744705,256.290130615234,-1.11386811733246,486.244659423828,2.11327838897705 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,-119.973968505859,-0.09075578302145,0.0213978551328182,-46.600154876709,10.9871053695679,0.194431900978088,101.023124694824,17.6948623657227,73.9585723876953,0.144037470221519,37.9251365661621,4.73984336853027,0.188113421201706,5.6415228843689,0.85596251487732,439.509033203125,0.0,0.383172810077667,0.616827189922333,316.720794677734,-0.883908689022064,196.746826171875,0.549083709716797 +InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,167.719161987305,-0.0443661920726299,0.0353541895747185,-22.0866298675537,17.6002235412598,0.185512274503708,165.662658691406,20.344898223877,42.3231430053711,0.0850159898400307,29.3351020812988,2.42045783996582,0.123441681265831,8.76184272766113,0.914983987808228,455.502532958984,0.0,0.668451726436615,0.331548303365707,165.053253173828,-0.469114631414413,332.772430419922,0.94580626487732 +InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,-100.424072265625,-0.112725138664246,0.0416630655527115,-44.9496994018555,16.6133499145508,0.265203535556793,59.4804344177246,10.2732419967651,129.50032043457,0.324761748313904,24.8467578887939,4.56938123703003,0.227248057723045,6.62465476989746,0.675238251686096,269.254547119141,3.16596364974976,0.374077945947647,0.625922083854675,249.589477539062,-0.78631317615509,149.165405273438,0.469934552907944 +InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,32.8014106750488,-0.085065484046936,0.0292745139449835,-54.7374382019043,18.8373928070068,0.150472268462181,217.582901000977,29.7903118133545,138.110748291016,0.214632958173752,45.9476890563965,2.7982873916626,0.210989639163017,12.121374130249,0.785367071628571,505.363372802734,0.0,0.525487720966339,0.474512249231339,305.336364746094,-0.936263144016266,338.137756347656,1.03684318065643 +InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,-112.006225585938,-0.0729851350188255,0.018000029027462,-50.172492980957,12.3738384246826,0.146884515881538,197.784561157227,22.8424835205078,26.9987487792969,0.0392746552824974,47.0775146484375,0.0,0.229747280478477,8.5062026977539,0.960725367069244,660.435668945312,0.0,0.418533146381378,0.581466853618622,399.720306396484,-1.05486118793488,287.714080810547,0.759276986122131 +InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,174.261184692383,-0.0266735479235649,0.0340898372232914,-11.0827856063843,14.164234161377,0.475335121154785,122.521499633789,15.0344839096069,17.372106552124,0.041810404509306,26.4035167694092,8.25757312774658,0.102505601942539,5.88520002365112,0.958189606666565,398.125122070312,0.635061621665955,0.709701955318451,0.290298014879227,120.618026733398,-0.212931871414185,294.879211425781,0.520562171936035 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,505.742156982422,-0.0213876739144325,0.0284551680088043,-16.3609561920166,21.7673873901367,0.150228843092918,486.029693603516,47.289867401123,45.5523338317871,0.0595477633178234,70.7861328125,0.744432389736176,0.141805157065392,16.6514263153076,0.940452218055725,719.419006347656,0.401362270116806,0.830562829971313,0.169437170028687,129.61457824707,-0.351311028003693,635.356750488281,1.72208893299103 +InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,-45.7454986572266,-0.0750543028116226,0.023445250466466,-53.2802238464355,16.6435260772705,0.190919011831284,235.734069824219,26.2731056213379,59.2229957580566,0.0834257155656815,46.3048934936523,0.0326229408383369,0.211624026298523,11.815055847168,0.91657429933548,650.666015625,0.0,0.467779815196991,0.532220184803009,377.817230224609,-1.02015960216522,332.071746826172,0.896640360355377 +InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-139.604873657227,-0.12243214994669,0.0490681864321232,-36.63818359375,14.6837997436523,0.342811048030853,23.887580871582,4.53962087631226,108.154846191406,0.361416131258011,13.664379119873,9.80192089080811,0.298995167016983,4.39417028427124,0.638583838939667,191.098114013672,0.0,0.266744375228882,0.733255624771118,219.428909301758,-0.776617050170898,79.8240432739258,0.282518416643143 +InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,203.415390014648,-0.0688554495573044,0.0449087135493755,-49.9992980957031,32.6104049682617,0.123650789260864,337.500915527344,37.2121391296387,104.897972106934,0.144457966089249,52.565860748291,2.6974184513092,0.101201929152012,23.6800060272217,0.855542004108429,621.250793457031,0.264522135257721,0.640064537525177,0.359935462474823,261.36669921875,-1.02574896812439,464.782073974609,1.82406461238861 +InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,282.662689208984,-0.0399688296020031,0.0393271893262863,-27.6104316711426,27.1671886444092,0.186584338545799,336.233276367188,31.4915542602539,95.853401184082,0.138757273554802,52.7684478759766,0.824304401874542,0.10095376521349,18.7670707702637,0.861242711544037,594.945739746094,1.76522195339203,0.70459109544754,0.29540890455246,204.068206787109,-0.475830107927322,486.730895996094,1.13492059707642 +InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,228.198852539062,-0.0331664048135281,0.0296996962279081,-22.2315330505371,19.907787322998,0.230430543422699,301.134063720703,28.6488971710205,24.6794033050537,0.0368182919919491,38.5751037597656,1.18123209476471,0.22258223593235,13.3442449569702,0.963181734085083,645.623352050781,0.637607395648956,0.670220732688904,0.329779267311096,221.051956176758,-0.441435813903809,449.250823974609,0.897143840789795 +InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,138.547637939453,-0.0632960349321365,0.0383137576282024,-58.816951751709,35.6025238037109,0.139476701617241,496.111480712891,27.0198974609375,177.232040405273,0.190728768706322,46.938102722168,0.40118595957756,0.194359228014946,33.0831451416016,0.809271216392517,752.003967285156,0.0,0.574549198150635,0.425450772047043,395.344177246094,-0.94677072763443,533.891784667969,1.27856469154358 +InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,83.5564193725586,-0.0872739851474762,0.035297691822052,-40.2601280212402,16.2830848693848,0.215743079781532,125.674827575684,20.4038982391357,176.168212890625,0.381889015436172,38.0381011962891,4.74325942993164,0.176460385322571,7.51150608062744,0.618110954761505,285.139129638672,0.532746315002441,0.590564787387848,0.409435212612152,188.875457763672,-0.628239452838898,272.431884765625,0.906165659427643 +InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,134.03010559082,-0.0744357258081436,0.0380445793271065,-37.1385955810547,18.9817771911621,0.179108411073685,157.904281616211,21.6141052246094,140.754898071289,0.282110631465912,38.5878944396973,5.15691328048706,0.160100445151329,9.4706745147705,0.717889368534088,358.180206298828,0.996918737888336,0.634316146373749,0.365683823823929,182.452499389648,-0.668913424015045,316.482604980469,1.16029906272888 +InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,69.9309005737305,-0.0387853011488914,0.0389783978462219,-14.0253849029541,14.0952119827271,0.236001685261726,78.0271301269531,14.7588634490967,1.94386041164398,0.00537548260763288,28.0411376953125,0.458754330873489,0.192812129855156,5.09705400466919,0.994624495506287,359.672149658203,1.34613728523254,0.596692204475403,0.403307795524597,145.842544555664,-0.350944668054581,215.773452758789,0.519221186637878 +InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,19.9224491119385,,,14.2235507965088,,,,,,,,,,,, +InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,40.7959022521973,-0.0574175044894218,0.0381497852504253,-38.451831817627,25.5484676361084,0.230252236127853,237.901519775391,19.0188980102539,86.9323883056641,0.129810199141502,44.261100769043,3.56718325614929,0.188046604394913,17.1095123291016,0.870189785957336,582.755981445312,2.22950720787048,0.530458867549896,0.469541132450104,314.446228027344,-0.75642329454422,355.242126464844,0.854560792446136 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,106.858924865723,-0.0375254675745964,0.0524942465126514,-15.7092046737671,21.9755516052246,0.412481009960175,109.991683959961,10.9320697784424,58.3113555908203,0.139291644096375,28.5899295806885,9.47982120513916,0.249726191163063,9.19957733154297,0.860708355903625,360.316467285156,8.82255458831787,0.627629995346069,0.372370004653931,155.88444519043,-0.324784398078918,262.743377685547,0.547424376010895 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,209.285949707031,-0.0474956519901752,0.0402119867503643,-21.3242340087891,18.0540714263916,0.28302600979805,147.769882202148,19.634105682373,96.8827667236328,0.215787827968597,32.0658950805664,9.25317859649658,0.246369287371635,8.10577869415283,0.784212172031403,352.089569091797,1.10796141624451,0.733072221279144,0.266927778720856,119.843193054199,-0.306908875703812,329.129150390625,0.842873573303223 +InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,299.117950439453,-0.0395430065691471,0.0392060615122318,-20.236400604248,20.0639667510986,0.248495995998383,207.485305786133,24.8245182037354,67.5729446411133,0.132041126489639,35.2774810791016,6.42581081390381,0.163386583328247,10.2678709030151,0.867958843708038,444.183837890625,3.78071022033691,0.792246222496033,0.20775380730629,106.319412231445,-0.280371755361557,405.437347412109,1.06916677951813 +InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,248.509872436523,-0.0386886075139046,0.0379473157227039,-21.230396270752,20.8236141204834,0.274993181228638,218.748596191406,21.9141044616699,82.3263473510742,0.150025054812431,34.9658966064453,6.36700439453125,0.239376842975616,11.4269704818726,0.849974930286407,466.424285888672,1.26471722126007,0.7264324426651,0.273567587137222,150.120376586914,-0.323731333017349,398.630249023438,0.859637498855591 +InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,377.28662109375,-0.0307593531906605,0.0343020781874657,-22.4877891540527,25.0778312683105,0.183012127876282,405.159515380859,35.463794708252,73.0331344604492,0.099896527826786,61.9962043762207,3.67965626716614,0.133283674716949,18.3340969085693,0.900103449821472,658.0546875,0.0502991005778313,0.758031010627747,0.241969019174576,176.900604248047,-0.460587412118912,554.187194824219,1.44291007518768 +InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,117.166534423828,-0.0722132548689842,0.0717761367559433,-24.1403923034668,23.9942665100098,0.339764535427094,75.4599151611328,7.42565584182739,91.2339935302734,0.272916167974472,18.8963432312012,10.4308443069458,0.206305131316185,8.02111721038818,0.727083802223206,243.059097290039,4.34026145935059,0.675245225429535,0.324754774570465,108.563278198242,-0.342942595481873,225.72981262207,0.713062167167664 +InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,184.57926940918,-0.0466671474277973,0.0351204536855221,-30.0436992645264,22.6100883483887,0.18159806728363,266.645660400391,27.1381397247314,60.5510902404785,0.0940545499324799,45.0598602294922,0.09309072047472,0.108415745198727,14.5560789108276,0.905945420265198,583.23583984375,0.0,0.643354296684265,0.356645673513412,229.603820800781,-0.624355554580688,414.18310546875,1.12627696990967 +InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,-38.3893966674805,-0.0869829431176186,0.0348901376128197,-52.9646072387695,21.2448844909668,0.184472918510437,173.696670532227,18.31907081604,65.8461608886719,0.108138114213943,35.7209281921387,7.07131767272949,0.276807904243469,12.9361791610718,0.891861855983734,543.061828613281,0.0,0.468476861715317,0.531523168087006,323.648681640625,-0.8001389503479,285.259307861328,0.705230951309204 +InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,83.1868743896484,-0.0748256072402,0.0612394325435162,-36.0445671081543,29.4999122619629,0.20137482881546,136.060516357422,19.9840698242188,105.456237792969,0.218918606638908,29.05592918396,4.76572370529175,0.182601541280746,14.2105312347412,0.78108137845993,376.258117675781,1.40118765830994,0.586344599723816,0.413655400276184,199.263732910156,-0.667186141014099,282.450622558594,0.94571715593338 +InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,-55.3406105041504,-0.092908687889576,0.0414018705487251,-63.2910270690918,28.2036800384521,0.174460753798485,213.179168701172,19.0696907043457,162.120559692383,0.237986475229263,51.1323089599609,5.85282754898071,0.136614233255386,19.2128429412842,0.762013494968414,519.096984863281,0.56281965970993,0.459381103515625,0.540618896484375,368.279083251953,-1.16658782958984,312.9384765625,0.991286873817444 +InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,130.48893737793,-0.0875906199216843,0.0808478891849518,-29.627010345459,27.346321105957,0.304285764694214,79.2730865478516,8.10603523254395,132.835327148438,0.392720341682434,16.2359657287598,8.13710498809814,0.194468319416046,9.24973106384277,0.607279658317566,205.408752441406,5.63136720657349,0.692891657352448,0.30710831284523,103.877571105957,-0.346654564142227,234.366516113281,0.782115161418915 +InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,-33.113956451416,-0.0772407576441765,0.0495913922786713,-26.7389583587646,17.1673889160156,0.492988258600235,54.1875495910645,6.72203493118286,80.6161804199219,0.232875734567642,17.3999652862549,18.4763050079346,0.297909945249557,5.94295215606689,0.767124235630035,265.560638427734,12.8512382507324,0.452171891927719,0.547828078269958,189.645385742188,-0.400487750768661,156.53141784668,0.330558657646179 +InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,52.6494026184082,-0.0810635760426521,0.0406625755131245,-24.3380088806152,12.2082710266113,0.459915101528168,52.9736633300781,7.51724195480347,103.126564025879,0.343487769365311,12.6447582244873,13.55628490448,0.400638192892075,3.66533327102661,0.656512200832367,197.107025146484,1.7387353181839,0.587680757045746,0.412319272756577,123.792091369629,-0.29401433467865,176.441497802734,0.419060111045837 +InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,200.333770751953,-0.0407148823142052,0.0559565164148808,-40.1147689819336,55.1317520141602,0.146949306130409,584.059753417969,26.7457256317139,131.030792236328,0.132991001009941,56.1302757263184,2.52352452278137,0.171961560845375,54.3191452026367,0.867008984088898,854.229858398438,1.18975102901459,0.601665377616882,0.398334622383118,392.463439941406,-0.840014636516571,592.797180175781,1.26880180835724 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,24.9094104766846,-0.063541404902935,0.0252638272941113,-60.184398651123,23.9290943145752,0.122467845678329,460.360504150391,29.3471050262451,67.0608749389648,0.0708014443516731,54.006893157959,1.27302694320679,0.16260176897049,22.6648788452148,0.929198563098907,880.107360839844,0.0,0.513149440288544,0.486850589513779,461.12939453125,-1.24775552749634,486.038818359375,1.31515717506409 +InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,336.811279296875,-0.0415208823978901,0.0306739639490843,-26.4880771636963,19.5683307647705,0.166259571909904,310.921203613281,36.6909332275391,84.8704986572266,0.133037135004997,44.5110664367676,0.677088379859924,0.140999615192413,12.4835367202759,0.866962850093842,553.075439453125,0.0,0.76398104429245,0.236018940806389,150.567321777344,-0.460902571678162,487.378601074219,1.49191761016846 +InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,,,,,,37.1115188598633,,,62.8204803466797,,,,,,,,,,,, +InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,250.073699951172,-0.0607864670455456,0.0393482334911823,-45.3690071105957,29.3682193756104,0.123610183596611,371.855133056641,37.1105194091797,101.846206665039,0.136455953121185,50.9474792480469,1.4116313457489,0.10874131321907,21.9194679260254,0.863544046878815,644.520690917969,0.0205186065286398,0.667527318000793,0.332472681999207,248.146606445312,-0.899794280529022,498.220306396484,1.80657637119293 +InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,41.9635620117188,-0.0537291280925274,0.0254356861114502,-26.2298736572266,12.4173765182495,0.27266526222229,129.406402587891,18.6628971099854,34.0145797729492,0.0696752816438675,32.7771034240723,8.91444683074951,0.223621264100075,6.06200408935547,0.930324733257294,454.172607421875,0.295368671417236,0.542978942394257,0.457021027803421,223.11181640625,-0.466009557247162,265.075378417969,0.553658068180084 +InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,-39.5030326843262,-0.100807920098305,0.0279010180383921,-38.8473205566406,10.7519302368164,0.276756376028061,66.6396408081055,13.1328630447388,102.553977966309,0.2661252617836,26.4271373748779,3.21573662757874,0.235899418592453,4.14336156845093,0.7338747382164,282.805816650391,1.29085695743561,0.448745250701904,0.551254749298096,212.431411743164,-0.667112529277802,172.928375244141,0.543058514595032 +InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,139.310104370117,-0.0675428509712219,0.0456434115767479,-26.3033905029297,17.7750358581543,0.315897226333618,102.95484161377,18.1076908111572,70.6454086303711,0.18140597641468,24.9343090057373,10.6067485809326,0.168025285005569,6.92217874526978,0.818594038486481,318.787231445312,4.51623201370239,0.678862869739532,0.321137100458145,125.06127166748,-0.400949448347092,264.371368408203,0.847580969333649 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,118.700561523438,-0.0242365729063749,0.0415392965078354,-10.1660985946655,17.4237747192383,0.323671162128448,112.864974975586,12.6852769851685,8.98299121856689,0.0214159768074751,29.554723739624,2.90753531455994,0.16748870909214,7.3084511756897,0.978584051132202,410.469818115234,2.13048624992371,0.641494512557983,0.358505457639694,150.376129150391,-0.286626070737839,269.076690673828,0.512876570224762 +InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,42.4965133666992,-0.07578095048666,0.0338011644780636,-39.432056427002,17.5881862640381,0.2040825933218,146.4345703125,24.5631046295166,92.3169174194336,0.177415654063225,41.876895904541,2.05165028572083,0.28351229429245,9.15188217163086,0.822584331035614,428.025665283203,0.0,0.54083514213562,0.45916485786438,238.923034667969,-0.854401767253876,281.419555664062,1.0063716173172 +InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,36.9705238342285,-0.0665344670414925,0.0255507491528988,-65.0426025390625,24.9778385162354,0.122495017945766,495.899719238281,29.3471050262451,88.7589569091797,0.0907948017120361,54.006893157959,2.12799668312073,0.162629261612892,24.4177761077881,0.909205198287964,888.818603515625,0.0,0.518909275531769,0.481090754270554,470.303527832031,-1.23272001743317,507.274047851562,1.3296240568161 +InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,212.803298950195,-0.0460695177316666,0.0342952199280262,-26.9322681427002,20.0490055084229,0.21163721382618,233.081390380859,27.635347366333,65.7384262084961,0.112450145184994,46.3866539001465,5.15324544906616,0.139324873685837,11.7206611633301,0.887549877166748,518.862182617188,0.0,0.682007431983948,0.317992568016052,185.898651123047,-0.523530066013336,398.701934814453,1.12282931804657 +InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,459.871795654297,-0.0137430876493454,0.0282619092613459,-8.67700672149658,17.8437919616699,0.273504912853241,344.490783691406,39.9718322753906,14.0159702301025,0.022199209779501,59.1061706542969,2.38346743583679,0.0502289459109306,11.2660789489746,0.977800786495209,617.356506347656,0.0,0.864184200763702,0.135815784335136,85.7503433227539,-0.184801682829857,545.622131347656,1.17587733268738 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,149.427139282227,-0.05902935937047,0.0326673164963722,-29.1037559509277,16.1062488555908,0.154014647006989,158.380218505859,23.6245193481445,78.2845611572266,0.15877977013588,35.9554824829102,0.571549355983734,0.0970291495323181,7.94100284576416,0.841220200061798,414.754089355469,0.0366172306239605,0.65153694152832,0.34846305847168,171.805755615234,-0.612866699695587,321.232879638672,1.14590430259705 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,301.458099365234,-0.0188387855887413,0.0236366335302591,-10.0263423919678,12.5798444747925,0.313799649477005,221.848785400391,33.2229347229004,11.6464242935181,0.0218828022480011,40.6830673217773,2.46651744842529,0.213161021471024,6.69522094726562,0.978117167949677,520.571716308594,0.187882915139198,0.783209145069122,0.216790840029716,115.380012512207,-0.222195163369179,416.838104248047,0.802733600139618 +InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,269.373413085938,-0.0298186745494604,0.0352701842784882,-32.493034362793,38.4334754943848,0.159692153334618,740.475769042969,33.8457946777344,115.716156005859,0.10619205981493,61.1942024230957,4.270432472229,0.14474929869175,41.8804740905762,0.89380794763565,973.971252441406,0.0273130219429731,0.623601198196411,0.376398772001266,410.157012939453,-0.644742786884308,679.530395507812,1.06818199157715 +InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,215.753845214844,-0.0530895479023457,0.0523088127374649,-38.6046333312988,38.0369148254395,0.159031242132187,342.8251953125,23.9633121490479,177.234954833984,0.243735611438751,44.236686706543,3.84061670303345,0.141142174601555,27.6589488983154,0.756264388561249,549.925720214844,0.719074428081512,0.648353636264801,0.351646393537521,255.703430175781,-0.719565212726593,471.457275390625,1.32670986652374 +InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,367.549987792969,-0.0625343695282936,0.0433384142816067,-38.4919548034668,26.676212310791,0.146346852183342,302.559814453125,41.9590377807617,159.961395263672,0.259874701499939,59.1629638671875,3.47177076339722,0.0988014787435532,16.4200820922852,0.740125298500061,455.571350097656,0.444325804710388,0.798562526702881,0.20143748819828,123.991371154785,-0.533222794532776,491.541381835938,2.1138653755188 +InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,199.427230834961,-0.0592856518924236,0.0383993946015835,-32.2363204956055,20.8795051574707,0.206955119967461,202.048538208008,30.8576908111572,109.159637451172,0.200754940509796,36.96630859375,4.09032964706421,0.162674844264984,11.353141784668,0.799245059490204,434.586059570312,1.18688976764679,0.68338280916214,0.31661719083786,172.159240722656,-0.543081879615784,371.586456298828,1.17218160629272 +InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,-246.837173461914,-0.12549002468586,0.051282737404108,-134.579818725586,54.9973678588867,0.0622641332447529,442.699401855469,54.0569686889648,351.952423095703,0.328180849552155,103.355033874512,1.48595154285431,0.0515727698802948,58.981071472168,0.671819150447845,720.48193359375,0.0311079621315002,0.384917348623276,0.615082621574402,659.635803222656,-3.54348993301392,412.798583984375,2.21750807762146 +InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,474.798828125,-0.0309243574738503,0.0412810333073139,-27.3802013397217,36.5499267578125,0.191387161612511,602.15185546875,35.2285194396973,102.316963195801,0.115561105310917,40.8734817504883,3.33569931983948,0.173730850219727,32.3610382080078,0.884438872337341,783.075744628906,4.46625232696533,0.768128931522369,0.231871068477631,205.296966552734,-0.398768216371536,680.095764160156,1.32101607322693 +InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,130.695159912109,-0.044056124985218,0.0313667505979538,-22.9727039337158,16.355936050415,0.245303764939308,170.025741577148,27.0801391601562,79.6684036254883,0.152784839272499,32.9798583984375,8.36220932006836,0.20958337187767,8.52866840362549,0.847215175628662,441.773406982422,1.06116938591003,0.625320971012115,0.374679058790207,195.373321533203,-0.497481375932693,326.068481445312,0.83027195930481 +InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,116.667869567871,-0.0748265385627747,0.0457745790481567,-34.5983200073242,21.1652641296387,0.227257460355759,133.870254516602,19.1368980407715,82.1891479492188,0.177752241492271,33.1451034545898,4.29743099212646,0.12090639770031,9.78640270233154,0.822247743606567,380.191192626953,0.36375880241394,0.626160085201263,0.373839944601059,172.856231689453,-0.648798227310181,289.524108886719,1.08669912815094 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,47.6976547241211,-0.0460778474807739,0.0445313043892384,-17.6265888214111,17.0349750518799,0.370110929012299,82.2912826538086,12.8724489212036,7.42201280593872,0.0194019600749016,23.8875503540039,2.74696803092957,0.180335879325867,6.51654815673828,0.980598032474518,375.117309570312,3.8417911529541,0.56234347820282,0.43765652179718,167.420837402344,-0.315234631299973,215.118499755859,0.405043959617615 +InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,-192.482894897461,-0.108648732304573,0.0446232184767723,-54.9349746704102,22.5623912811279,0.170144110918045,79.1642074584961,17.2892417907715,86.2587203979492,0.17059987783432,38.2267570495605,1.85583066940308,0.193659320473671,11.4079971313477,0.82940012216568,419.361297607422,10.8311195373535,0.309656590223312,0.69034343957901,349.051452636719,-1.08659851551056,156.568572998047,0.487398535013199 +InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,105.000953674316,-0.0789917185902596,0.0441001355648041,-56.7121887207031,31.6617412567139,0.138440653681755,295.419647216797,35.5637245178223,239.574127197266,0.333691447973251,54.0342750549316,4.38420724868774,0.108842618763447,22.7315807342529,0.666308581829071,478.376953125,0.0,0.573125422000885,0.426874577999115,306.475067138672,-1.1567964553833,411.476013183594,1.55312466621399 +InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,405.835571289062,-0.0407614447176456,0.035706777125597,-26.0327472686768,22.8045291900635,0.131339818239212,333.539672851562,47.5517959594727,95.6630172729492,0.149786829948425,57.150203704834,1.66074156761169,0.122472636401653,14.5643644332886,0.850213170051575,542.998046875,0.809617400169373,0.817723751068115,0.182276248931885,116.412750244141,-0.43827760219574,522.248291015625,1.96619141101837 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,206.121566772461,-0.0495177023112774,0.0400404147803783,-24.2280292510986,19.5909805297852,0.286701619625092,170.123138427734,20.8208980560303,90.944221496582,0.185873508453369,28.3591022491455,8.05879306793213,0.268463432788849,9.58547878265381,0.814126491546631,398.3359375,2.21201705932617,0.71063756942749,0.28936243057251,141.579299926758,-0.327127754688263,347.700866699219,0.80338442325592 +InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,217.178466796875,-0.0499778240919113,0.0393617525696754,-24.9901008605957,19.6818103790283,0.236302256584167,179.30908203125,26.4425182342529,81.9524307250977,0.163897067308426,37.8394813537598,6.04319858551025,0.179376974701881,9.84137344360352,0.836102962493896,418.071350097656,1.04361534118652,0.717168152332306,0.282831847667694,141.422653198242,-0.449534118175507,358.601104736328,1.13987004756927 +InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,6.74399995803833,,,5.45599985122681,,,,,,,,,,,, +InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,188.421890258789,-0.0507456436753273,0.0545838922262192,-24.8646678924561,26.7453556060791,0.212946712970734,166.205337524414,17.7181053161621,63.4405364990234,0.129474118351936,34.8618965148926,4.50315141677856,0.127654105424881,13.1048564910889,0.870525896549225,426.545715332031,4.84875679016113,0.692272663116455,0.307727366685867,150.782180786133,-0.453225612640381,339.204071044922,1.01958978176117 +InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,309.542724609375,-0.0526826791465282,0.0389571078121662,-35.3803749084473,26.1626205444336,0.206955119967461,329.447082519531,30.8576908111572,118.016563415527,0.175731018185616,36.96630859375,5.92331647872925,0.162674844264984,17.5701637268066,0.824268996715546,553.558471679688,1.18688976764679,0.730460286140442,0.26953974366188,181.016159057617,-0.462331682443619,490.558868408203,1.25293183326721 +InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,209.09391784668,-0.0485332533717155,0.0509858876466751,-17.5937252044678,18.4828262329102,0.327276051044464,103.605445861816,15.1972770690918,50.7307891845703,0.139943659305573,24.1187229156494,6.18877935409546,0.116597458720207,6.70018434524536,0.860056340694427,311.777862548828,2.80893898010254,0.788398504257202,0.211601495742798,76.7073745727539,-0.225364789366722,285.801300048828,0.839678645133972 +InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,125.684829711914,-0.120624482631683,0.0855411812663078,-39.4959678649902,28.0086727142334,0.334810435771942,74.1813430786133,8.74565601348877,195.067825317383,0.595755875110626,13.0203437805176,15.5134792327881,0.179192587733269,9.17085456848145,0.404244095087051,132.361282348633,4.28916358947754,0.691926777362823,0.308073222637177,100.872138977051,-0.361618757247925,226.55696105957,0.812189042568207 +InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-13.6646194458008,-0.0405026003718376,0.0304615795612335,-17.9113082885742,13.4709072113037,0.204338550567627,94.7605590820312,10.2588634490967,0.0,0.0,29.3011379241943,14.5371370315552,0.114716917276382,5.95718765258789,1.0,442.226165771484,0.58444619178772,0.484550178050995,0.515449821949005,227.945388793945,-0.328900694847107,214.280776977539,0.3091841340065 +InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,102.915336608887,-0.0218659825623035,0.0305160600692034,-7.73711395263672,10.7978792190552,0.419594079256058,80.810173034668,18.3120708465576,7.39256000518799,0.0208922326564789,23.4679298400879,3.0277259349823,0.146410778164864,3.82074904441833,0.979107797145844,346.449951171875,0.497277528047562,0.645425319671631,0.354574650526047,125.463592529297,-0.239278852939606,228.378921508789,0.435554623603821 +InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-16.6054363250732,-0.0651929527521133,0.031427588313818,-66.6896209716797,32.1490898132324,0.121905036270618,514.727783203125,34.9157600402832,135.461669921875,0.132421597838402,66.5182418823242,1.72197163105011,0.137503206729889,32.8871536254883,0.867578387260437,887.495910644531,0.618373572826385,0.491883605718613,0.508116364479065,519.781494140625,-1.29283833503723,503.176055908203,1.25153601169586 +InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,467.347717285156,-0.0341440364718437,0.0260527487844229,-24.3820686340332,18.6041259765625,0.160772353410721,421.830749511719,51.6626930236816,88.9371490478516,0.124545335769653,69.9333038330078,0.0274716839194298,0.13330814242363,13.2851047515869,0.875454664230347,625.157409667969,0.448582649230957,0.827230989933014,0.172769024968147,123.373420715332,-0.338853895664215,590.721130371094,1.62245762348175 +InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,97.490379333496,-0.0962453559041023,0.0474328361451626,-38.9031715393066,19.1727447509766,0.274479508399963,101.395378112793,12.7768630981445,147.697219848633,0.365398794412613,24.9851379394531,13.7967672348022,0.198022246360779,7.74978256225586,0.634601235389709,256.511077880859,1.40742230415344,0.620594263076782,0.37940576672554,153.358963012695,-0.48009666800499,250.849334716797,0.78529441356659 +InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,-53.3097763061523,-0.092120110988617,0.0496852286159992,-42.1508560180664,22.7341766357422,0.270457625389099,92.4861297607422,8.58403491973877,133.63981628418,0.29206794500351,27.9979648590088,7.04762840270996,0.243359208106995,10.4023427963257,0.70793205499649,323.924285888672,5.40324306488037,0.441746115684509,0.558253884315491,255.436935424805,-0.67615419626236,202.127151489258,0.535040557384491 +InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,22.3436126708984,-0.0665799155831337,0.027229780331254,-31.1180763244629,12.7266368865967,0.242245644330978,114.44319152832,22.093656539917,29.3528003692627,0.0628029480576515,34.8903427124023,3.51153016090393,0.231343492865562,5.948166847229,0.937197029590607,438.026550292969,0.254886478185654,0.523903071880341,0.476096928119659,222.517868041992,-0.612238049507141,244.861480712891,0.673714518547058 +InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-48.844310760498,-0.0484678819775581,0.0239932052791119,-32.2221069335938,15.9510087966919,0.145919770002365,204.752365112305,28.9706916809082,13.1769847869873,0.0198205709457397,40.7893104553223,0.614569962024689,0.280433714389801,10.6044473648071,0.98017942905426,651.636596679688,3.69527077674866,0.463264644145966,0.536735355854034,356.828948974609,-0.713311314582825,307.984619140625,0.615670144557953 +InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,52.3995742797852,-0.024473050609231,0.0351202450692654,-9.53142642974854,13.6781482696533,0.0995416045188904,86.0458984375,10.9320697784424,0.0,0.0,27.7879295349121,1.34609317779541,0.100572310388088,5.32717657089233,1.0,389.466217041016,1.41056478023529,0.567270994186401,0.432728976011276,168.533325195312,-0.268321514129639,220.932891845703,0.351746767759323 +InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-210.410919189453,-0.0856339484453201,0.0265708584338427,-50.377140045166,15.6312294006348,0.19281043112278,111.148681640625,14.7152423858643,75.2333526611328,0.127885967493057,38.3447570800781,5.97972297668457,0.184768676757812,9.19561290740967,0.872114062309265,513.051330566406,2.40855479240417,0.32116574048996,0.67883425951004,399.347808837891,-0.766506493091583,188.936889648438,0.362644672393799 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,113.849029541016,-0.0819663405418396,0.09063059091568,-26.1098384857178,28.8697776794434,0.288775503635406,68.8678894042969,7.21924209594727,85.9421920776367,0.269797414541245,11.9207582473755,16.4829616546631,0.196890890598297,9.1962776184082,0.730202555656433,232.601226806641,8.46734428405762,0.678702533245087,0.321297466754913,102.347198486328,-0.309116214513779,216.196228027344,0.652971088886261 +InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-131.077117919922,-0.09565931558609,0.0426672697067261,-37.3630523681641,16.6651782989502,0.46854367852211,50.6798095703125,4.53962087631226,69.0100173950195,0.17668391764164,19.9023780822754,13.4903717041016,0.286295801401138,6.50916147232056,0.823316097259521,321.574554443359,11.5142116546631,0.332203924655914,0.667796075344086,260.830841064453,-0.508379399776459,129.75373840332,0.252900004386902 +InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,352.289093017578,-0.0225340723991394,0.028291204944253,-20.0429172515869,25.163595199585,0.179410561919212,552.231811523438,33.6617622375488,44.2910652160645,0.0497960485517979,50.4982376098633,0.0,0.198905199766159,22.3817443847656,0.950203955173492,845.158386230469,3.25275611877441,0.69803774356842,0.30196225643158,268.580169677734,-0.43839767575264,620.869262695312,1.01343166828156 +InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,315.364929199219,-0.0287180915474892,0.0362401753664017,-25.3994750976562,32.052318572998,0.239826425909996,530.579406738281,28.3665542602539,9.33277988433838,0.0105521725490689,50.4314460754395,1.05864751338959,0.0527256280183792,28.3484020233154,0.989447832107544,875.108825683594,0.358160376548767,0.678284764289856,0.321715235710144,284.538330078125,-0.461253821849823,599.903259277344,0.972479462623596 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-86.181510925293,-0.0620265901088715,0.0192850716412067,-24.4829006195068,7.61213064193726,0.194819450378418,60.8918228149414,9.0712423324585,0.0,0.0,21.7287578582764,8.66079711914062,0.202244848012924,3.00463151931763,1.0,394.716217041016,0.604231178760529,0.390831053256989,0.609168946743011,240.448867797852,-0.396213889122009,154.267349243164,0.254203170537949 +InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,-48.1515998840332,-0.0659401565790176,0.0376331619918346,-48.9774551391602,27.9522609710693,0.200257673859596,257.960876464844,16.4908638000488,83.9859466552734,0.113073386251926,34.9871368408203,2.00749516487122,0.250377357006073,20.7617111206055,0.886926591396332,658.770141601562,1.13386034965515,0.467585861682892,0.532414138317108,395.453857421875,-0.749995470046997,347.30224609375,0.658673882484436 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,162.876815795898,-0.0573295541107655,0.0376464538276196,-27.4922161102295,18.053243637085,0.230232909321785,154.036209106445,16.6800708770752,88.4561996459961,0.184457823634148,27.4759292602539,2.07849669456482,0.214623674750328,8.65737915039062,0.815542161464691,391.0908203125,0.283484250307083,0.669823586940765,0.330176383256912,158.335098266602,-0.451899617910385,321.2119140625,0.916761636734009 +InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,172.483489990234,-0.0454215109348297,0.0228746496140957,-36.7891426086426,18.5273170471191,0.166620895266533,397.860778808594,34.1001739501953,101.316101074219,0.12508936226368,54.4178237915039,0.170826256275177,0.148996785283089,15.0061950683594,0.874910652637482,708.633666992188,0.477946281433105,0.606477916240692,0.39352211356163,318.733123779297,-0.705176413059235,491.216613769531,1.08678495883942 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,298.265411376953,-0.038994736969471,0.030120175331831,-26.97633934021,20.8369674682617,0.18797579407692,342.458892822266,29.7985534667969,77.385383605957,0.11186183989048,46.0374450683594,3.16917562484741,0.177267998456955,14.4148969650269,0.888138175010681,614.408935546875,0.735878825187683,0.715573728084564,0.284426242113113,196.764465332031,-0.47173810005188,495.029876708984,1.1868222951889 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,172.754638671875,-0.0155078442767262,0.0305081643164158,-5.49893808364868,10.8179121017456,0.127306953072548,93.4958953857422,13.118483543396,0.0,0.0,23.841516494751,1.74958717823029,0.127917096018791,3.83593153953552,1.0,354.590759277344,1.72617089748383,0.743597209453583,0.256402790546417,90.9180526733398,-0.124350547790527,263.672698974609,0.360630720853806 +InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,269.875549316406,-0.043093603104353,0.032506886869669,-34.9868698120117,26.391716003418,0.171221300959587,439.128570556641,33.0725173950195,76.3054504394531,0.0939860269427299,51.893482208252,1.40434217453003,0.128920406103134,21.4269275665283,0.90601396560669,735.575317382812,0.291914850473404,0.666203916072845,0.333796083927155,271.002624511719,-0.626928746700287,540.878173828125,1.25125014781952 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-247.17268371582,-0.12006713449955,0.0293107107281685,-45.800163269043,11.1807069778442,0.362385421991348,25.611234664917,3.19320702552795,57.0122413635254,0.149460092186928,22.9287929534912,10.0623168945312,0.221260190010071,4.26493215560913,0.850539922714233,324.4423828125,6.47083139419556,0.176012992858887,0.823987007141113,314.313659667969,-0.809848010540009,67.1409759521484,0.172992751002312 +InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,235.128463745117,-0.0359577760100365,0.0292724315077066,-27.2447910308838,22.1793823242188,0.164218008518219,376.122955322266,32.0377616882324,32.4495506286621,0.0428270362317562,57.6602401733398,1.590092420578,0.201191753149033,16.805061340332,0.957172989845276,725.238891601562,1.66405594348907,0.655161738395691,0.344838291406631,261.279998779297,-0.560339868068695,496.408447265625,1.06459522247314 +InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,260.053558349609,-0.0260550379753113,0.0300745666027069,-15.0731754302979,17.3985252380371,0.242067709565163,242.560775756836,27.8113460540771,31.5481510162354,0.0545331835746765,46.626651763916,0.372265934944153,0.168674886226654,10.0652713775635,0.945466816425323,546.964782714844,0.0954827591776848,0.724760353565216,0.275239616632462,159.229675292969,-0.378339350223541,419.283233642578,0.99624240398407 +InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,250.343383789062,-0.057621244341135,0.0396270528435707,-38.7254753112793,26.6321277618408,0.186276659369469,309.962677001953,33.1565551757812,85.8995666503906,0.127813547849655,58.1174468994141,4.50920534133911,0.111945398151875,17.8986377716064,0.872186481952667,586.169799804688,0.211231902241707,0.686248183250427,0.313751816749573,210.862991333008,-0.636679828166962,461.206390380859,1.3925666809082 +InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,199.480773925781,-0.0455191656947136,0.0292291659861803,-24.9011173248291,15.9897232055664,0.264784634113312,204.192794799805,29.3245544433594,38.7882118225098,0.0709047392010689,45.9534454345703,2.51861572265625,0.158021047711372,8.74712753295898,0.929095268249512,508.258636474609,0.0,0.682325124740601,0.317674875259399,173.78303527832,-0.458597868680954,373.263824462891,0.985009789466858 +InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-85.9014739990234,-0.0849924013018608,0.024894542992115,-40.0711822509766,11.7369756698608,0.195450514554977,90.8910446166992,25.2584495544434,77.3136215209961,0.163984954357147,29.0055503845215,4.18578910827637,0.310289740562439,5.53360557556152,0.836015045642853,394.154174804688,1.01420485973358,0.408899962902069,0.591100037097931,278.684631347656,-0.867031872272491,192.783157348633,0.599778831005096 +InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-311.897338867188,-0.0643406510353088,0.0192746259272099,-63.5689659118652,19.0434513092041,0.149161353707314,333.999969482422,27.170726776123,152.927505493164,0.154783949255943,59.1452751159668,1.97954297065735,0.129923895001411,18.8150501251221,0.845216035842896,835.078796386719,0.539342939853668,0.342158228158951,0.657841801643372,649.951843261719,-1.35353791713715,338.054473876953,0.704005300998688 +InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,40.7674674987793,-0.0730293318629265,0.0365500040352345,-46.3478469848633,23.1963520050049,0.185599327087402,214.324890136719,22.2476902008057,129.788131713867,0.204504430294037,41.6143074035645,4.96323299407959,0.163991138339043,14.7214946746826,0.795495569705963,504.85888671875,1.23259472846985,0.532118201255798,0.467881768941879,296.939758300781,-0.845189988613129,337.707244873047,0.9612278342247 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,462.981536865234,-0.0174515694379807,0.0300558898597956,-14.3514375686646,24.7166996002197,0.201694160699844,528.504577636719,37.6853485107422,38.6055908203125,0.0469449982047081,46.2586517333984,1.55088555812836,0.195726349949837,20.3259754180908,0.953055024147034,783.752380371094,1.32262086868286,0.781496345996857,0.218503639101982,179.688201904297,-0.334121316671371,642.669738769531,1.19501256942749 +InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,135.440856933594,-0.0222394242882729,0.0263238102197647,-11.0270843505859,13.0522661209106,0.420945674180984,156.504302978516,24.6541042327881,8.34430694580078,0.0168287996202707,37.8338966369629,3.51250004768372,0.125902980566025,6.4717698097229,0.983171224594116,487.490661621094,0.110972538590431,0.636578559875488,0.363421440124512,180.197052001953,-0.294584482908249,315.637908935547,0.51600193977356 +InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,,,,,,19.7276916503906,,,35.3923072814941,,,,,,,,,,,, +InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,266.201354980469,-0.0564371533691883,0.0360098890960217,-36.8848419189453,23.5344791412354,0.157860830426216,300.556457519531,35.2959671020508,154.408538818359,0.236259073019028,55.7060317993164,3.35828590393066,0.129117384552956,15.3811006546021,0.763740956783295,499.1474609375,0.389814496040344,0.703656077384949,0.296343892812729,193.677322387695,-0.621438980102539,459.878662109375,1.47558069229126 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,387.532989501953,-0.00506427185609937,0.0325787626206875,-2.12545323371887,13.6731672286987,0.364110440015793,169.395202636719,25.8241405487061,6.33227252960205,0.0150877712294459,36.6558609008789,1.14746129512787,0.0588592812418938,5.73856925964355,0.98491221666336,413.363433837891,1.16146242618561,0.96168327331543,0.0383167006075382,16.0813541412354,-0.0290088336914778,403.614349365234,0.728071868419647 +InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,-93.7085113525391,-0.0494612269103527,0.026108069345355,-35.956241607666,18.9794750213623,0.231605246663094,230.173004150391,22.9453125,59.5814247131348,0.0819599106907845,49.0946884155273,3.47601532936096,0.189310237765312,13.7972841262817,0.918040096759796,667.376770019531,0.0,0.435547530651093,0.564452469348907,410.333343505859,-0.904011487960815,316.624816894531,0.697560846805573 +InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,233.494506835938,-0.060984380543232,0.0412772856652737,-27.9934978485107,18.9474029541016,0.192818626761436,158.943237304688,31.2716903686523,113.238792419434,0.246692895889282,29.4303092956543,3.67365002632141,0.279719978570938,8.6973762512207,0.753307104110718,345.788543701172,0.184911638498306,0.754336178302765,0.245663836598396,112.766418457031,-0.402242809534073,346.260925292969,1.23512804508209 +InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,405.858856201172,-0.0441297851502895,0.0485881380736828,-29.2704753875732,32.2276191711426,0.166773527860641,354.570587158203,36.7634162902832,139.624053955078,0.210504934191704,51.9745826721191,2.95895147323608,0.136126726865768,21.3759860992432,0.789495050907135,523.657531738281,5.2271032333374,0.805947601795197,0.194052368402481,128.711364746094,-0.367725968360901,534.570251464844,1.52725720405579 +InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,293.113067626953,-0.0426463969051838,0.0301859322935343,-35.0186386108398,24.7868614196777,0.198096320033073,457.478393554688,30.0689678192139,57.9616470336914,0.0705868452787399,51.8490333557129,1.00983893871307,0.171487107872963,20.3534698486328,0.929413139820099,763.177856445312,0.0647164583206177,0.678479433059692,0.321520537137985,264.013214111328,-0.498708099126816,557.126281738281,1.05238437652588 +InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,156.129730224609,-0.0470494851469994,0.0362950079143047,-48.0627899169922,37.0766944885254,0.145881503820419,601.515075683594,33.4991416931152,86.7972564697266,0.084967315196991,52.7548599243164,1.16742563247681,0.183580607175827,37.8752136230469,0.915032684803009,934.73974609375,3.06565546989441,0.576419055461884,0.423580974340439,432.70361328125,-0.964656591415405,588.833374023438,1.31272757053375 +InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,90.6379928588867,-0.0761319473385811,0.0386202223598957,-68.8468704223633,34.9246482849121,0.123649261891842,449.870544433594,32.7041053771973,194.709701538086,0.215313032269478,50.6938934326172,3.33123540878296,0.108797632157803,31.5827026367188,0.784686982631683,709.600158691406,1.65602481365204,0.550114452838898,0.449885547161102,406.835906982422,-1.21789836883545,497.473907470703,1.48923099040985 +InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,280.036193847656,-0.0571804009377956,0.0441533848643303,-43.669246673584,33.7203826904297,0.120164826512337,398.559753417969,36.6569328308105,117.180046081543,0.153435260057449,50.521068572998,1.39281833171844,0.100263960659504,25.7525959014893,0.846564769744873,646.530029296875,0.340541988611221,0.683339357376099,0.316660672426224,241.836944580078,-0.928602993488312,521.873107910156,2.00388312339783 +InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,156.79443359375,-0.0328945331275463,0.0461092814803123,-15.2181625366211,21.3317680358887,0.323155164718628,143.284881591797,15.3048982620239,27.1256885528564,0.0586330220103264,32.655101776123,7.06213712692261,0.125547036528587,9.86882305145264,0.941366970539093,435.509338378906,1.44422590732574,0.669458031654358,0.330541968345642,152.920288085938,-0.336281418800354,309.714721679688,0.681082308292389 +InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,83.1035232543945,-0.0562912039458752,0.0299849081784487,-31.6531867980957,16.8608570098877,0.178589627146721,181.462097167969,26.2247257232666,31.4976234436035,0.0560145564377308,49.0152740478516,0.0,0.244504541158676,9.48105239868164,0.94398546218872,530.813781738281,0.0,0.573894560337067,0.426105439662933,239.603958129883,-0.72545200586319,322.707458496094,0.977065563201904 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,-29.1918830871582,-0.0606393367052078,0.0243930816650391,-48.971134185791,19.6993732452393,0.199034810066223,314.305572509766,21.142276763916,19.052360534668,0.0235919076949358,41.8937225341797,2.13127541542053,0.241636574268341,15.9088249206543,0.976408064365387,788.527954101562,0.0,0.481926321983337,0.518073678016663,418.386077880859,-0.89343911409378,389.194213867188,0.831101596355438 +InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,-186.522521972656,-0.121835857629776,0.0430542938411236,-53.3421783447266,18.8500328063965,0.223618224263191,55.0115394592285,9.82682800292969,147.266815185547,0.336363822221756,25.0331726074219,8.56548881530762,0.193657428026199,8.25292110443115,0.663636207580566,290.553192138672,3.94040131568909,0.286987215280533,0.713012754917145,312.171264648438,-1.05131340026855,125.648750305176,0.423153042793274 +InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,13.3523826599121,-0.160705074667931,0.0791161209344864,-58.2103462219238,28.6573219299316,0.191934525966644,68.0193481445312,11.6196556091309,273.685302734375,0.75558078289032,20.7063446044922,4.84294462203979,0.155998602509499,10.3802118301392,0.24441921710968,88.5331573486328,1.40310049057007,0.51843136548996,0.481568604707718,174.433044433594,-0.985990643501282,187.785430908203,1.06146562099457 +InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,44.0273666381836,-0.0806389823555946,0.0605681352317333,-27.358512878418,20.5490455627441,0.297334164381027,65.0212097167969,7.95044898986816,115.653930664062,0.340888977050781,19.6915512084961,8.15443325042725,0.265142470598221,6.97170639038086,0.659111022949219,223.617614746094,2.48483514785767,0.564885139465332,0.435114860534668,147.622085571289,-0.479468107223511,191.649459838867,0.622466444969177 +InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,3.49846601486206,-0.0643421187996864,0.0278833210468292,-40.0148735046387,17.3408584594727,0.175284057855606,194.472610473633,25.5923118591309,15.409839630127,0.0247783288359642,43.4876861572266,0.0,0.270110368728638,10.7844181060791,0.975221693515778,606.498107910156,4.16235733032227,0.502812683582306,0.497187316417694,309.204742431641,-0.7671839594841,312.703216552734,0.77586418390274 +InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,-125.44312286377,-0.126942425966263,0.0478072986006737,-57.9315414428711,21.8173751831055,0.180160999298096,75.5089111328125,11.0430345535278,149.003601074219,0.326503962278366,25.176965713501,4.54074096679688,0.156022682785988,9.95659351348877,0.673496007919312,307.357147216797,0.471043467521667,0.36256143450737,0.637438535690308,290.901947021484,-1.16659379005432,165.45881652832,0.663533627986908 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,60.426929473877,-0.0497585795819759,0.0472857728600502,-17.3661231994629,16.5030937194824,0.51353257894516,71.447883605957,6.31924200057983,19.5269622802734,0.0559499599039555,17.8407573699951,10.0277309417725,0.210716232657433,5.75970554351807,0.944050014019012,329.480651855469,6.49809551239014,0.586569666862488,0.413430362939835,144.290344238281,-0.243487119674683,204.717269897461,0.345456391572952 +InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,-317.802673339844,-0.0340211540460587,0.00103441555984318,-11.145827293396,0.338889688253403,0.25,1.60727405548096,14.3599996566772,0.0,0.0,24.9200000762939,20.1342144012451,0.5,0.111025221645832,1.0,327.614654541016,0.849113583564758,0.0149748791009188,0.985025107860565,322.708648681641,-0.136084616184235,4.90598964691162,0.00206883111968637 +InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,150.162521362305,-0.0505889877676964,0.0314394719898701,-24.2140426635742,15.0482692718506,0.267842322587967,150.486434936523,20.094898223877,68.5417785644531,0.14320033788681,32.8611030578613,3.82917809486389,0.225141242146492,7.20274209976196,0.85679966211319,410.100799560547,0.594752609729767,0.656862914562225,0.343137115240097,164.240020751953,-0.448130011558533,314.402557373047,0.857849478721619 +InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,80.8872756958008,-0.0832909047603607,0.0529121905565262,-67.4092788696289,42.8230743408203,0.107488229870796,360.234222412109,29.337760925293,287.723175048828,0.355510741472244,62.6722373962402,2.17953372001648,0.0630701333284378,34.6577186584473,0.644489228725433,521.600280761719,2.07751321792603,0.549972176551819,0.450027853250504,364.218078613281,-1.56390130519867,445.105377197266,1.91121995449066 +InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,18.0064487457275,,,14.2235507965088,,,,,,,,,,,, +InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,290.146057128906,-0.0221017189323902,0.0245602037757635,-10.370530128479,11.5240955352783,0.316909849643707,178.153793334961,25.9889335632324,27.1913509368896,0.0579503290355206,33.3110656738281,7.02163124084473,0.309442311525345,5.40731573104858,0.94204968214035,442.026885986328,1.28456366062164,0.80918025970459,0.190819725394249,89.5360946655273,-0.161026939749718,379.682159423828,0.682842552661896 +InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-96.2590026855469,-0.0595101602375507,0.0122488178312778,-44.2447891235352,9.10678672790527,0.176739528775215,240.599960327148,25.5923118591309,0.0,0.0,41.7276878356934,0.0,0.277267694473267,6.7707405090332,1.0,743.48291015625,0.0,0.435264825820923,0.564735174179077,419.870971679688,-0.848919153213501,323.611968994141,0.654297173023224 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-165.710800170898,-0.0630123019218445,0.0244131200015545,-40.7452239990234,15.7860927581787,0.124397866427898,155.484619140625,11.9388628005981,0.0,0.0,41.5411376953125,8.82912158966064,0.265073329210281,10.2076559066772,1.0,646.623291015625,0.0,0.371864497661591,0.628135502338409,406.167053222656,-0.658474028110504,240.456253051758,0.389825314283371 +InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,202.005950927734,-0.030004320666194,0.0337147675454617,-8.46460723876953,9.51137256622314,0.617441117763519,68.2881088256836,13.5516910552979,22.9139919281006,0.0812227502465248,18.5683097839355,14.1480407714844,0.221564680337906,2.68328166007996,0.918777227401733,259.198974609375,3.66629552841187,0.858023166656494,0.141976833343506,40.0535049438477,-0.0757622644305229,242.059448242188,0.457861840724945 +InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,41.4119186401367,-0.0418696515262127,0.023419925943017,-38.5052452087402,21.5380363464355,0.181991517543793,441.916320800781,33.2133827209473,65.9786834716797,0.0717435777187347,60.2226181030273,2.10426211357117,0.15588952600956,19.8073635101318,0.928256392478943,853.667114257812,0.411811292171478,0.522515118122101,0.477484852075577,439.116943359375,-0.814885795116425,480.528839111328,0.891735434532166 +InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,145.232955932617,-0.0614093169569969,0.0525917075574398,-25.6352462768555,21.954345703125,0.209595710039139,117.445411682129,16.58127784729,85.5824508666992,0.205013036727905,28.0787239074707,7.0375075340271,0.1807641685009,9.16481590270996,0.794986963272095,331.866363525391,1.09147953987122,0.673952996730804,0.326047003269196,136.107925415039,-0.506554901599884,281.340881347656,1.04707050323486 +InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,107.315032958984,-0.0693014338612556,0.0417778119444847,-40.8452415466309,24.6232242584229,0.142557471990585,205.312423706055,30.9233112335205,69.551139831543,0.118006244301796,45.5766868591309,0.389748007059097,0.116432093083858,14.512565612793,0.881993770599365,519.834106445312,0.117050305008888,0.591039776802063,0.408960193395615,241.035110473633,-1.01089119911194,348.350128173828,1.46096587181091 +InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,125.763694763184,-0.0748775079846382,0.0379913561046124,-30.8438720703125,15.6495666503906,0.304835230112076,110.743423461914,15.9924840927124,117.917961120605,0.286261171102524,28.0075168609619,10.6433486938477,0.248006895184517,6.44643831253052,0.713738799095154,294.006439208984,0.327578246593475,0.652653872966766,0.347346156835556,143.080352783203,-0.41065838932991,268.844055175781,0.771615862846375 +InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,-217.363525390625,-0.0777724608778954,0.0851539671421051,-28.5764408111572,31.2886753082275,0.405199259519577,27.5711421966553,2.46300005912781,75.0364837646484,0.204216197133064,8.85700035095215,20.6753559112549,1.0,11.4966011047363,0.795783817768097,292.399993896484,75.0364837646484,0.204216197133064,0.795783817768097,292.399993896484,-0.331825524568558,75.0364837646484,0.0851539671421051 +InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,-84.527847290039,-0.05933678150177,0.0292524360120296,-31.953239440918,15.7526254653931,0.227770626544952,122.235198974609,18.9342765808105,64.6110992431641,0.119982033967972,29.607723236084,5.59797763824463,0.283025085926056,8.48289012908936,0.880017936229706,473.895355224609,0.0,0.421516388654709,0.578483581542969,311.517150878906,-0.851738035678864,226.989303588867,0.62062531709671 +InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,239.976791381836,-0.0262015517801046,0.0215563662350178,-13.5521812438965,11.1495590209961,0.326492071151733,195.823867797852,31.1249332427979,24.5982608795166,0.0475578531622887,37.7830657958984,3.1706600189209,0.316086024045944,5.7668662071228,0.952442169189453,492.629913330078,0.0696505904197693,0.731983482837677,0.268016517162323,138.625686645508,-0.255152612924576,378.602478027344,0.696850717067719 +InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,70.4122314453125,-0.0780152678489685,0.0556494928896427,-43.1715316772461,30.7949180603027,0.205211356282234,172.592864990234,18.4900703430176,122.728370666504,0.22178241610527,32.7059288024902,2.78627157211304,0.323438435792923,17.041072845459,0.778217554092407,430.644470214844,6.27594041824341,0.563620984554291,0.436379045248032,241.480316162109,-0.668925642967224,311.892547607422,0.863974869251251 +InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,220.453628540039,-0.036811500787735,0.0285300072282553,-13.2635555267334,10.2796497344971,0.444196999073029,104.627517700195,19.3361053466797,42.3792190551758,0.117618732154369,24.2238941192627,1.94931948184967,0.192425072193146,3.70386147499084,0.88238126039505,317.930877685547,0.43570864200592,0.805922091007233,0.194077923893929,69.9282379150391,-0.134770169854164,290.381866455078,0.559642493724823 +InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-212.067596435547,-0.0969970896840096,0.0431852340698242,-66.2338714599609,29.4887752532959,0.168365985155106,160.733367919922,15.8114490509033,154.313491821289,0.225986480712891,38.2685508728027,4.39210271835327,0.214147239923477,20.13623046875,0.774013519287109,528.530395507812,0.0,0.344717353582382,0.655282616615295,447.455749511719,-1.27512359619141,235.388153076172,0.670790314674377 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,165.059097290039,-0.031094329431653,0.0222117472440004,-11.5870695114136,8.27704238891602,0.265893131494522,100.185256958008,13.2812767028809,0.0,0.0,20.5987224578857,10.6012678146362,0.208365708589554,3.0843780040741,1.0,372.642547607422,0.471803069114685,0.721471071243286,0.278528928756714,103.791725158691,-0.13309308886528,268.850830078125,0.34474989771843 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-6.66940498352051,-0.0465525686740875,0.0308095030486584,-13.1129503250122,8.67843627929688,0.337058454751968,38.7326316833496,5.88603496551514,0.0,0.0,16.0739650726318,23.8549060821533,0.187653392553329,2.44454622268677,1.0,281.680511474609,0.920625567436218,0.488161414861679,0.511838614940643,144.174957275391,-0.198028191924095,137.505554199219,0.188867583870888 +InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,361.948181152344,-0.0518992058932781,0.0362597666680813,-32.4400863647461,22.6645069122314,0.211255982518196,308.469177246094,44.686279296875,136.23828125,0.21796053647995,71.3177185058594,7.08723735809326,0.13934063911438,14.1666631698608,0.78203946352005,488.821105957031,0.705514132976532,0.78953105211258,0.210468962788582,131.555603027344,-0.390999883413315,493.503784179688,1.46675562858582 +InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,292.9541015625,-0.0427680872380733,0.0398195907473564,-36.8360366821289,34.296501159668,0.162616550922394,497.076721191406,33.1565551757812,80.7789306640625,0.093787521123886,56.7974472045898,0.745612740516663,0.167861729860306,29.5394821166992,0.906212508678436,780.518310546875,0.786574721336365,0.670065641403198,0.329934388399124,284.171569824219,-0.723609387874603,577.125671386719,1.46958243846893 +InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,-46.7517929077148,-0.0995505079627037,0.0300818309187889,-38.0138282775879,11.4868879318237,0.237977474927902,63.9803047180176,22.27565574646,83.660659790039,0.219090312719345,25.7523441314697,4.94067239761353,0.221727967262268,4.38632202148438,0.780909657478333,298.194030761719,0.293150901794434,0.438783258199692,0.561216711997986,214.303237915039,-0.885941982269287,167.55143737793,0.692667365074158 +InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,233.426025390625,-0.0571143738925457,0.0468082204461098,-31.1698150634766,25.545295715332,0.151823908090591,212.613555908203,29.0601406097412,121.546813964844,0.222717717289925,44.7818603515625,3.62332153320312,0.127113193273544,13.9411869049072,0.777282297611237,424.196990966797,0.455719351768494,0.71386045217514,0.28613954782486,156.158889770508,-0.632234215736389,389.584899902344,1.5772967338562 +InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,-187.770294189453,-0.081895463168621,0.0169080905616283,-54.1310272216797,11.1758594512939,0.169446989893913,156.389419555664,22.7326908111572,0.0,0.0,40.1473083496094,0.0,0.262456744909286,7.38698720932007,1.0,660.97705078125,0.0,0.357960045337677,0.642039954662323,424.373687744141,-1.01958870887756,236.603393554688,0.568456888198853 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,85.8958206176758,-0.0287505425512791,0.0296598095446825,-12.6613836288452,13.0618133544922,0.471282511949539,115.884368896484,13.5516910552979,17.6125545501709,0.0399932973086834,25.6083087921143,8.30048847198486,0.19353649020195,5.7522611618042,0.960006713867188,422.775085449219,4.09304094314575,0.597522974014282,0.402477025985718,177.245910644531,-0.25809508562088,263.141723632812,0.383171528577805 +InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,-190.263748168945,-0.0820790603756905,0.106978215277195,-29.1115779876709,37.9427452087402,0.345452934503555,29.1568775177002,3.24600005149841,82.206771850586,0.23177906870842,7.23400020599365,18.1401920318604,1.0,13.4574298858643,0.768220901489258,272.470520019531,82.206771850586,0.23177906870842,0.768220901489258,272.470520019531,-0.354574292898178,82.206771850586,0.106978215277195 +InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,37.9174766540527,-0.0653906613588333,0.0422849059104919,-37.4730491638184,24.2319679260254,0.24654084444046,175.065887451172,16.5984840393066,81.1685485839844,0.141639530658722,45.2835159301758,2.98401141166687,0.139135599136353,13.886474609375,0.858360469341278,491.895690917969,1.99144291877747,0.533083081245422,0.466916918754578,267.573394775391,-0.710994184017181,305.490844726562,0.811748266220093 +InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,119.219825744629,-0.0476227477192879,0.0284636504948139,-21.6724987030029,12.9534406661987,0.254872262477875,130.67985534668,19.2588977813721,37.9090270996094,0.0833005905151367,35.3391036987305,2.56224083900452,0.20617114007473,5.894944190979,0.916699409484863,417.178100585938,0.194514125585556,0.630985736846924,0.369014292955399,167.933654785156,-0.418930381536484,287.153472900391,0.716338336467743 +InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,242.840576171875,-0.0612051971256733,0.0384714677929878,-35.8927268981934,22.5609264373779,0.160077944397926,243.156463623047,33.1095542907715,154.525054931641,0.263500064611435,54.372444152832,3.2732458114624,0.130930811166763,13.2304639816284,0.736499905586243,431.907623291016,0.395289331674576,0.707048952579498,0.292951017618179,171.796051025391,-0.605815589427948,414.636627197266,1.46215999126434 +InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,254.325729370117,-0.0167690552771091,0.0388663224875927,-9.27498149871826,21.4970016479492,0.207017943263054,223.294281005859,22.3177261352539,3.15141010284424,0.00569771183654666,44.1222724914551,0.542649209499359,0.0632284507155418,11.8900136947632,0.994302272796631,549.949584960938,0.0,0.72990894317627,0.27009105682373,149.387634277344,-0.298301219940186,403.71337890625,0.80614560842514 +InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,107.774436950684,-0.0912983268499374,0.0474766492843628,-47.8038711547852,24.8588085174561,0.202075392007828,165.294250488281,15.9924840927124,197.705490112305,0.377588272094727,29.6115169525146,7.15331315994263,0.165758773684502,13.0160903930664,0.622411727905273,325.895233154297,0.71937882900238,0.602916598320007,0.39708337187767,207.913146972656,-0.70283180475235,315.687591552734,1.06715369224548 +InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,-83.3079986572266,-0.0638893991708755,0.0263845212757587,-24.9112606048584,10.2876482009888,0.203294321894646,59.7743797302246,6.88482809066772,0.0,0.0,18.6351718902588,9.14176559448242,0.203030183911324,4.01128005981445,1.0,389.912261962891,1.40470564365387,0.393170833587646,0.606829166412354,236.610137939453,-0.378241419792175,153.302124023438,0.245066478848457 +InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,148.201278686523,-0.0686184242367744,0.0416250228881836,-57.537467956543,34.9031372070312,0.149744272232056,413.686706542969,26.2666912078857,113.221282958984,0.135026216506958,44.9873085021973,1.04907846450806,0.188470810651779,29.2667465209961,0.864973783493042,725.292053222656,2.66129183769226,0.588371455669403,0.411628544330597,345.156036376953,-0.913254916667938,493.357299804688,1.30538356304169 +InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-84.3647003173828,-0.101976864039898,0.0317510515451431,-60.5313339233398,18.8467597961426,0.189888775348663,151.129516601562,13.9872417449951,127.794662475586,0.2152950912714,33.5287590026855,3.07163977622986,0.179058328270912,11.1870431900024,0.78470492362976,465.784423828125,0.501171708106995,0.428935587406158,0.571064412593842,338.971893310547,-0.94739282131195,254.607208251953,0.711601853370667 +InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,131.123519897461,-0.0774731934070587,0.0683491080999374,-28.3170528411865,24.9821281433105,0.305978894233704,90.7612915039062,11.3652772903442,117.549308776855,0.321605503559113,24.1187229156494,6.35245656967163,0.172405213117599,9.1311616897583,0.678394496440887,247.958450317383,3.72242140769958,0.67937171459198,0.320628255605698,117.192115783691,-0.40502455830574,248.315643310547,0.858197093009949 +InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,179.013916015625,-0.0460443198680878,0.0423591323196888,-23.0298309326172,21.1866245269775,0.302229881286621,169.851699829102,19.1368980407715,44.9396476745605,0.0898493602871895,37.3391036987305,11.370062828064,0.0859557464718819,10.5968418121338,0.910150647163391,455.226959228516,0.0162191540002823,0.678954303264618,0.321045696735382,160.57633972168,-0.393028080463409,339.590270996094,0.831184148788452 +InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,47.6214408874512,-0.0517682917416096,0.0353012941777706,-19.0913543701172,13.0185766220093,0.415920585393906,76.7821044921875,9.34165573120117,18.4961261749268,0.0501542687416077,21.4583435058594,7.69291973114014,0.176108047366142,4.8010516166687,0.949845731258392,350.28857421875,1.15751731395721,0.564565360546112,0.435434639453888,160.581619262695,-0.316340446472168,208.203063964844,0.410153090953827 +InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,152.294418334961,-0.0574605911970139,0.0319468416273594,-36.274227142334,20.1676826477051,0.191894248127937,247.333618164062,31.8441047668457,98.2484130859375,0.155631497502327,47.0398941040039,1.75970757007599,0.20893207192421,12.7316312789917,0.844368517398834,533.040344238281,1.34040892124176,0.620621860027313,0.379378169775009,239.497161865234,-0.635792076587677,391.791595458984,1.04008746147156 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,92.4317016601562,-0.0765115991234779,0.0509365685284138,-26.9386653900146,17.9340553283691,0.330432623624802,78.2542495727539,11.6196556091309,108.681968688965,0.30868011713028,21.8203449249268,11.4335708618164,0.268591731786728,6.31433057785034,0.69131988286972,243.404083251953,1.82451915740967,0.631262958049774,0.368737071752548,129.827178955078,-0.402177006006241,222.258880615234,0.688510775566101 +InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,401.272094726562,-0.0200119316577911,0.0303065255284309,-14.6731700897217,22.2213840484619,0.174070820212364,415.917144775391,39.9429664611816,34.1390228271484,0.0465603433549404,53.2410316467285,0.565136671066284,0.162064149975777,16.2931861877441,0.95343965291977,699.08203125,0.183481156826019,0.773636519908905,0.226363509893417,165.974502563477,-0.413177281618118,567.24658203125,1.412104845047 +InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,298.080780029297,-0.0257528014481068,0.0336118154227734,-12.8532056808472,16.7756328582764,0.171136468648911,198.93603515625,29.151725769043,55.2260894775391,0.11065150052309,37.3662757873535,1.11392509937286,0.237855464220047,8.37270736694336,0.88934850692749,443.873229980469,0.493695437908173,0.798618733882904,0.201381295919418,100.509269714355,-0.29290446639061,398.590057373047,1.16157245635986 +InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,494.277313232422,-0.0505071617662907,0.0395331345498562,-40.7741928100586,31.9149112701416,0.13060274720192,525.376647949219,55.077522277832,171.658477783203,0.212634071707726,77.724479675293,2.60731220245361,0.0881723538041115,25.7647552490234,0.787365913391113,635.636779785156,0.280063062906265,0.806131660938263,0.193868309259415,156.508972167969,-0.575050890445709,650.786254882812,2.39114236831665 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,97.290512084961,-0.0460689626634121,0.0366856642067432,-14.8811645507812,11.8501787185669,0.382344335317612,67.8840942382812,12.641655921936,15.5722856521606,0.0482085272669792,19.0383434295654,1.67788457870483,0.249167785048485,3.82783651351929,0.95179146528244,307.447021484375,0.893302917480469,0.650595486164093,0.349404484033585,112.864402770996,-0.291249364614487,210.154907226562,0.542309939861298 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,48.7515296936035,-0.0578276328742504,0.0226175561547279,-30.8206920623779,12.0545959472656,0.251945078372955,155.022933959961,23.4725189208984,65.8910446166992,0.123628735542297,34.0294799804688,4.85037422180176,0.157146871089935,6.42479991912842,0.876371264457703,467.084106445312,0.296523451805115,0.54573529958725,0.454264730215073,242.11181640625,-0.657389342784882,290.863342285156,0.789760947227478 +InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,-111.199394226074,-0.074359692633152,0.0294158402830362,-61.8688125610352,24.4745903015137,0.148322567343712,299.869201660156,31.3809337615967,145.474472045898,0.174844741821289,67.0950698852539,2.15004563331604,0.127829790115356,20.3633689880371,0.825155258178711,686.546325683594,0.430147975683212,0.43317511677742,0.566824913024902,471.610107421875,-1.18421971797943,360.410705566406,0.904996454715729 +InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,110.104148864746,-0.0678797960281372,0.059546984732151,-34.6338157653809,30.3822269439697,0.233461573719978,158.252456665039,14.2392768859863,136.757720947266,0.26803532242775,33.7207221984863,8.51701068878174,0.195346176624298,15.5017032623291,0.731964707374573,373.465026855469,3.27441811561584,0.607898116111755,0.392101883888245,200.059310913086,-0.603822648525238,310.163452148438,0.936141014099121 +InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,121.728698730469,-0.0171505082398653,0.0344059467315674,-5.0746865272522,10.1804218292236,0.157267838716507,61.7850723266602,8.74565601348877,0.0,0.0,17.6543445587158,2.24542117118835,0.157976180315018,3.01229858398438,1.0,295.891326904297,3.38641929626465,0.705698311328888,0.294301688671112,87.0813140869141,-0.11554016917944,208.810012817383,0.277050763368607 +InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,438.988098144531,-0.0204320382326841,0.0480698943138123,-15.9674129486084,37.566089630127,0.161730065941811,476.894653320312,35.9321403503418,57.2469291687012,0.0732536613941193,46.6918601989746,2.06343817710876,0.154849767684937,29.3574848175049,0.926746308803558,724.242004394531,4.11165952682495,0.780866503715515,0.219133526086807,171.250427246094,-0.418194144964218,610.238525390625,1.49020457267761 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,-251.000030517578,-0.128369942307472,0.0321134552359581,-59.6728782653809,14.9279670715332,0.25131094455719,49.7043724060059,3.0,110.652786254883,0.238039314746857,25.0,13.900426864624,0.15365169942379,6.9392786026001,0.761960685253143,354.198089599609,7.10807609558105,0.230020895600319,0.769979119300842,357.925445556641,-0.784656941890717,106.925415039062,0.234405711293221 +InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,183.123474121094,-0.0485448092222214,0.0369648188352585,-22.8150291442871,17.3726806640625,0.268659442663193,153.472091674805,25.1937255859375,82.5619125366211,0.175671592354774,34.546272277832,8.14843845367432,0.251579195261002,8.16479015350342,0.824328422546387,387.416839599609,2.07289862632751,0.694821000099182,0.305178970098495,143.427642822266,-0.36817792057991,326.551116943359,0.838254809379578 +InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,,,,,,,,36.5841064453125,,,47.9558944702148,,,,,,,,,,,, +InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-318.581817626953,-0.113492585718632,0.0149213541299105,-65.9684753417969,8.67315673828125,0.13970097899437,76.3413314819336,9.9192419052124,1.32084333896637,0.0022723872680217,39.0407562255859,8.45933437347412,0.191200703382492,5.04134225845337,0.997727632522583,579.937194824219,0.252546161413193,0.225954920053482,0.77404510974884,449.919921875,-0.928875923156738,131.338104248047,0.271152257919312 +InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-110.094360351562,-0.0831534266471863,0.0325892977416515,-38.0807571411133,14.9245204925537,0.229636758565903,79.6533660888672,11.8088283538818,96.8894271850586,0.211568489670753,30.6511726379395,7.62540006637573,0.277622014284134,6.83479976654053,0.788431525230408,361.068328857422,0.0,0.37979856133461,0.620201408863068,284.026062011719,-0.738006711006165,173.931686401367,0.451940089464188 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,193.425109863281,-0.0466240383684635,0.033381711691618,-15.3562068939209,10.9946813583374,0.673323392868042,86.0932846069336,11.8900699615479,47.8729705810547,0.145350441336632,18.0299301147461,32.2339935302734,0.298523545265198,3.62123489379883,0.854649543762207,281.489440917969,9.42571640014648,0.793635666370392,0.206364348530769,67.9686584472656,-0.0916916728019714,261.393768310547,0.352627694606781 +InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,47.6238708496094,-0.0712304338812828,0.0469047911465168,-36.6419219970703,24.128475189209,0.238341644406319,144.559997558594,17.3814830780029,138.594009399414,0.269421190023422,43.660514831543,2.7625937461853,0.134508371353149,12.4120225906372,0.730578780174255,375.819854736328,3.2195999622345,0.546289443969727,0.453710556030273,233.395004272461,-0.71465140581131,281.018859863281,0.86047488451004 +InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,54.1444969177246,-0.0616551972925663,0.0293694324791431,-39.1951446533203,18.6705951690674,0.186596125364304,219.277160644531,28.4317264556885,58.5672721862793,0.0921281576156616,49.8462753295898,1.43479239940643,0.155044466257095,11.8691816329956,0.907871842384338,577.14794921875,0.258424788713455,0.542585492134094,0.457414507865906,290.785369873047,-0.833562791347504,344.929870605469,0.988772928714752 +InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,237.903793334961,-0.054434958845377,0.0473265051841736,-35.967041015625,31.27024269104,0.137586772441864,296.880462646484,30.506519317627,114.207443237305,0.172849297523499,57.3654823303223,1.66136562824249,0.114425502717495,20.661319732666,0.827150702476501,546.526794433594,0.0215911660343409,0.68002986907959,0.31997013092041,211.415222167969,-0.826613128185272,449.319030761719,1.75679409503937 +InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,153.167587280273,-0.052335012704134,0.0374528355896473,-29.691068649292,21.2480068206787,0.229582443833351,204.378036499023,25.7773475646973,55.056884765625,0.0970461145043373,48.8646545410156,2.88990545272827,0.125223264098167,12.0545682907104,0.902953863143921,512.270141601562,1.77015471458435,0.634990572929382,0.36500945687294,207.079727172852,-0.614065706729889,360.247314453125,1.0682624578476 +InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,-167.827011108398,-0.125451251864433,0.0484006106853485,-52.2726821899414,20.1674308776855,0.223513722419739,51.8451042175293,6.15762090682983,128.25944519043,0.307814866304398,22.9043788909912,8.3768892288208,0.213192000985146,8.4033088684082,0.692185163497925,288.417785644531,1.96444809436798,0.298612684011459,0.701387345790863,292.252105712891,-1.02437949180603,124.425102233887,0.436125218868256 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-21.5709934234619,-0.0784631669521332,0.0270997863262892,-35.4461708068848,12.2424793243408,0.230439200997353,97.1691360473633,16.1816558837891,87.8145523071289,0.194385096430779,33.3183441162109,7.92767715454102,0.273214757442474,5.53060817718506,0.80561488866806,363.941009521484,0.0,0.476125359535217,0.523874640464783,236.663269042969,-0.633404552936554,215.09228515625,0.575672030448914 +InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,209.773406982422,-0.0371417887508869,0.0330191776156425,-26.2154502868652,23.305627822876,0.243584915995598,323.122833251953,30.6097965240479,93.7609558105469,0.132839575409889,57.234203338623,6.18088674545288,0.147323623299599,16.4495983123779,0.867160439491272,612.059997558594,3.19065928459167,0.648602426052094,0.351397573947906,248.02375793457,-0.51949554681778,457.797180175781,0.9588742852211 +InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,4.53565788269043,-0.0648544728755951,0.034732460975647,-56.3744049072266,30.1910076141357,0.140498638153076,379.764434814453,25.6525192260742,83.0858383178711,0.0955839529633522,64.6894836425781,2.20468425750732,0.0862621292471886,26.243371963501,0.904416024684906,786.158813476562,0.721335530281067,0.502608954906464,0.497391045093536,432.3544921875,-1.26551425457001,436.890167236328,1.2787903547287 +InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,218.552200317383,-0.0442589819431305,0.0403564758598804,-25.9100475311279,23.6254463195801,0.226943075656891,235.329956054688,25.7773475646973,38.8232688903809,0.0663170740008354,47.1046524047852,2.32024598121643,0.125015407800674,13.8307828903198,0.933682918548584,546.595642089844,0.71075838804245,0.686663091182709,0.313336908817291,183.433364868164,-0.528990864753723,401.985565185547,1.15925848484039 +InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,38.2040328979492,-0.058208666741848,0.0245335176587105,-24.7104053497314,10.4148273468018,0.435182571411133,98.215232849121,14.6316909790039,47.6980743408203,0.112359188497066,29.2503089904785,15.0581092834473,0.26457804441452,4.42124223709106,0.887640833854675,376.816131591797,3.46498107910156,0.544997334480286,0.455002635717392,193.155090332031,-0.374686181545258,231.359115600586,0.448795139789581 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,206.624313354492,-0.0434247963130474,0.0315764285624027,-22.9593753814697,16.6949577331543,0.216043516993523,194.392959594727,21.0528984069824,70.2220306396484,0.132816225290298,33.6631011962891,1.17516076564789,0.203545659780502,8.8268871307373,0.867183804512024,458.493743896484,0.422481626272202,0.695402085781097,0.304597944021225,161.04573059082,-0.439960151910782,367.670043945312,1.00443613529205 +InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,-74.7774505615234,-0.0921981260180473,0.0454214289784431,-40.0725135803223,19.7417316436768,0.420676082372665,78.203254699707,6.51962089538574,100.855773925781,0.232047185301781,22.3223781585693,11.7647304534912,0.256668001413345,8.58044338226318,0.767952799797058,333.778991699219,2.92418122291565,0.413976699113846,0.586023330688477,254.706115722656,-0.497576087713242,179.928665161133,0.351496070623398 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,179.631057739258,-0.0375853888690472,0.0278198234736919,-14.0229969024658,10.3794937133789,0.584441304206848,103.110595703125,17.2716903686523,2.82743334770203,0.00757827935740352,20.7483081817627,1.65246880054474,0.10148011893034,3.87255811691284,0.992421746253967,370.269592285156,0.0574454292654991,0.740729689598083,0.259270310401917,96.7329788208008,-0.154989928007126,276.364044189453,0.442802906036377 +InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,-15.7486400604248,-0.0811558961868286,0.0345264449715614,-34.2573738098145,14.5742378234863,0.273010402917862,85.767951965332,13.1328630447388,101.539909362793,0.240548580884933,26.4271373748779,1.72605586051941,0.236988395452499,6.15204954147339,0.759451448917389,320.578186035156,0.491895735263824,0.481345683336258,0.51865428686142,218.933364868164,-0.631043910980225,203.184722900391,0.585650742053986 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,313.896697998047,-0.0419274233281612,0.0450155101716518,-22.8800849914551,24.5652751922607,0.240300014615059,234.545822143555,21.5501041412354,110.279998779297,0.202086493372917,34.6278953552246,1.30710315704346,0.202323764562607,13.4054412841797,0.797913491725922,435.426940917969,2.06155037879944,0.787605583667755,0.212394446134567,115.905120849609,-0.297463864088058,429.801818847656,1.10306179523468 +InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,116.108985900879,-0.0252286233007908,0.0322887003421783,-15.7348766326904,20.1381855010986,0.231572359800339,230.703598022461,21.522518157959,28.210054397583,0.0452307835221291,41.3974800109863,5.48037672042847,0.17748561501503,12.5600137710571,0.95476919412613,595.481384277344,0.435371309518814,0.593082070350647,0.406917929649353,253.791229248047,-0.490736246109009,369.900207519531,0.715247094631195 +InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,191.502944946289,-0.0251380819827318,0.0423152893781662,-8.89732933044434,14.9770002365112,0.443858057260513,96.5262603759766,13.5516910552979,15.5214309692383,0.0438534989953041,25.6083087921143,6.88931226730347,0.160715565085411,5.30093383789062,0.956146478652954,338.416839599609,3.74023604393005,0.770531535148621,0.229468435049057,81.2176666259766,-0.169154614210129,272.720611572266,0.56800389289856 +InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,596.379028320312,-0.0305007211863995,0.0487253963947296,-32.5726280212402,52.0353050231934,0.158144548535347,888.682495117188,48.7886924743652,160.267181396484,0.150072768330574,84.169303894043,9.83174514770508,0.144716680049896,55.5700531005859,0.849927246570587,907.662658691406,11.6782360076904,0.779222011566162,0.220777988433838,235.775405883789,-0.440289586782455,832.154418945312,1.55397439002991 +InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-51.6117630004883,-0.102692969143391,0.0483357645571232,-37.7556037902832,17.7708950042725,0.3162781894207,58.0975074768066,13.262035369873,71.5217437744141,0.194534838199615,22.059965133667,11.7994890213013,0.262807488441467,6.53356218338013,0.805465161800385,296.133453369141,0.369884043931961,0.4298095703125,0.5701904296875,209.633483886719,-0.619597315788269,158.021713256836,0.467052459716797 +InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,-1.9349592924118,-0.0901618376374245,0.0358880311250687,-42.1116065979004,16.7621116638184,0.274989813566208,108.623847961426,10.2732419967651,104.094184875488,0.222867846488953,24.8467578887939,2.38857626914978,0.234850436449051,7.82902669906616,0.777132153511047,362.972686767578,0.753344416618347,0.497928619384766,0.502071380615234,234.500915527344,-0.631226360797882,232.565948486328,0.626017868518829 +InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,346.274688720703,-0.0319782681763172,0.0251968707889318,-20.7433547973633,16.3444633483887,0.192325428128242,322.695709228516,34.9685897827148,36.2535934448242,0.0558890849351883,54.3294105529785,0.684651255607605,0.108553983271122,10.6021699905396,0.944110929965973,612.416809082031,0.204832583665848,0.766911089420319,0.233088880777359,151.197860717773,-0.360096782445908,497.472534179688,1.18479359149933 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-23.7630157470703,-0.117281094193459,0.0726942121982574,-36.7469749450684,22.7768363952637,0.363418102264404,45.3631858825684,5.69282817840576,152.741271972656,0.487486749887466,13.5111722946167,12.8647203445435,0.232274770736694,7.13652801513672,0.512513279914856,160.582672119141,9.5008897781372,0.462079167366028,0.537920832633972,168.543472290039,-0.508358836174011,144.780456542969,0.436685115098953 +InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,286.935607910156,-0.0175130181014538,0.0291043408215046,-9.08004856109619,15.0898504257202,0.380395710468292,208.792129516602,22.9137268066406,19.096155166626,0.0368314422667027,38.5442733764648,4.13829708099365,0.0838930830359459,7.8236985206604,0.963168561458588,499.378082275391,0.538218200206757,0.776711523532867,0.22328844666481,115.769309997559,-0.202910795807838,402.704925537109,0.705827653408051 +InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,-23.6799831390381,-0.0806966200470924,0.0369955152273178,-47.1355857849121,21.6093978881836,0.170876055955887,163.675567626953,21.1786918640137,73.1771850585938,0.125280112028122,37.7413101196289,1.98288989067078,0.227331206202507,12.6222343444824,0.8747199177742,510.931396484375,0.0,0.479729801416397,0.520270168781281,303.894287109375,-0.9536572098732,280.214294433594,0.879346549510956 +InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,196.516418457031,-0.0475914478302002,0.0374058932065964,-28.3194122314453,22.258472442627,0.176680400967598,235.512573242188,29.6093463897705,38.662296295166,0.0649729073047638,49.6666526794434,0.724558651447296,0.109845764935017,13.2449617385864,0.935027062892914,556.390258789062,0.0,0.665125250816345,0.334874749183655,199.26806640625,-0.647335112094879,395.784484863281,1.28573131561279 +InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,39.6584587097168,-0.0560654141008854,0.0322092063724995,-33.6149597167969,19.3115692138672,0.225677773356438,191.629104614258,21.2053127288818,58.405143737793,0.0974122434854507,47.3546867370605,3.30992913246155,0.1844652146101,11.5785751342773,0.90258777141571,541.16162109375,0.0,0.533072590827942,0.466927409172058,279.954162597656,-0.767459630966187,319.612609863281,0.87617838382721 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,200.698654174805,-0.0505301393568516,0.0306766927242279,-25.3488616943359,15.3892164230347,0.260415077209473,176.171569824219,27.1381397247314,43.6011428833008,0.0869140326976776,42.8598594665527,3.54500365257263,0.162676706910133,7.72012710571289,0.9130859375,458.057098388672,0.0,0.700035214424133,0.299964755773544,150.479797363281,-0.423603028059006,351.178436279297,0.98857295513153 +InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,-32.9417762756348,-0.0771234109997749,0.0184658691287041,-39.724967956543,9.5114574432373,0.244082674384117,124.171432495117,16.7612762451172,72.3009872436523,0.140367612242699,37.2787246704102,8.56387519836426,0.193198636174202,4.89919137954712,0.85963237285614,442.782135009766,0.145820081233978,0.468022853136063,0.531977117061615,274.012451171875,-0.607733011245728,241.070663452148,0.534671306610107 +InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-278.6953125,-0.11204544454813,0.0126268286257982,-53.3482933044434,6.01202249526978,0.143333062529564,47.0025787353516,8.40603542327881,0.0,0.0,36.1939659118652,9.07792949676514,0.199757322669029,2.86250948905945,1.0,476.130859375,0.0,0.207333296537399,0.792666733264923,377.4130859375,-0.911762535572052,98.7177734375,0.238484501838684 +InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,142.511779785156,-0.0343540832400322,0.040997963398695,-19.5378665924072,23.3163757324219,0.258827358484268,202.246109008789,24.8361053466797,29.4756240844727,0.0518279746174812,46.1138954162598,7.6290979385376,0.142039716243744,13.260498046875,0.9481720328331,539.244750976562,1.81012058258057,0.625291585922241,0.374708384275436,213.104293823242,-0.43474355340004,355.616088867188,0.725474774837494 +InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-49.3255577087402,-0.098071128129959,0.0648527890443802,-35.0911560058594,23.2051906585693,0.23834852874279,55.1905174255371,11.1192417144775,59.7295303344727,0.166929304599762,17.7207584381104,7.2235221862793,0.159442588686943,8.30312728881836,0.833070695400238,298.083801269531,5.27668619155884,0.431073606014252,0.568926393985748,203.569442749023,-0.674125194549561,154.243881225586,0.510782420635223 +InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,,,,,,,,110.647766113281,,,153.224227905273,,,,,,,,,,,, +InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,263.584136962891,-0.0561999455094337,0.0388715602457523,-32.3117713928223,22.3489379882812,0.188477098941803,241.052749633789,25.6525192260742,133.225158691406,0.231718853116035,38.5234794616699,1.21844840049744,0.188497796654701,12.8493680953979,0.768281161785126,441.717987060547,2.50754451751709,0.729226291179657,0.270773738622665,155.679504394531,-0.447882205247879,419.263641357422,1.2062007188797 +InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,151.006576538086,-0.0814252123236656,0.0569386817514896,-37.2046318054199,26.016300201416,0.190349236130714,138.885757446289,15.7584838867188,134.715423583984,0.294835090637207,28.6815166473389,3.21237993240356,0.114171490073204,11.8873119354248,0.705164909362793,322.202423095703,2.75049519538879,0.66524475812912,0.334755212068558,152.955642700195,-0.552239239215851,303.962219238281,1.09744143486023 +InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,182.869781494141,-0.048742238432169,0.0563831962645054,-15.6295318603516,18.0796566009521,0.257808536291122,80.729621887207,13.7784843444824,57.22607421875,0.178465157747269,21.2015151977539,9.53691864013672,0.175761759281158,5.79736518859863,0.821534812450409,263.430755615234,3.79489302635193,0.785148739814758,0.214851260185242,68.8935241699219,-0.231554225087166,251.763305664062,0.846187829971313 +InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,139.951385498047,-0.0486409664154053,0.0271686781197786,-32.698673248291,18.2640228271484,0.171502381563187,272.997894287109,30.5937614440918,91.3869171142578,0.13594277203083,57.5622406005859,2.45186495780945,0.147920623421669,12.277907371521,0.864057242870331,580.858642578125,0.027911426499486,0.604092478752136,0.395907521247864,266.147064208984,-0.715342819690704,406.098480224609,1.09150040149689 +InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,0.333333343267441,15.3747186660767,2.35320711135864,20.6932125091553,0.0725431963801384,8.96679306030273,22.7199974060059,0.712559044361115,2.49706029891968,0.927456796169281,264.560455322266,14.745135307312,0.188949048519135,0.811050951480865,231.355255126953,-0.292296975851059,53.8984069824219,0.0680958852171898 +InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-247.365432739258,-0.0852377712726593,0.0155992656946182,-54.7990760803223,10.0287160873413,0.142608597874641,127.142852783203,11.2656564712524,8.08230304718018,0.0125716989859939,39.5343437194824,7.17306900024414,0.212239563465118,6.44742822647095,0.987428307533264,634.814392089844,1.7153844833374,0.307616472244263,0.692383527755737,445.131042480469,-0.748331427574158,197.765609741211,0.332473367452621 +InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,-58.0652046203613,-0.0649041756987572,0.0270516201853752,-26.8487033843994,11.1903562545776,0.275543302297592,73.5502853393555,14.7172422409058,97.0026626586914,0.234494686126709,30.4027576446533,14.0307235717773,0.261026412248611,4.62907886505127,0.765505313873291,316.664123535156,1.77312862873077,0.429816454648972,0.570183575153351,235.865997314453,-0.56438410282135,177.800796508789,0.425444722175598 +InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-185.497497558594,-0.093928575515747,0.010512113571167,-22.2799205780029,2.49348020553589,0.406662255525589,6.13201093673706,4.09320688247681,0.56607574224472,0.00238648476079106,10.7067928314209,26.8186893463135,0.706184029579163,0.591455161571503,0.997613489627838,236.634582519531,0.399753630161285,0.108986109495163,0.891013860702515,211.349075317383,-0.283780157566071,25.8515777587891,0.0347111262381077 +InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,206.746017456055,-0.0407211966812611,0.0350060872733593,-19.9296340942383,17.1325626373291,0.18077327311039,170.356842041016,22.5313129425049,38.1998023986816,0.0780516937375069,32.4286880493164,2.13500928878784,0.120288386940956,8.3849630355835,0.921948313713074,451.216918945312,0.0,0.711216747760773,0.288783252239227,141.335342407227,-0.419317096471786,348.081359863281,1.03269612789154 +InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,52.5612754821777,-0.0587155781686306,0.0314951129257679,-33.6509475708008,18.0504131317139,0.238722547888756,179.2939453125,21.490104675293,38.8166923522949,0.0677289888262749,46.3058967590332,4.71139335632324,0.190260201692581,10.3450136184692,0.932271003723145,534.301147460938,0.0,0.545855581760406,0.454144448041916,260.278289794922,-0.663280844688416,312.839569091797,0.797225534915924 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-200.738327026367,-0.109131008386612,0.0158808398991823,-54.9860916137695,8.00162410736084,0.291356205940247,76.3630142211914,13.1816558837891,32.5228652954102,0.0645481944084167,40.3363456726074,9.47573852539062,0.181461408734322,4.03165006637573,0.935451805591583,471.331115722656,0.0,0.30079710483551,0.69920289516449,352.296142578125,-0.883903086185455,151.557830810547,0.380255162715912 +InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,48.3272514343262,-0.0324093624949455,0.0229399353265762,-13.3638401031494,9.45916843414307,0.584441304206848,94.9779663085938,17.2716903686523,0.0,0.0,20.7483081817627,0.0,0.10148011893034,3.90044093132019,1.0,412.345031738281,0.24893020093441,0.55860048532486,0.441399484872818,182.008895874023,-0.26386547088623,230.336135864258,0.333927392959595 +InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,266.445465087891,-0.0232429038733244,0.0259666759520769,-10.4641132354736,11.6903743743896,0.328635334968567,161.320861816406,23.8025188446045,29.7277126312256,0.066031239926815,31.977481842041,7.44989252090454,0.320891827344894,5.26308584213257,0.933968782424927,420.479064941406,1.14035248756409,0.79591453075409,0.204085454344749,91.8806533813477,-0.166076749563217,358.326141357422,0.647684097290039 +InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,401.792663574219,-0.0397164411842823,0.0421967357397079,-27.2174110412598,28.9171409606934,0.166146785020828,372.486358642578,37.3157958984375,91.5815048217773,0.13363841176033,55.7582054138184,1.38164818286896,0.113800436258316,19.816722869873,0.866361618041992,593.711791992188,1.94690537452698,0.793153762817383,0.206846207380295,141.75032043457,-0.43297353386879,543.54296875,1.66024112701416 +InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,277.489685058594,-0.0541654415428638,0.0305338483303785,-37.3230438232422,21.0395431518555,0.177692741155624,333.002380371094,34.2953834533691,70.2004013061523,0.10187903791666,55.8426170349121,5.54629421234131,0.101528771221638,14.4974317550659,0.898120939731598,618.856018066406,1.50387620925903,0.70135486125946,0.298645168542862,205.783355712891,-0.493268549442291,483.273040771484,1.15841925144196 +InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,207.196533203125,-0.0393115095794201,0.0387486331164837,-31.1463108062744,30.7003479003906,0.18944451212883,395.946075439453,38.5493812561035,60.621711730957,0.0765140652656555,56.8846168518066,0.582677781581879,0.170791789889336,24.3237323760986,0.923485934734344,731.673278808594,5.23680830001831,0.630757212638855,0.369242817163467,292.549224853516,-0.661743581295013,499.745788574219,1.13042020797729 +InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,223.331146240234,-0.049948513507843,0.0302233509719372,-30.1747817993164,18.2584609985352,0.176204532384872,249.938262939453,32.8733139038086,87.5679244995117,0.14495176076889,48.0286865234375,0.0602172613143921,0.180602863430977,11.0302600860596,0.85504823923111,516.5498046875,1.56192195415497,0.684840738773346,0.315159231424332,190.393280029297,-0.55169266462326,413.724426269531,1.19882774353027 +InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,93.6270141601562,-0.0635992735624313,0.0330924987792969,-48.3782844543457,25.1725902557373,0.180640920996666,324.921905517578,27.8533115386963,107.062866210938,0.140747457742691,49.6386871337891,3.39019131660461,0.149669989943504,19.1481227874756,0.859252512454987,653.610656738281,0.0564830303192139,0.561542153358459,0.438457816839218,333.523254394531,-0.924770653247833,427.150268554688,1.18437325954437 +InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,267.241516113281,-0.0192727204412222,0.031107634305954,-12.4944105148315,20.1669273376465,0.270503222942352,296.768951416016,28.1041393280029,7.39256000518799,0.0114030791446567,48.3558616638184,1.47389078140259,0.0564989633858204,13.0741205215454,0.98859691619873,640.902526855469,1.04614353179932,0.706111013889313,0.293888986110687,190.526794433594,-0.331303209066391,457.768310546875,0.796004116535187 +InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,384.767791748047,-0.0249535273760557,0.0319476649165154,-19.8831558227539,25.4561347961426,0.145988583564758,470.743927001953,41.0926246643066,44.1850509643555,0.055452611297369,75.2233734130859,0.399128586053848,0.137307420372963,20.2836360931396,0.944547414779663,752.622375488281,0.0,0.741443395614624,0.258556604385376,206.019805908203,-0.552686095237732,590.78759765625,1.58489656448364 +InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,247.047058105469,-0.0355421863496304,0.0328351818025112,-17.3581504821777,16.0361003875732,0.256897121667862,179.584930419922,30.7661056518555,38.6369094848633,0.0791121274232864,39.4378967285156,4.55063819885254,0.245280534029007,7.83173656463623,0.920887887477875,449.744720458984,0.27024182677269,0.752924203872681,0.247075796127319,120.667282104492,-0.299607634544373,367.714324951172,0.913006544113159 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,7.24682807922363,,,13.0711717605591,,,,,,,,,,,, +InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-269.521575927734,-0.120825208723545,0.0166029501706362,-58.6565704345703,8.06017303466797,0.266569197177887,52.4169578552246,10.3220348358154,26.3224067687988,0.0542208701372147,36.995964050293,4.90416574478149,0.166993767023087,3.91294288635254,0.945779144763947,459.143920898438,1.32343566417694,0.222409620881081,0.777590394020081,377.493957519531,-1.06884968280792,107.972381591797,0.305716812610626 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,193.006744384766,-0.0417492911219597,0.0238155741244555,-16.0679721832275,9.16585540771484,0.49388512969017,111.202819824219,16.2628974914551,47.5312232971191,0.123500026762486,25.9771022796631,23.4749660491943,0.261582762002945,3.52764582633972,0.876499950885773,337.3369140625,0.641661167144775,0.750743985176086,0.249256014823914,95.9307022094727,-0.148542150855064,288.937438964844,0.447399944067001 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,168.160537719727,-0.0445856265723705,0.0499685890972614,-15.8024129867554,17.7102870941162,0.438508450984955,92.6101837158203,11.0948629379272,42.9733390808105,0.121246881783009,20.2231369018555,9.4161205291748,0.156082570552826,6.27702903747559,0.878753125667572,311.455078125,3.55645203590393,0.73722779750824,0.26277220249176,93.1339340209961,-0.208928018808365,261.294464111328,0.586163759231567 +InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,177.020904541016,-0.0577789358794689,0.0372199937701225,-26.731143951416,17.2196483612061,0.209964796900749,147.969177246094,35.5477256774902,80.6367492675781,0.174295037984848,39.8202743530273,4.04218196868896,0.224417462944984,7.96658611297607,0.825704991817474,382.008361816406,0.296706736087799,0.691313922405243,0.308686077594757,142.812103271484,-0.512315213680267,319.8330078125,1.14734899997711 +InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,339.218780517578,-0.0495709776878357,0.0394563786685467,-57.0072860717773,45.3753623962402,0.0869698524475098,856.318420410156,65.89990234375,106.327903747559,0.0924579799175262,111.224098205566,0.414958745241165,0.0857325345277786,52.1822700500488,0.907542049884796,1043.68542480469,0.0517126470804214,0.647484719753265,0.352515280246735,405.397277832031,-1.21223616600037,744.616088867188,2.22658252716064 +InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,86.4324722290039,-0.115049168467522,0.0507433712482452,-42.1041831970215,18.5703907012939,0.218828082084656,82.7815780639648,21.8544845581055,182.825637817383,0.499568819999695,24.7395153045654,5.63370561599731,0.176452904939651,6.79614782333374,0.500431180000305,183.141220092773,0.527174532413483,0.618087828159332,0.381912171840668,139.767196655273,-0.596354305744171,226.199661254883,0.965141654014587 +InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,,,,,,13.1816558837891,,,40.3363456726074,,,,,,,,,,,, +InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,114.222549438477,-0.0555273480713367,0.0590065494179726,-19.0277309417725,20.2199592590332,0.423157691955566,78.2829437255859,8.97244930267334,83.1758880615234,0.242726609110832,22.4095516204834,14.2684440612793,0.257407873868942,6.92883729934692,0.757273375988007,259.497253417969,8.78074836730957,0.666664004325867,0.333335995674133,114.225296020508,-0.282153964042664,228.447845458984,0.564301192760468 +InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,408.7900390625,-0.0212292056530714,0.0332774072885513,-15.9311218261719,24.9725036621094,0.18924942612648,434.960723876953,46.012622833252,48.3729820251465,0.0644599944353104,64.0433731079102,0.0,0.200254559516907,18.7402191162109,0.935540020465851,702.061157226562,3.17405891418457,0.772369027137756,0.227630972862244,170.822052001953,-0.404436677694321,579.612121582031,1.37228417396545 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,269.230316162109,-0.0184313785284758,0.0280525255948305,-6.44056701660156,9.80253124237061,0.487777382135391,108.091606140137,20.110933303833,15.698145866394,0.0449243783950806,27.8490676879883,7.65720081329346,0.178148671984673,3.4253466129303,0.95507562160492,333.736755371094,2.77841448783875,0.88523668050766,0.114763289690018,40.1022987365723,-0.0765385329723358,309.332611083984,0.590386688709259 +InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,-144.245056152344,-0.14242148399353,0.0529550202190876,-40.5461883544922,15.0758457183838,0.382776528596878,19.9919605255127,3.98441410064697,126.479614257812,0.444268971681595,10.8175859451294,13.026743888855,0.354477733373642,4.29196548461914,0.555730998516083,158.2119140625,8.27170276641846,0.246664300560951,0.75333571434021,214.468292236328,-0.646868526935577,70.2232360839844,0.211803808808327 +InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,-128.821365356445,-0.102002359926701,0.0428955554962158,-60.5323905944824,25.4559841156006,0.145358383655548,137.862197875977,24.424898147583,150.983673095703,0.254420667886734,46.019100189209,5.74168300628662,0.125199198722839,15.1066255569458,0.745579361915588,442.457397460938,0.0,0.391462385654449,0.608537614345551,361.131225585938,-1.46816670894623,232.309844970703,0.944447755813599 +InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,318.294616699219,-0.0367086231708527,0.0363314710557461,-24.6493453979492,24.3960933685303,0.181520789861679,332.312347412109,43.5449676513672,113.514175415039,0.169049084186554,57.2810325622559,1.88686966896057,0.13701120018959,16.381649017334,0.830950915813446,557.972351074219,2.47470498085022,0.737007439136505,0.262992560863495,176.595962524414,-0.461543053388596,494.890563964844,1.29342317581177 +InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-65.9180068969727,-0.0628566592931747,0.0363927260041237,-18.0858840942383,10.4713592529297,0.398324877023697,31.9115390777588,3.0264139175415,0.0,0.0,9.21358585357666,28.8183193206787,0.589040040969849,3.01294708251953,1.0,287.732177734375,23.1741695404053,0.385452479124069,0.614547491073608,176.825103759766,-0.169885560870171,110.907089233398,0.10655452311039 +InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,-485.162445068359,-0.150055900216103,0.0,-72.8014831542969,0.0,0.0877137333154678,0.0,5.03999996185303,0.0,0.0,43.7599983215332,3.46251368522644,0.126115366816521,0.0,1.0,485.162445068359,0.0,0.0,1.0,485.162445068359,-1.80262756347656,0.0,0.0 +InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,165.389114379883,-0.0291596688330173,0.0184226613491774,-23.1346855163574,14.6161623001099,0.28009632229805,380.333709716797,37.95458984375,26.1587409973145,0.0329712852835655,52.2554092407227,4.00436639785767,0.235120132565498,11.5961637496948,0.967028737068176,767.220764160156,2.78907752037048,0.604230761528015,0.395769238471985,313.995208740234,-0.396187365055084,479.384307861328,0.60486912727356 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,165.459121704102,-0.0492675602436066,0.0355875007808208,-17.9702816009521,12.9804983139038,0.441959112882614,96.6963424682617,11.6196556091309,59.5478019714355,0.163257017731667,15.7383441925049,4.36751317977905,0.403482526540756,4.73462104797363,0.836742997169495,305.200988769531,3.40064716339111,0.726812422275543,0.273187577724457,99.6448287963867,-0.193190559744835,265.103942871094,0.513981342315674 +InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,135.405792236328,-0.0965280756354332,0.0811401978135109,-25.6664237976074,21.5748500823975,0.5,53.3522529602051,6.559241771698,128.602630615234,0.483657717704773,9.12475776672363,17.9701633453369,0.266700953245163,5.73666524887085,0.516342282295227,137.293319702148,9.73495292663574,0.754621744155884,0.245378240942955,65.2450790405273,-0.193056151270866,200.65087890625,0.593713521957397 +InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,-0.260907620191574,-0.0580328404903412,0.0335253700613976,-48.8361434936523,28.2124691009521,0.165490463376045,353.973175048828,23.8005199432373,174.176895141602,0.206977441906929,46.9614791870117,4.00603342056274,0.147938370704651,23.7415237426758,0.793022572994232,667.349060058594,0.279147744178772,0.499844968318939,0.500155031681061,420.893432617188,-0.990173935890198,420.632507324219,0.9895601272583 +InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,300.058044433594,-0.0335809141397476,0.0349395126104355,-17.8017101287842,18.5219211578369,0.172782838344574,220.042846679688,32.5665550231934,75.9222717285156,0.143218785524368,41.7934455871582,0.213732734322548,0.176959216594696,9.81872844696045,0.85678118467331,454.191619873047,0.656685173511505,0.783012807369232,0.216987207531929,115.027931213379,-0.352484405040741,415.085968017578,1.2719634771347 +InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,194.183349609375,-0.0578351393342018,0.0348287709057331,-34.234806060791,20.6164665222168,0.185629174113274,232.667434692383,26.0173473358154,85.235336303711,0.143993720412254,46.9826545715332,4.44485855102539,0.091624528169632,12.2036666870117,0.856006264686584,506.702514648438,0.873603463172913,0.664023399353027,0.33597657084465,198.877243041992,-0.523850798606873,393.060607910156,1.0353376865387 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,205.033752441406,-0.0417480319738388,0.0388344116508961,-20.3087310791016,18.8913726806641,0.237805634737015,168.191787719727,21.5501041412354,73.6267700195312,0.151352271437645,32.8678932189941,2.3094003200531,0.197957754135132,9.1898889541626,0.848647713661194,412.832824707031,0.560295403003693,0.710740804672241,0.289259225130081,140.712921142578,-0.414049655199051,345.746673583984,1.01736426353455 +InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,24.8315906524658,-0.0724102556705475,0.0336955599486828,-39.6070213317871,18.4308242797852,0.255750954151154,156.385208129883,15.3192768096924,94.8662338256836,0.173436120152473,38.3207244873047,6.13998746871948,0.208745092153549,10.0813074111938,0.826563894748688,452.114593505859,0.0787770226597786,0.522698760032654,0.477301210165024,261.074615478516,-0.69220507144928,285.906188964844,0.758042752742767 +InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,28.4893283843994,-0.107718713581562,0.0791256427764893,-40.3913040161133,29.6697540283203,0.436360239982605,75.6426391601562,4.65762090682983,159.07795715332,0.424241632223129,9.3043794631958,17.323299407959,0.369782209396362,11.1252727508545,0.575758337974548,215.892211914062,6.82631206512451,0.537988781929016,0.462011218070984,173.240417480469,-0.349617719650269,201.729751586914,0.407112240791321 +InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,-143.217391967773,-0.104427263140678,0.0519652329385281,-61.9023246765137,30.803918838501,0.153782457113266,133.245529174805,14.8512420654297,253.128860473633,0.427020341157913,39.0327568054199,4.30071783065796,0.119678124785423,18.2599277496338,0.572979629039764,339.650512695312,1.1479332447052,0.379198402166367,0.620801568031311,367.998382568359,-1.38871729373932,224.780990600586,0.848257184028625 +InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-28.4850082397461,-0.158879488706589,0.0715984106063843,-51.3182563781738,23.1263675689697,0.278557449579239,47.5645217895508,6.28882789611816,260.230865478516,0.805665493011475,12.91517162323,7.9567985534668,0.240680664777756,7.4698429107666,0.194334506988525,62.770263671875,3.1638765335083,0.455905705690384,0.544094264507294,175.743072509766,-0.640939950942993,147.258071899414,0.537054300308228 +InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,-295.142578125,-0.0648615956306458,0.0290110055357218,-68.0968551635742,30.4580574035645,0.190818324685097,396.191314697266,25.602897644043,147.219619750977,0.140225276350975,66.9191055297852,3.18449354171753,0.126416519284248,31.9772872924805,0.859774708747864,902.659790039062,0.023853775113821,0.359439760446548,0.640560209751129,672.510986328125,-1.20442748069763,377.368408203125,0.675844490528107 +InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,340.060791015625,-0.0291900765150785,0.0488238036632538,-21.3798141479492,35.7602310180664,0.183797463774681,392.766143798828,33.4125900268555,61.0700836181641,0.0833795964717865,58.1074104309082,2.06756567955017,0.0996808037161827,26.1920223236084,0.916620373725891,671.3642578125,1.80821764469147,0.732144236564636,0.267855793237686,196.186782836914,-0.565200567245483,536.24755859375,1.5448921918869 +InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,210.985641479492,-0.0222442038357258,0.0254917200654745,-7.9288067817688,9.08636379241943,0.344212561845779,101.128318786621,14.7364835739136,0.0,0.0,21.5635166168213,2.12895846366882,0.0949890539050102,3.23877716064453,1.0,356.443725585938,2.20011615753174,0.795959234237671,0.204040735960007,72.7290420532227,-0.0965748652815819,283.714691162109,0.37673681974411 +InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,63.7630500793457,-0.113322302699089,0.0579320266842842,-43.3116912841797,22.1415729522705,0.230950638651848,85.2231979370117,14.7640695571899,206.822067260742,0.541136860847473,24.7579307556152,5.93264484405518,0.164570897817612,8.46249103546143,0.458863139152527,175.37712097168,1.05063319206238,0.583415985107422,0.416584014892578,159.218063354492,-0.671917140483856,222.981109619141,0.941003918647766 +InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,-90.661880493164,-0.111809693276882,0.0183328203856945,-31.8270454406738,5.21850538253784,0.336679548025131,27.6102504730225,6.72603511810303,0.0,0.0,15.1539649963379,21.8762626647949,0.192337721586227,1.48546695709229,1.0,284.653717041016,0.0,0.340750575065613,0.659249424934387,187.657806396484,-0.335362941026688,96.9959182739258,0.173341244459152 +InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,197.911193847656,-0.0465240217745304,0.0409754700958729,-31.3605442047119,27.620418548584,0.178386002779007,293.889801025391,27.8389339447021,103.997955322266,0.154283136129379,46.8970680236816,0.391177773475647,0.144389986991882,18.6181526184082,0.845716834068298,570.074096679688,0.43592357635498,0.646802663803101,0.353197306394577,238.080444335938,-0.680872917175293,435.991638183594,1.24686801433563 +InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,244.076843261719,-0.046771377325058,0.0296480432152748,-27.0838146209717,17.1682376861572,0.182858094573021,238.328521728516,27.676139831543,80.9806365966797,0.139846473932266,46.1018600463867,2.5569269657135,0.170403689146042,9.94157886505127,0.860153555870056,498.087493896484,0.385845571756363,0.710749685764313,0.289250314235687,167.495651245117,-0.498453378677368,411.572479248047,1.22480618953705 +InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,228.9892578125,-0.0585754849016666,0.0410106964409351,-42.7239952087402,29.9125270843506,0.120415985584259,349.510681152344,38.4851417541504,54.1086959838867,0.0741841495037079,53.0148582458496,0.528113842010498,0.133031189441681,21.8177051544189,0.925815880298615,675.274841308594,0.0,0.656974494457245,0.343025475740433,250.197143554688,-1.00381934642792,479.186401367188,1.92255032062531 +InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,41.3370742797852,-0.0652334094047546,0.0321433916687965,-26.0321273803711,12.8271827697754,0.363700062036514,87.8729629516602,13.4176559448242,25.8588085174561,0.0647990927100182,25.3783435821533,4.76457166671753,0.110492341220379,5.11883163452148,0.935200929641724,373.202453613281,0.555973589420319,0.551792919635773,0.44820711016655,178.862091064453,-0.427076756954193,220.199172973633,0.525779068470001 +InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,42.2804527282715,-0.0646680742502213,0.0503357574343681,-40.9642677307129,31.8854007720947,0.231354102492332,214.023513793945,13.9148626327515,93.2240295410156,0.14716774225235,32.4251365661621,5.91006565093994,0.202693626284599,20.1979427337646,0.85283225774765,540.230224609375,1.63823139667511,0.533372938632965,0.466627061367035,295.5869140625,-0.656060099601746,337.867370605469,0.749902248382568 +InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,118.085357666016,-0.0516145601868629,0.0349071361124516,-29.685998916626,20.0767631530762,0.232245922088623,199.355743408203,17.1944847106934,40.312858581543,0.0700913071632385,40.0035171508789,6.7102427482605,0.0737694799900055,11.5471048355103,0.929908692836761,534.834899902344,2.02196383476257,0.602656543254852,0.397343456745148,228.531204223633,-0.45119246840477,346.616577148438,0.684330105781555 +InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,-248.851989746094,-0.097192831337452,0.0313633531332016,-54.8369216918945,17.6954383850098,0.239022552967072,88.9629669189453,9.07924175262451,68.8345794677734,0.122002243995667,41.5647583007812,2.89301347732544,0.145342662930489,9.98389911651611,0.877997756004333,495.372894287109,3.03843712806702,0.279467672109604,0.720532357692719,406.529724121094,-1.07778453826904,157.677749633789,0.418032467365265 +InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,15.4016580581665,-0.12460283190012,0.0674133151769638,-30.103588104248,16.2868099212646,1.0,31.044885635376,1.7532069683075,113.09733581543,0.468125224113464,3.52679300308228,113.09733581543,0.62640368938446,3.93483352661133,0.531874775886536,128.498992919922,32.6617317199707,0.531874775886536,0.468125224113464,113.09733581543,-0.12460283190012,128.498992919922,0.141571313142776 +InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,273.348205566406,-0.0277832336723804,0.0229679755866528,-15.1424598693848,12.5180406570435,0.320509254932404,223.014556884766,31.0365180969238,17.5490264892578,0.0321987792849541,37.5894813537598,2.83872699737549,0.218497395515442,6.82260179519653,0.967801213264465,527.472473144531,0.144439846277237,0.750768303871155,0.249231725931168,135.836654663086,-0.250082701444626,409.184875488281,0.753331780433655 +InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,-39.7271308898926,-0.0702411830425262,0.030896233394742,-40.6186599731445,17.8664932250977,0.170457869768143,155.713897705078,23.4058971405029,16.9508228302002,0.0293127819895744,40.394100189209,0.0,0.266108602285385,10.3317308425903,0.970687210559845,561.323303222656,4.51075983047485,0.465650260448456,0.534349739551544,309.000640869141,-0.836926698684692,269.273498535156,0.729325950145721 +InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-22.1290187835693,-0.0746516957879066,0.0257790964096785,-25.4971084594727,8.80478954315186,0.340854078531265,54.5483360290527,7.39924192428589,0.0,0.0,15.4007577896118,20.9710292816162,0.193016529083252,3.00725507736206,1.0,341.547637939453,0.0,0.467604786157608,0.532395243644714,181.838333129883,-0.267073810100555,159.70930480957,0.23457196354866 +InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,124.959632873535,-0.072316013276577,0.0683664679527283,-29.9977912902832,28.3594589233398,0.186088606715202,111.953468322754,14.2320699691772,112.567192077637,0.271366983652115,23.8279304504395,6.59335660934448,0.126693531870842,11.7639389038086,0.728632986545563,302.248138427734,5.28032541275024,0.650620818138123,0.3493792116642,144.927856445312,-0.522324740886688,269.887481689453,0.972683370113373 +InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,160.850158691406,-0.0402517542243004,0.031895786523819,-23.9665412902832,18.9912624359131,0.268412441015244,225.146514892578,30.3633117675781,46.232234954834,0.077646940946579,46.1426887512207,2.01039361953735,0.182991549372673,11.3077020645142,0.922353088855743,549.183837890625,4.90593862533569,0.635073781013489,0.364926248788834,217.282943725586,-0.437243342399597,378.133117675781,0.760925769805908 +InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,-112.036842346191,-0.110834866762161,0.0448263064026833,-64.1560287475586,25.9474086761475,0.197985962033272,135.103912353516,12.1688280105591,235.333389282227,0.406558007001877,36.9111709594727,7.82612085342407,0.138943001627922,15.0194854736328,0.593442022800446,343.509948730469,3.52624320983887,0.403223514556885,0.596776485443115,345.440093994141,-0.86510819196701,233.403259277344,0.584527015686035 +InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,14.0319995880127,,,7.51800012588501,,,,,,,,,,,, +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,80.6037673950195,-0.0537246242165565,0.0599197149276733,-16.2345237731934,18.1065578460693,0.595431268215179,57.8349075317383,6.559241771698,72.5693588256836,0.240152508020401,15.3627576828003,20.5012626647949,0.35981348156929,5.47144556045532,0.759847521781921,229.610961914062,13.7227153778076,0.633370339870453,0.36662968993187,110.788276672363,-0.221911653876305,191.392044067383,0.383363008499146 +InChI%3D1S%2FCBrN%2Fc2-1-3,129.362106323242,-0.0659473463892937,0.0598488673567772,-18.8719444274902,17.1267623901367,1.0,59.4553108215332,1.95000004768372,149.319076538086,0.521790266036987,5.90999984741211,78.4023742675781,0.996429562568665,4.9011116027832,0.478209733963013,136.847778320312,70.6635055541992,0.726025700569153,0.27397432923317,78.4023742675781,-0.0659473463892937,207.76448059082,0.174758955836296 +InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,-85.0644302368164,-0.085430957376957,0.0267565008252859,-63.4176788330078,19.8620662689209,0.123779602348804,243.951675415039,27.1606903076172,88.8935089111328,0.119749844074249,50.9133071899414,1.28666245937347,0.164221227169037,14.7441415786743,0.88025015592575,653.433227539062,0.0,0.442704170942307,0.557295799255371,413.695587158203,-1.41414070129395,328.631134033203,1.12336385250092 +InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,385.196655273438,-0.0240744799375534,0.0455765947699547,-25.1809768676758,47.6713600158691,0.199832320213318,748.468078613281,27.8389339447021,45.3003578186035,0.0433097779750824,51.3750686645508,2.69184184074402,0.0975745990872383,49.8624038696289,0.956690192222595,1000.66107177734,0.33140766620636,0.68413519859314,0.315864771604538,330.382385253906,-0.541823089122772,715.579040527344,1.17354083061218 +InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,239.393539428711,-0.0445614531636238,0.0385147966444492,-31.1454448699951,26.9192409515381,0.170793071389198,327.913238525391,27.6121406555176,102.370971679688,0.146467626094818,49.9838600158691,2.18393278121948,0.161237567663193,18.8147296905518,0.853532373905182,596.561462402344,1.88123118877411,0.671256542205811,0.328743427991867,229.769454956055,-0.60009503364563,469.162994384766,1.22532558441162 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,149.721267700195,-0.016327140852809,0.0321821495890617,-5.38462972640991,10.6135520935059,0.139904662966728,79.0715408325195,10.9320697784424,0.0,0.0,20.7479305267334,4.71219968795776,0.140554934740067,3.50030946731567,1.0,329.796234130859,2.75489544868469,0.726990580558777,0.273009449243546,90.0374908447266,-0.120482534170151,239.758758544922,0.320830166339874 +InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,167.199615478516,-0.0561899244785309,0.0401240922510624,-51.0484199523926,36.4526481628418,0.1882134526968,488.634307861328,31.2973823547363,194.139434814453,0.213692799210548,53.0266189575195,7.82575416564941,0.142104625701904,33.1171493530273,0.786307215690613,714.358337402344,0.902737736701965,0.592019855976105,0.407980173826218,370.649047851562,-0.850741684436798,537.848693847656,1.2345107793808 +InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,263.468872070312,-0.023915147408843,0.0309740640223026,-20.9032573699951,27.073169708252,0.18506233394146,497.133575439453,29.7637615203857,40.0258522033691,0.0457930639386177,52.0762405395508,5.35242605209351,0.0738453194499016,23.6635570526123,0.954206943511963,834.033508300781,2.40303993225098,0.65071564912796,0.349284321069717,305.295227050781,-0.460008680820465,568.764099121094,0.856994867324829 +InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,31.3986797332764,-0.0875801742076874,0.0298190843313932,-60.1729316711426,20.4875335693359,0.133786827325821,246.812896728516,29.0723114013672,127.375549316406,0.185391873121262,48.8056869506836,1.82503628730774,0.128960177302361,14.0761871337891,0.814608097076416,559.685546875,0.121668711304665,0.522849977016449,0.477150022983551,327.831207275391,-1.12177801132202,359.229888916016,1.22921848297119 +InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,322.321380615234,-0.0320501364767551,0.0342544354498386,-24.1264781951904,25.7858142852783,0.136676371097565,404.651000976562,41.9154167175293,65.8776245117188,0.0875132754445076,69.418586730957,0.537149548530579,0.123581647872925,19.4108638763428,0.912486732006073,686.895385742188,0.0932754278182983,0.714089393615723,0.2859106361866,215.225799560547,-0.679510235786438,537.547180175781,1.6971423625946 +InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,23.7114734649658,-0.0855490192770958,0.0476157106459141,-49.4443321228027,27.5202102661133,0.190706938505173,173.873916625977,26.2766914367676,187.179321289062,0.323859304189682,37.2053108215332,6.49561595916748,0.280305474996567,15.9057159423828,0.676140666007996,390.785583496094,0.687587916851044,0.520512878894806,0.479487091302872,277.126708984375,-0.875434398651123,300.838195800781,0.950338184833527 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-162.618026733398,-0.0910608619451523,0.0261111222207546,-61.9452171325684,17.7623977661133,0.148298472166061,176.066589355469,38.324104309082,42.7324600219727,0.0628176778554916,50.9798965454102,0.836227655410767,0.239105775952339,12.0830783843994,0.937182307243347,637.529235839844,2.10750961303711,0.380473911762238,0.619526088237762,421.439880371094,-1.17644727230072,258.821838378906,0.722499847412109 +InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,95.3519592285156,-0.0504361838102341,0.0339638255536556,-24.5950736999512,16.562370300293,0.185682743787766,142.149063110352,22.9157257080078,55.4758377075195,0.113762192428112,34.1842727661133,3.82324838638306,0.158848136663437,8.07659721374512,0.886237800121307,432.171569824219,0.329706937074661,0.597767293453217,0.402232676744461,196.147720336914,-0.600190341472626,291.499664306641,0.891956806182861 +InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,15.9924840927124,,,40.0155143737793,,,,,,,,,,,, +InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,-114.608497619629,-0.0985659137368202,0.0359982177615166,-40.1343765258789,14.6578674316406,0.288455873727798,59.5657234191895,10.1644487380981,79.5109939575195,0.195270851254463,26.0575504302979,7.52484512329102,0.183672919869423,5.9684362411499,0.804729163646698,327.672119140625,4.27857208251953,0.359266638755798,0.640733361244202,260.895812988281,-0.765569031238556,146.287307739258,0.429263472557068 +InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,225.039688110352,-0.0272226687520742,0.0195230692625046,-16.5745124816895,11.8866138458252,0.297245770692825,253.856628417969,35.4977607727051,34.8702239990234,0.0572723001241684,43.9702377319336,2.88664054870605,0.288928955793381,7.23716115951538,0.94272768497467,573.979431152344,0.381998628377914,0.684807300567627,0.315192729234695,191.904983520508,-0.329361021518707,416.944671630859,0.715590178966522 +InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,-1.59021854400635,-0.0714441761374474,0.0447537936270237,-45.9719085693359,28.7975521087646,0.199650287628174,206.512725830078,20.9144840240479,107.903739929199,0.16769140958786,44.4695167541504,6.93669271469116,0.164366856217384,18.5302505493164,0.83230859041214,535.562438964844,0.132191672921181,0.498764336109161,0.501235663890839,322.528198242188,-0.899079918861389,320.937957763672,0.894647002220154 +InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,213.348236083984,-0.0724431499838829,0.0425775237381458,-32.5543365478516,19.1333904266357,0.261304616928101,148.907135009766,24.6104831695557,122.10311126709,0.271715998649597,29.7375164031982,12.3754787445068,0.164815425872803,8.59811878204346,0.728284001350403,327.274597167969,3.96326160430908,0.737381875514984,0.262618154287338,118.014739990234,-0.349597156047821,331.362976074219,0.981602430343628 +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,91.1975860595703,-0.0573814325034618,0.0442513041198254,-16.1630783081055,12.4646129608154,0.413182497024536,52.5153770446777,10.8192415237427,35.7257995605469,0.126832127571106,14.3807582855225,4.73382997512817,0.206047922372818,3.51100516319275,0.873167872428894,245.952041625977,1.34782528877258,0.661882758140564,0.338117212057114,95.2401275634766,-0.21768756210804,186.437713623047,0.426135182380676 +InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,142.06867980957,-0.0629272758960724,0.0604629069566727,-29.2261028289795,28.0815467834473,0.166862040758133,140.844818115234,17.05810546875,91.685417175293,0.197409600019455,33.1018943786621,4.64911031723022,0.113383643329144,13.0422658920288,0.802590429782867,372.757141113281,2.56596899032593,0.652945399284363,0.34705463051796,161.186935424805,-0.579720854759216,303.255615234375,1.09068143367767 +InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,260.400268554688,-0.0384512096643448,0.0202161855995655,-36.8408241271973,19.3695049285889,0.160772353410721,583.742858886719,51.6626930236816,88.8731842041016,0.0927580147981644,69.9333038330078,0.0274716839194298,0.13330814242363,18.5582828521729,0.907242000102997,869.245483398438,0.398274302482605,0.635891437530518,0.36410853266716,348.859191894531,-0.714130282402039,609.259460449219,1.24718129634857 +InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-314.232788085938,-0.107067659497261,0.0170113425701857,-48.1077346801758,7.64355134963989,0.143447697162628,30.348949432373,3.35599994659424,0.0,0.0,24.1639995574951,5.79693746566772,0.203607723116875,3.43440723419189,1.0,449.320861816406,1.10134840011597,0.150324746966362,0.849675238132477,381.776824951172,-0.749754428863525,67.5440444946289,0.13264673948288 +InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,142.86572265625,-0.0571429766714573,0.0498020127415657,-35.0060539245605,30.5089435577393,0.177508667111397,231.402328491211,23.2341041564941,121.238708496094,0.197906941175461,44.2058944702148,6.70831060409546,0.153090953826904,18.689920425415,0.802093088626862,491.365936279297,1.09770691394806,0.616605162620544,0.383394837379456,234.86946105957,-0.70332396030426,377.735198974609,1.13113987445831 +InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,-160.74983215332,-0.0955814942717552,0.0369753465056419,-51.4592781066895,19.9068298339844,0.343726724386215,101.654808044434,11.6684494018555,77.7491226196289,0.144412785768509,33.9695510864258,14.6932096481323,0.255542010068893,10.7174634933472,0.855587244033813,460.632049560547,8.94457054138184,0.3507100045681,0.649289965629578,349.565521240234,-0.686993718147278,188.815673828125,0.371075451374054 +InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,390.427886962891,-0.0200848337262869,0.0303749833256006,-13.1620483398438,19.9054164886475,0.201108053326607,342.652069091797,39.260555267334,26.3273639678955,0.0401746556162834,47.5854454040527,0.378003716468811,0.269239515066147,13.0444717407227,0.959825336933136,628.995361328125,0.0,0.797889769077301,0.202110216021538,132.447418212891,-0.294993609189987,522.875305175781,1.16457438468933 +InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,9.11229610443115,-0.0718805864453316,0.0296071786433458,-57.7568664550781,23.7897052764893,0.114997953176498,326.476165771484,34.1895523071289,99.471092224121,0.123795501887798,68.8864440917969,1.15935397148132,0.154644533991814,19.1152973175049,0.876204490661621,704.040283203125,0.0,0.505670309066772,0.494329690933228,397.199523925781,-1.33203983306885,406.311828613281,1.36259865760803 +InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,323.249786376953,-0.0358522348105907,0.0299303736537695,-26.4567050933838,22.086742401123,0.220047265291214,391.544860839844,37.5862083435059,62.9315986633301,0.0852804034948349,61.1297912597656,4.38042068481445,0.155232846736908,16.2986335754395,0.914719581604004,675.005798339844,0.644406020641327,0.719022512435913,0.280977487564087,207.343811035156,-0.480996489524841,530.593566894531,1.23087191581726 +InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,159.519989013672,-0.0577604547142982,0.0486886128783226,-38.6707572937012,32.5971412658691,0.164231076836586,277.516174316406,25.3321056365967,139.300384521484,0.208065569400787,45.0078964233398,3.58266973495483,0.141639798879623,21.8238620758057,0.791934430599213,530.201965332031,2.42763757705688,0.619133234024048,0.38086673617363,254.991165161133,-0.755172967910767,414.511169433594,1.2276017665863 +InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,71.8175582885742,-0.0849275812506676,0.0407958924770355,-39.2182579040527,18.8389186859131,0.289340764284134,123.204681396484,13.630069732666,98.1453170776367,0.212534800171852,29.1519298553467,9.02290630340576,0.182179838418961,8.69952487945557,0.787465214729309,363.639373779297,2.24481654167175,0.577760875225067,0.422239124774933,194.98356628418,-0.508446991443634,266.801116943359,0.695721387863159 +InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-9.88515186309814,-0.0717399418354034,0.0357423238456249,-34.0729293823242,16.9758396148682,0.294774770736694,110.441566467285,15.0720701217651,77.5330047607422,0.163244336843491,29.869930267334,10.342456817627,0.19381158053875,8.06268501281738,0.836755633354187,397.417633056641,4.28322172164917,0.489593505859375,0.510406494140625,242.417892456055,-0.580682277679443,232.532730102539,0.557003617286682 +InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,234.02619934082,-0.0222100559622049,0.0358362346887589,-11.2109050750732,18.0889530181885,0.211505696177483,186.459274291992,19.6981048583984,34.9548988342285,0.0692495554685593,37.94189453125,1.38291728496552,0.191964387893677,9.13070774078369,0.93075042963028,469.812194824219,1.5877366065979,0.731816053390503,0.268183976411819,135.37043762207,-0.287247329950333,369.396636962891,0.783835828304291 +InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,171.170974731445,-0.0478819571435452,0.0288572274148464,-24.803165435791,14.9482316970825,0.260256469249725,178.49919128418,27.1381397247314,36.2535934448242,0.0699867606163025,42.8598594665527,2.61636853218079,0.163890078663826,7.74328088760376,0.930013239383698,481.752899169922,0.0,0.665220856666565,0.334779113531113,173.417755126953,-0.469266980886459,344.588745117188,0.93245416879654 +InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,243.58479309082,-0.0486094057559967,0.0474544912576675,-21.9537525177002,21.4321517944336,0.259790599346161,156.993316650391,17.8808975219727,88.4177017211914,0.195772081613541,30.7391014099121,6.59210014343262,0.163485750555992,9.67952919006348,0.804227888584137,363.218200683594,3.47920727729797,0.769669413566589,0.230330571532249,104.02555847168,-0.308703482151031,347.6103515625,1.03155922889709 +InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,-87.3448791503906,-0.118918165564537,0.0297390017658472,-33.1475296020508,8.28951930999756,0.381202846765518,26.6752910614014,6.17082786560059,91.6397705078125,0.328761547803879,13.911171913147,8.76097297668457,0.356867551803589,2.31064033508301,0.671238481998444,187.102584838867,1.01007032394409,0.343323260545731,0.656676709651947,183.04362487793,-0.565687417984009,95.6987380981445,0.295752316713333 +InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,138.90364074707,-0.0460488498210907,0.0336190760135651,-38.5904426574707,28.173885345459,0.176493629813194,409.352325439453,30.7508983612061,52.7085189819336,0.0628955364227295,43.8331031799316,3.15654039382935,0.285794585943222,23.6106376647949,0.93710446357727,785.32421875,3.32721996307373,0.582874834537506,0.417125165462494,349.564544677734,-0.669772148132324,488.468200683594,0.935914099216461 +InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,325.814239501953,-0.0646257922053337,0.0427688620984554,-48.2704086303711,31.9449920654297,0.120742648839951,400.624877929688,41.123348236084,165.937805175781,0.222162261605263,51.2346534729004,1.27572560310364,0.0951560586690903,23.8604068756104,0.777837753295898,580.98388671875,0.553618013858795,0.718104660511017,0.281895309686661,210.553726196289,-0.82269811630249,536.367980957031,2.09575438499451 +InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,123.759170532227,-0.0928866118192673,0.0501969642937183,-47.0035667419434,25.401252746582,0.142010137438774,159.347045898438,24.1697254180908,187.077926635742,0.369696080684662,42.8522758483887,1.88868224620819,0.117212854325771,12.8538379669189,0.630303919315338,318.953735351562,0.353873878717422,0.62228399515152,0.377715975046158,191.136245727539,-0.923080384731293,314.895416259766,1.52076745033264 +InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,242.189483642578,-0.0310264639556408,0.0276615303009748,-17.071985244751,15.2204656600952,0.286376029253006,218.01286315918,27.8825531005859,26.9410057067871,0.0489623248577118,34.6754455566406,2.73214745521545,0.154194787144661,8.37490177154541,0.951037645339966,523.298461914062,0.0,0.720076441764832,0.279923588037491,154.025009155273,-0.381621330976486,396.214477539062,0.98168408870697 +InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,350.175170898438,-0.0528375990688801,0.0378340668976307,-85.0485382080078,60.8985252380371,0.0711168125271797,1577.26550292969,68.7759704589844,280.616241455078,0.174336791038513,110.226028442383,1.03089094161987,0.0518570058047771,98.023582458496,0.825663208961487,1329.00524902344,0.273979932069778,0.608775615692139,0.391224384307861,629.723205566406,-2.15738773345947,979.898376464844,3.35706353187561 +InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,346.268341064453,-0.0270744673907757,0.0180654879659414,-28.2446975708008,18.8463268280029,0.174398750066757,724.774291992188,61.6367645263672,46.7587928771973,0.0448214896023273,91.6392364501953,0.293034046888351,0.135615482926369,19.6609153747559,0.955178499221802,996.4638671875,0.0767686367034912,0.665960907936096,0.334039092063904,348.477142333984,-0.648700833320618,694.745483398438,1.29328989982605 +InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,382.519378662109,-0.0250612013041973,0.0345646776258945,-19.0674705505371,26.298059463501,0.166080102324486,434.953216552734,37.4453468322754,40.3632659912109,0.0530511848628521,44.2586517333984,1.60812270641327,0.159015119075775,20.0085182189941,0.946948826313019,720.473022460938,0.875987589359283,0.751380860805511,0.248619109392166,189.158432006836,-0.462037056684494,571.677795410156,1.39637625217438 +InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,-36.1736793518066,-0.0996629074215889,0.0598866753280163,-36.1765823364258,21.7382297515869,0.266473144292831,59.3153343200684,8.2048282623291,174.013809204102,0.479390829801559,19.1531715393066,13.2956695556641,0.309746861457825,7.89074802398682,0.520609200000763,188.975631713867,3.08793520927429,0.450172543525696,0.549827456474304,199.581558227539,-0.535301387310028,163.40788269043,0.438279300928116 +InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,-54.4674110412598,-0.0598486661911011,0.0286812502890825,-22.8271942138672,10.9394655227661,0.254386872053146,62.3514442443848,6.048828125,0.0,0.0,18.1111717224121,18.10622215271,0.246834740042686,4.17247915267944,1.0,381.415252685547,1.44384729862213,0.428598284721375,0.571401715278625,217.941329956055,-0.29291307926178,163.473922729492,0.219708889722824 +InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,23.4388084411621,-0.0405332148075104,0.0280699487775564,-29.7955455780029,20.6339282989502,0.232919707894325,278.793212890625,26.450553894043,39.6487579345703,0.0539373084902763,47.3514442443848,2.30175137519836,0.127043545246124,15.1677875518799,0.946062684059143,695.440856933594,0.421569496393204,0.515942811965942,0.484057188034058,355.825408935547,-0.802675187587738,379.264221191406,0.855548739433289 +InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,334.968109130859,-0.0364110954105854,0.0413336418569088,-20.9651107788086,23.7994575500488,0.282865166664124,262.201995849609,19.634105682373,101.864486694336,0.176912873983383,32.0658950805664,9.87626266479492,0.246237322688103,13.7034664154053,0.823087155818939,473.924530029297,2.276686668396,0.79087746143341,0.209122523665428,120.410453796387,-0.240582048892975,455.378570556641,0.90985381603241 +InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,100.30046081543,-0.0642839148640633,0.0309470351785421,-42.8503036499023,20.62864112854,0.151633962988853,255.592819213867,29.9205532073975,114.686645507812,0.172052606940269,64.3554458618164,2.12031626701355,0.132530823349953,13.750617980957,0.82794737815857,551.892272949219,0.22506745159626,0.575235247612,0.424764752388,283.139251708984,-0.868045687675476,383.439697265625,1.17554593086243 +InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,50.8720893859863,-0.10318149626255,0.0749767050147057,-39.763729095459,28.8942642211914,0.300515115261078,84.0599975585938,15.4172420501709,181.745391845703,0.47160467505455,15.7367582321167,6.75252199172974,0.292862862348557,11.1351718902588,0.528395295143127,203.631164550781,9.13146018981934,0.566003084182739,0.433996915817261,167.252227783203,-0.464209347963333,218.124313354492,0.605405032634735 +InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,225.068801879883,-0.022285345941782,0.0228009726852179,-13.9739789962769,14.2973022460938,0.285534173250198,267.158996582031,33.2229347229004,4.29887676239014,0.00685573928058147,47.7230682373047,0.146370410919189,0.198510691523552,8.96509265899658,0.993144273757935,622.7490234375,0.174969911575317,0.679467022418976,0.320533007383347,200.989547729492,-0.360762029886246,426.058349609375,0.764744639396667 +InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,6.77707004547119,-0.142742201685905,0.0784286633133888,-53.6598701477051,29.4830265045166,0.185113176703453,71.9323348999023,18.8016567230225,286.929748535156,0.763270199298859,19.3543434143066,6.62666940689087,0.181984648108482,11.0833053588867,0.236729770898819,88.991828918457,0.360908210277557,0.509013950824738,0.490986049175262,184.572250366211,-0.876977503299713,191.349319458008,0.909178137779236 +InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-40.4572601318359,-0.0545152388513088,0.0281864423304796,-32.7491416931152,16.9325466156006,0.362886160612106,168.288497924805,15.3048982620239,99.2382888793945,0.165195137262344,28.5391025543213,11.6780824661255,0.219309434294701,10.1719522476196,0.834804892539978,501.495452880859,4.66721391677856,0.466326802968979,0.533673226833344,320.595489501953,-0.529997706413269,280.138244628906,0.463115155696869 +InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,15.5067129135132,-0.0712477490305901,0.0493197441101074,-24.2539844512939,16.789306640625,0.317841172218323,60.581428527832,7.58844900131226,41.7046432495117,0.122510261833668,20.1315517425537,7.04897975921631,0.152903541922569,5.71537399291992,0.877489745616913,298.712890625,1.00019085407257,0.522776007652283,0.477223992347717,162.455413818359,-0.454009711742401,177.962127685547,0.497345894575119 +InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,-114.87084197998,-0.0817791074514389,0.0418308340013027,-49.4135360717773,25.2755222320557,0.198216676712036,147.843734741211,17.9776554107666,69.3977966308594,0.11485293507576,36.1203422546387,6.24335432052612,0.262347221374512,15.272274017334,0.885147035121918,534.834045410156,9.94300556182861,0.404944717884064,0.595055282115936,359.551330566406,-0.685095012187958,244.68049621582,0.466218203306198 +InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,,,,,47.8105545043945,,,55.3830337524414,,,,,,,,,,,, +InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,168.748687744141,-0.0235251765698195,0.0227655731141567,-16.904468536377,16.3586406707764,0.287156075239182,318.799713134766,32.2553825378418,13.1002779006958,0.0182310566306114,50.6206169128418,1.51290762424469,0.0722443535923958,11.7548170089722,0.98176896572113,705.468994140625,0.0,0.617419898509979,0.382580101490021,274.910308837891,-0.492620021104813,443.658996582031,0.795005857944489 +InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-100.587646484375,-0.0122147714719176,0.0169048793613911,-6.69813776016235,9.27002334594727,0.389582335948944,122.772094726562,21.6384830474854,1.5904313325882,0.00290032173506916,32.361515045166,0.481914192438126,0.156112372875214,5.08334493637085,0.997099697589874,546.773315429688,0.584233283996582,0.408283829689026,0.591716170310974,324.475708007812,-0.407435864210129,223.888061523438,0.281130522489548 +InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,287.529998779297,-0.0331603549420834,0.0436260402202606,-15.8945579528809,20.9110145568848,0.24507962167263,183.785842895508,24.893726348877,80.3045654296875,0.167537078261375,36.9262733459473,5.50689601898193,0.213337615132332,10.023154258728,0.832462906837463,399.019561767578,0.925866842269897,0.799932718276978,0.200067281723022,95.897071838379,-0.265650659799576,383.427062988281,1.06215596199036 +InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,-27.4367561340332,-0.0946730375289917,0.0616195015609264,-36.2352714538574,23.584321975708,0.266094893217087,67.9948272705078,8.11324214935303,135.255874633789,0.353387296199799,21.7287578582764,7.20675468444824,0.237287178635597,9.02669143676758,0.646612703800201,247.485321044922,3.43268656730652,0.464157551527023,0.535842418670654,205.088973999023,-0.659783065319061,177.652221679688,0.571517467498779 +InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,126.71216583252,-0.0520615130662918,0.0346226133406162,-32.0228385925293,21.2962379455566,0.247503951191902,228.141754150391,25.0737266540527,27.7262077331543,0.0450762137770653,44.0042724609375,3.11549520492554,0.0831072181463242,13.099235534668,0.954923808574677,587.369995117188,1.74657678604126,0.603001892566681,0.396998107433319,244.192016601562,-0.589269578456879,370.904174804688,0.895043790340424 +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,20.877420425415,-0.0530903302133083,0.0275636222213507,-17.1956043243408,8.92767333984375,0.631549954414368,55.83447265625,3.69962096214294,0.0,0.0,7.70037889480591,52.8239517211914,0.369666755199432,2.89161396026611,1.0,323.893341064453,10.6474771499634,0.532228827476501,0.467771142721176,151.507949829102,-0.103349409997463,172.385375976562,0.117590703070164 +InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-13.8794584274292,-0.0442755818367004,0.0302119590342045,-18.0559101104736,12.3206615447998,0.197343394160271,80.323371887207,8.90844917297363,0.0,0.0,24.9715518951416,9.40807342529297,0.208939373493195,5.02445697784424,1.0,407.807434082031,1.14332985877991,0.482982814311981,0.517017185688019,210.843444824219,-0.331924736499786,196.963989257812,0.310074687004089 +InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,116.386367797852,-0.0513994991779327,0.0531082823872566,-24.3800201416016,25.1905364990234,0.256106972694397,140.094100952148,15.4188632965088,81.2895126342773,0.171379685401917,29.94313621521,4.71168899536133,0.168443113565445,11.9484786987305,0.828620314598083,393.034576416016,5.842848777771,0.622686564922333,0.37731346487999,178.968856811523,-0.493922472000122,295.355224609375,0.815128326416016 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-204.855407714844,-0.091426931321621,0.0341731496155262,-41.087272644043,15.3574180603027,0.16666667163372,54.9492111206055,2.51999998092651,0.0,0.0,23.6399993896484,9.8576192855835,0.16666667163372,6.90162563323975,1.0,449.400115966797,0.849113583564758,0.272079050540924,0.727920949459076,327.127746582031,-0.548561573028564,122.272354125977,0.205038905143738 +InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,57.6492576599121,-0.0898140668869019,0.0466850437223911,-73.3229522705078,38.1130142211914,0.0964939370751381,356.775085449219,35.7324829101562,194.806442260742,0.238620519638062,49.543514251709,2.10499691963196,0.101156875491142,31.114933013916,0.761379480361938,621.579528808594,0.171787366271019,0.535307586193085,0.464692413806915,379.368377685547,-1.61272799968719,437.017639160156,1.85780000686646 +InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-166.256759643555,-0.0688302218914032,0.056813683360815,-71.1080703735352,58.6938629150391,0.13219778239727,447.761962890625,30.2499332427979,212.870895385742,0.206051856279373,60.5060653686523,2.40949940681458,0.184516087174416,60.6362648010254,0.793948113918304,820.222900390625,12.6268539428711,0.419534534215927,0.580465495586395,599.67529296875,-1.36063873767853,433.418518066406,0.98340892791748 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-50.7433662414551,-0.059131383895874,0.02847545966506,-20.6875495910645,9.96234893798828,0.324440598487854,52.3236122131348,5.21282815933228,0.0,0.0,17.5871715545654,23.2880554199219,0.180951297283173,3.48540091514587,1.0,349.857360839844,0.921889185905457,0.427479922771454,0.572520077228546,200.300354003906,-0.23011676967144,149.556991577148,0.171819821000099 +InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-150.156509399414,-0.110353901982307,0.0263435188680887,-51.4238128662109,12.2758159637451,0.245290100574493,73.5876159667969,11.786449432373,115.665618896484,0.248214825987816,29.4535503387451,0.461048513650894,0.214238375425339,5.72040748596191,0.751785159111023,350.324371337891,0.323400378227234,0.33888441324234,0.66111558675766,308.0732421875,-0.889797031879425,157.916732788086,0.456105321645737 +InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,108.599021911621,-0.0600459724664688,0.0319631509482861,-41.1119918823242,21.8843784332275,0.161188200116158,271.567626953125,28.3505191802979,107.044540405273,0.156343519687653,52.3634796142578,0.959405541419983,0.141150578856468,14.9836921691895,0.843656480312347,577.630676269531,0.18643781542778,0.579306960105896,0.420693039894104,288.038116455078,-0.867098808288574,396.637145996094,1.1940211057663 +InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,235.844635009766,-0.0147376181557775,0.0390850305557251,-4.85940027236938,12.8874158859253,0.58500200510025,93.2424087524414,13.5516910552979,8.98299121856689,0.0272436700761318,20.3283081054688,5.25506830215454,0.211803749203682,4.2493371963501,0.972756326198578,320.744659423828,5.46333122253418,0.857635498046875,0.142364501953125,46.9415130615234,-0.079695038497448,282.7861328125,0.48010066151619 +InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-82.9812927246094,-0.0726997181773186,0.0360083691775799,-46.4241218566895,22.9939918518066,0.217134490609169,177.393280029297,18.0040702819824,96.2568664550781,0.150737315416336,27.2959308624268,12.6559791564941,0.2974873483181,14.6833562850952,0.849262654781342,542.316711425781,0.418693661689758,0.435026049613953,0.564973950386047,360.777435302734,-0.786920130252838,277.796142578125,0.605923116207123 +InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,137.151397705078,-0.0790180712938309,0.039303932338953,-36.1785125732422,17.9953498840332,0.234716936945915,136.211288452148,16.6800708770752,130.851028442383,0.285793840885162,27.4759292602539,5.02672290802002,0.218195930123329,8.23919105529785,0.714206159114838,327.000091552734,1.22829222679138,0.649777293205261,0.350222706794739,160.349868774414,-0.470205634832382,297.501251220703,0.87238472700119 +InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-145.017532348633,-0.0937147587537766,0.0310362260788679,-63.3061447143555,20.965576171875,0.152720645070076,179.182220458984,25.929069519043,116.102493286133,0.171871408820152,46.8309288024902,3.98396849632263,0.185181498527527,14.162654876709,0.828128576278687,559.4169921875,0.0,0.392662227153778,0.607337772846222,410.268524169922,-1.36668634414673,265.2509765625,0.883603990077972 +InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,343.346954345703,-0.021819518879056,0.0361689664423466,-15.1312875747681,25.0822677612305,0.20518159866333,359.504913330078,36.357795715332,23.3241901397705,0.0336337946355343,65.0762023925781,0.771320760250092,0.0453237965703011,17.3939208984375,0.966366231441498,670.150634765625,0.136835739016533,0.747555434703827,0.252444535493851,175.063934326172,-0.461521804332733,518.410888671875,1.36668884754181 +InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-155.336700439453,-0.0923226177692413,0.0279187709093094,-33.4702835083008,10.1215629577637,0.365066587924957,37.5586395263672,5.80882787704468,17.9659824371338,0.0495563931763172,21.3911724090576,6.55878019332886,0.15909019112587,3.6694324016571,0.950443625450134,344.570129394531,1.05066609382629,0.285763829946518,0.714236199855804,258.936401367188,-0.585289895534515,103.599708557129,0.234172791242599 +InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,208.576522827148,-0.074732780456543,0.0486746430397034,-47.8765716552734,31.182767868042,0.113970197737217,272.018676757812,37.4797248840332,176.083450317383,0.274856895208359,53.0762748718262,3.86243271827698,0.0998442396521568,19.9768295288086,0.725143074989319,464.553344726562,0.207237794995308,0.662788450717926,0.337211579084396,216.030151367188,-0.99042308330536,424.606658935547,1.94667387008667 +InChI%3D1S%2FCClN%2Fc2-1-3,-74.307861328125,-0.0789391025900841,0.0875321328639984,-17.1811599731445,19.051441192627,0.887264966964722,15.5993556976318,1.08000004291534,133.875015258789,0.615090787410736,5.03999996185303,55.1910171508789,1.0,4.14656162261963,0.384909212589264,83.7758026123047,71.6714782714844,0.329295694828033,0.670704305171967,145.979339599609,-0.178284078836441,71.6714782714844,0.0875321328639984 +InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,,,,,,,30.7776908874512,,,44.8623085021973,,,,,,,,,,,, +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,43.3946228027344,-0.0284716002643108,0.0333030298352242,-10.1572141647339,11.8808212280273,0.20497927069664,71.3754119873047,8.74565601348877,0.0,0.0,19.4143447875977,4.93143606185913,0.130218967795372,4.23847103118896,1.0,356.748992919922,1.80908608436584,0.560819566249847,0.439180463552475,156.677185058594,-0.210261672735214,200.071807861328,0.268497496843338 +InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,267.169219970703,-0.0468228496611118,0.0303045958280563,-36.1039390563965,23.3671207427979,0.187507718801498,400.282257080078,30.2825546264648,91.0835037231445,0.118125319480896,48.5154457092285,3.54576444625854,0.164692342281342,18.0178070068359,0.881874680519104,679.99169921875,1.49165332317352,0.673244595527649,0.326755404472351,251.952972412109,-0.548710763454437,519.122192382812,1.13055992126465 +InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,207.233413696289,-0.0502330139279366,0.0386362746357918,-29.9732513427734,23.0536594390869,0.191090866923332,239.842544555664,25.4205188751221,92.9960021972656,0.155854612588882,40.2594795227051,3.93460273742676,0.164804816246033,13.7557573318481,0.84414541721344,503.688323974609,0.98993182182312,0.673654139041901,0.326345860958099,194.725448608398,-0.55611789226532,401.958862304688,1.14795744419098 +InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,24.3055286407471,-0.0780422315001488,0.0361342541873455,-37.2859573364258,17.2637329101562,0.257811635732651,119.936546325684,15.6680698394775,77.2025680541992,0.161590620875359,30.6719303131104,9.00151634216309,0.187083840370178,8.24803161621094,0.83840936422348,400.563842773438,0.353012084960938,0.525436639785767,0.474563390016556,226.730438232422,-0.614519536495209,251.03596496582,0.680396139621735 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,302.39306640625,-0.0236481372267008,0.0342285186052322,-9.013108253479,13.0456514358521,0.492011576890945,130.257690429688,21.8641395568848,41.9245223999023,0.109999425709248,31.7378597259521,9.80835151672363,0.263627767562866,4.97214126586914,0.890000581741333,339.20947265625,5.79699420928955,0.896701753139496,0.103298239409924,39.3704719543457,-0.0823367685079575,341.763519287109,0.714741349220276 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,93.2263412475586,-0.0502092242240906,0.0298368576914072,-29.0265140533447,17.2490215301514,0.203916251659393,194.05387878418,26.6932773590088,27.6816120147705,0.0478828512132168,39.7507247924805,0.975626945495605,0.197927236557007,9.97185230255127,0.952117145061493,550.429565429688,1.04673397541046,0.580630123615265,0.419369876384735,242.442428588867,-0.634283244609833,335.668762207031,0.878184080123901 +InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,202.799652099609,-0.0422648042440414,0.033745639026165,-33.0849151611328,26.4161052703857,0.187189534306526,385.764190673828,24.336311340332,44.7465286254883,0.0571621097624302,44.9636878967285,4.11015892028809,0.226950168609619,20.6785411834717,0.94283789396286,738.054016113281,0.0,0.629534661769867,0.370465308427811,290.000457763672,-0.681261777877808,492.800109863281,1.15767359733582 +InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,-52.6664695739746,-0.0832969024777412,0.0495481714606285,-47.9173469543457,28.5030651092529,0.193226426839828,150.313400268555,15.6028633117676,183.030517578125,0.318170249462128,37.7391357421875,5.75600099563599,0.183146074414253,16.3966636657715,0.681829750537872,392.229156494141,3.51917481422424,0.45422375202179,0.54577624797821,313.963073730469,-0.971618950366974,261.296600341797,0.808632433414459 +InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,287.623382568359,-0.0223350040614605,0.0303325895220041,-13.1119995117188,17.8070678710938,0.175758108496666,256.746215820312,31.3837604522705,16.552267074585,0.028195159509778,41.336238861084,0.186354130506516,0.0939654260873795,10.4538269042969,0.971804857254028,570.50830078125,0.508274793624878,0.744969069957733,0.255030900239944,149.71858215332,-0.412435710430145,437.341949462891,1.20476317405701 +InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,342.348327636719,-0.0379454009234905,0.0361088439822197,-24.7163276672363,23.5200576782227,0.209462150931358,323.635498046875,30.6853466033936,69.314208984375,0.106413684785366,44.7106513977051,2.8513867855072,0.156036093831062,15.3201551437378,0.893586337566376,582.051330566406,0.323870241641998,0.762792766094208,0.23720720410347,154.508605957031,-0.424396902322769,496.856964111328,1.36474299430847 +InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,250.376098632812,-0.0375686623156071,0.0472099296748638,-19.5788631439209,24.6033973693848,0.21660353243351,201.039627075195,22.9341049194336,92.8330154418945,0.178131505846977,34.2658958435059,4.75600814819336,0.18855020403862,12.8220310211182,0.821868479251862,428.315765380859,0.818291664123535,0.740215539932251,0.259784430265427,135.386352539062,-0.39029198884964,385.762451171875,1.11207664012909 +InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,190.224624633789,-0.0350911319255829,0.0398721694946289,-25.559965133667,29.0424156188965,0.200762391090393,334.553344726562,34.1209335327148,80.2711639404297,0.110203824937344,43.1050682067871,2.22410178184509,0.265532582998276,21.1541519165039,0.889796197414398,648.117004394531,5.37325763702393,0.630579173564911,0.369420826435089,269.081756591797,-0.545776128768921,459.306396484375,0.931607067584991 +InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,141.448089599609,-0.052894402295351,0.0414157472550869,-35.4389152526855,27.7482891082764,0.164487555623055,271.830444335938,26.0173473358154,75.7516555786133,0.113063231110573,54.0226516723633,2.37867832183838,0.081189252436161,18.591178894043,0.886936783790588,594.242065429688,0.183199405670166,0.605559289455414,0.394440740346909,264.272796630859,-0.694054484367371,405.720886230469,1.06553685665131 +InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-178.217361450195,-0.0900551825761795,0.033290408551693,-64.4328842163086,23.8186950683594,0.148889571428299,192.201751708984,22.1642761230469,135.823760986328,0.189835250377655,41.8937225341797,0.686913371086121,0.187391191720963,17.0418548583984,0.810164749622345,579.658508300781,2.71676540374756,0.375456482172012,0.62454354763031,446.849792480469,-1.39361941814423,268.632446289062,0.837801396846771 +InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,-18.6455001831055,-0.0804985910654068,0.0287960413843393,-32.8010597229004,11.7336311340332,0.359549582004547,79.2186508178711,11.9988632202148,65.9130859375,0.161760315299034,28.1031360626221,12.4308309555054,0.226403653621674,4.78114652633667,0.838239669799805,341.560668945312,3.74135875701904,0.477120608091354,0.522879362106323,213.059616088867,-0.50606507062912,194.414123535156,0.461777746677399 +InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,116.455116271973,-0.057492658495903,0.0329434797167778,-40.8518905639648,23.4082660675049,0.136350870132446,293.820709228516,31.0859336853027,52.6717376708984,0.0741272419691086,54.9480667114258,0.368896216154099,0.181009367108345,16.6329402923584,0.92587274312973,657.886657714844,0.0,0.581946194171906,0.418053805828094,297.051635742188,-0.962317764759064,413.506774902344,1.33958148956299 +InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,357.526702880859,-0.0315516255795956,0.0402981527149677,-16.7394256591797,21.3798160552979,0.259942978620529,235.578063964844,27.7837600708008,65.6694259643555,0.123778253793716,38.7982406616211,6.8624701499939,0.145979359745979,11.3428659439087,0.876221716403961,464.871459960938,3.10987591743469,0.836945474147797,0.163054510951042,86.507080078125,-0.236651539802551,444.033782958984,1.21471297740936 +InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,387.010711669922,-0.0241090729832649,0.0238530021160841,-19.7205410003662,19.5110816955566,0.20419605076313,492.820831298828,44.3945541381836,45.6457633972168,0.0558035895228386,52.5774459838867,1.00604200363159,0.139213547110558,15.9595146179199,0.94419640302658,772.326049804688,1.31396222114563,0.736567258834839,0.263432741165161,215.480545043945,-0.414899706840515,602.491271972656,1.16007435321808 +InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,191.261352539062,-0.0456979721784592,0.0317506864666939,-50.8497505187988,35.3301124572754,0.132708176970482,725.501708984375,42.9170379638672,168.387191772461,0.151327252388,73.2429656982422,0.767213761806488,0.101643837988377,39.3130683898926,0.848672747612,944.348205566406,0.882251024246216,0.585941970348358,0.414058029651642,460.737030029297,-1.07766890525818,651.998413085938,1.52503132820129 +InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,-227.186889648438,-0.0531273186206818,0.0235327556729317,-38.9086532592773,17.2345962524414,0.110368110239506,184.988159179688,12.2256555557251,9.43459510803223,0.0128823462873697,38.7343444824219,6.85696506500244,0.17470882833004,12.6220359802246,0.987117648124695,722.931640625,0.593390583992004,0.344895303249359,0.655104696750641,479.776580810547,-0.76945561170578,252.58967590332,0.405098021030426 +InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-41.7204246520996,-0.06257014721632,0.0247353687882423,-39.6819305419922,15.6871480941772,0.163239359855652,187.874710083008,29.985725402832,86.393180847168,0.136224076151848,45.2342758178711,0.0,0.146517500281334,9.94877529144287,0.863775908946991,547.805908203125,0.117836363613605,0.467107772827148,0.532892227172852,337.959747314453,-0.867298364639282,296.239318847656,0.760232150554657 +InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-26.6965599060059,-0.0558328628540039,0.0277635660022497,-45.8787994384766,22.8137874603271,0.181485533714294,326.640716552734,27.494140625,68.5451278686523,0.0834169760346413,57.0618591308594,3.24581933021545,0.155457153916359,18.7464714050293,0.916583001613617,753.171630859375,0.0880005210638046,0.483755618333817,0.516244351863861,424.206665039062,-0.883489906787872,397.510101318359,0.827889323234558 +InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,194.394927978516,-0.0374469198286533,0.0354058295488358,-29.7845573425293,28.1611156463623,0.223851352930069,393.624237060547,30.8233814239502,41.4399566650391,0.0521007776260376,51.7786178588867,3.20664143562317,0.121711544692516,22.3988075256348,0.947899222373962,753.940795898438,0.339256107807159,0.622202455997467,0.377797573804855,300.492889404297,-0.653722643852234,494.887817382812,1.07662904262543 +InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,138.980239868164,-0.0586936846375465,0.0462009310722351,-30.9641723632812,24.3735523223877,0.190614104270935,175.817260742188,23.0501041412354,49.6509971618652,0.0941152274608612,40.3858947753906,1.23769187927246,0.118254959583282,12.8584003448486,0.905884802341461,477.904449462891,0.0,0.631720960140228,0.368279010057449,194.28759765625,-0.660457491874695,333.267852783203,1.13290429115295 +InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,121.482696533203,-0.039111502468586,0.0280097611248493,-12.4560251235962,8.92040061950684,0.455862015485764,70.0576553344727,11.3928632736206,16.3753471374512,0.0514180473983288,15.7451372146606,7.46489906311035,0.215010657906532,2.84092211723328,0.94858193397522,302.099365234375,6.09828090667725,0.690725803375244,0.309274196624756,98.4960098266602,-0.146915912628174,219.978698730469,0.328118592500687 +InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,306.497436523438,-0.0210888274013996,0.025067787617445,-10.6154870986938,12.6183776855469,0.293951064348221,203.831619262695,28.1753463745117,28.6351585388184,0.0568868778645992,38.1646537780762,6.56317186355591,0.28730434179306,6.35171508789062,0.943113148212433,474.735046386719,1.35530006885529,0.804445385932922,0.195554628968239,98.4363708496094,-0.177904859185219,404.933807373047,0.731840193271637 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-178.969955444336,-0.0901385545730591,0.0297142062336206,-26.2065029144287,8.63898277282715,0.36738058924675,16.2471618652344,3.22320699691772,22.0140552520752,0.0757184252142906,9.83679294586182,24.3019962310791,0.710292398929596,2.51166152954102,0.924281597137451,268.721710205078,15.6364164352417,0.192212015390396,0.807787954807281,234.852874755859,-0.274219363927841,55.8829116821289,0.0652501136064529 +InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-216.080963134766,-0.0806915685534477,0.0151340449228883,-30.0695629119873,5.63967370986938,0.294045507907867,29.1722297668457,6.27962112426758,8.42339515686035,0.0226041525602341,22.3803787231445,2.47686171531677,0.399980425834656,2.10161375999451,0.977395832538605,364.224731445312,0.0,0.210073724389076,0.789926290512085,294.364562988281,-0.611853063106537,78.283576965332,0.162716761231422 +InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,222.45979309082,-0.0459563620388508,0.029440013691783,-29.748649597168,19.057222366333,0.149421900510788,281.515838623047,36.2257270812988,79.9272537231445,0.12347336858511,45.9102745056152,5.62559366226196,0.230469509959221,12.3361940383911,0.876526653766632,567.396606445312,1.65253388881683,0.671830356121063,0.328169614076614,212.432022094727,-0.533023953437805,434.891815185547,1.09120905399323 +InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,96.8954696655273,-0.0732987150549889,0.0467076376080513,-25.0293598175049,15.9492874145508,0.317501068115234,74.8445816040039,11.6196556091309,86.1106491088867,0.252175837755203,21.8203449249268,10.7691049575806,0.260947048664093,5.446213722229,0.747824192047119,255.360000610352,2.00236940383911,0.641879618167877,0.3581203520298,122.287590026855,-0.405580669641495,219.183059692383,0.726945519447327 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,0.333333343267441,15.3747186660767,2.35320711135864,20.6932125091553,0.0725431963801384,8.96679306030273,22.7199974060059,0.712559044361115,2.49706029891968,0.927456796169281,264.560455322266,14.745135307312,0.188949048519135,0.811050951480865,231.355255126953,-0.292296975851059,53.8984069824219,0.0680958852171898 +InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,145.812896728516,-0.0566502511501312,0.041591715067625,-28.9956455230713,21.288143157959,0.196721315383911,168.304275512695,24.4208984375,123.136566162109,0.240578100085258,39.3591003417969,3.81240010261536,0.160878926515579,10.8960409164429,0.75942188501358,388.699584960938,0.485199421644211,0.642440974712372,0.357559025287628,183.011627197266,-0.549716591835022,328.824523925781,0.987698435783386 +InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-107.958778381348,-0.0680299922823906,0.0170526225119829,-56.8341636657715,14.2462396621704,0.133343547582626,303.874145507812,31.3023128509521,119.660293579102,0.143232315778732,48.3576889038086,2.79493999481201,0.205865442752838,11.9017086029053,0.85676771402359,715.767761230469,0.0,0.435387134552002,0.564612865447998,471.693420410156,-1.19011270999908,363.734649658203,0.917725801467896 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-237.937942504883,-0.135229870676994,0.0105708846822381,-50.6522026062012,3.95946979522705,0.16666667163372,25.5875282287598,9.07924175262451,0.0,0.0,27.6407585144043,8.7852897644043,0.108260042965412,1.48307371139526,1.0,374.563720703125,0.0,0.182379886507988,0.817620098590851,306.250823974609,-0.811379194259644,68.3128814697266,0.180987775325775 +InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,95.110740661621,-0.062003917992115,0.0266654565930367,-38.6880760192871,16.6382255554199,0.198829129338264,224.336898803711,29.9153461456299,98.164810180664,0.15732504427433,52.8066520690918,6.84021282196045,0.159634932875633,10.3816165924072,0.842674970626831,525.796997070312,0.80826884508133,0.576215207576752,0.423784792423248,264.425537109375,-0.714622259140015,359.536254882812,0.97166347503662 +InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,164.925689697266,-0.0885360687971115,0.0611055940389633,-44.9971656799316,31.0560264587402,0.193743988871574,171.062149047852,16.1480693817139,199.217620849609,0.391979038715363,25.7939300537109,6.67078876495361,0.148540437221527,15.7837724685669,0.608020961284637,309.017791748047,0.616624355316162,0.662253260612488,0.337746739387512,171.654861450195,-0.596848964691162,336.580535888672,1.17030036449432 +InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,343.115936279297,-0.0228774100542068,0.0238771047443151,-11.2820978164673,11.7751016616821,0.405153214931488,206.205261230469,25.0085544586182,34.544864654541,0.0700487643480301,34.8314476013184,13.9959621429443,0.175294801592827,5.80694437026978,0.929951250553131,458.609619140625,0.589868009090424,0.847878754138947,0.152121245861053,75.0192794799805,-0.112444154918194,418.135223388672,0.626730382442474 +InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,218.52685546875,-0.0332104787230492,0.0350757502019405,-24.3975601196289,25.7678508758545,0.174198925495148,350.112518310547,24.7177257537842,38.4354209899902,0.0523191168904305,35.522274017334,1.38525712490082,0.117292188107967,18.9299488067627,0.94768089056015,696.198974609375,2.33862376213074,0.648731708526611,0.351268291473389,258.053771972656,-0.523075520992279,476.580627441406,0.966029942035675 +InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.26397562026978,-0.0621508732438087,0.0278529059141874,-45.3044242858887,20.3031711578369,0.164063066244125,267.961730957031,28.8009338378906,105.668449401855,0.144961267709732,60.9950675964355,2.29411387443542,0.141532972455025,14.7998476028442,0.85503876209259,623.274230957031,0.427298009395599,0.504296600818634,0.495703369379044,361.33935546875,-0.936271250247955,367.603332519531,0.952501893043518 +InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,17.2723693847656,-0.0713273137807846,0.0225632395595312,-42.8833656311035,13.5654573440552,0.166205540299416,185.924621582031,26.0255184173584,19.8803901672363,0.0330667831003666,43.4944801330566,3.3042311668396,0.231726557016373,8.15581607818604,0.966933190822601,581.338989257812,0.0,0.514364421367645,0.485635548830032,291.973510742188,-0.876570105552673,309.245880126953,0.92842561006546 +InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,230.505294799805,-0.0544911101460457,0.0425966940820217,-32.8346633911133,25.6674537658691,0.197826385498047,250.99250793457,27.1864833831787,124.1708984375,0.206069111824036,41.0995178222656,1.41410160064697,0.14735908806324,15.4664173126221,0.793930888175964,478.398284912109,0.778553068637848,0.691268742084503,0.308731257915497,186.031951904297,-0.506670236587524,416.537231445312,1.13446652889252 +InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,71.0936431884766,-0.083755686879158,0.059483990073204,-26.6546630859375,18.9303646087646,0.446386635303497,61.9518356323242,6.9924488067627,94.3027038574219,0.296322911977768,17.1295509338379,22.5902633666992,0.269748449325562,6.02445650100708,0.70367705821991,223.940322875977,5.93158388137817,0.61169707775116,0.388302892446518,123.574684143066,-0.313502937555313,194.668334960938,0.493864059448242 +InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,26.4409446716309,-0.06645717471838,0.0294138453900814,-30.2405986785889,13.3844432830811,0.22805443406105,109.546028137207,19.44407081604,81.4758377075195,0.179052472114563,34.6139297485352,0.428652256727219,0.200327754020691,6.09044218063354,0.820947527885437,373.563049316406,0.674104034900665,0.529053509235382,0.470946490764618,214.298980712891,-0.65023809671402,240.73991394043,0.730466723442078 +InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,307.132598876953,-0.0474633723497391,0.0358224399387836,-30.5425128936768,23.0516128540039,0.209937706589699,305.863220214844,28.0657253265381,94.9380264282227,0.147534653544426,42.0502738952637,2.21813011169434,0.198774933815002,14.8336315155029,0.852465331554413,548.558410644531,0.150028884410858,0.73864358663559,0.261356443166733,168.181945800781,-0.466483056545258,475.314514160156,1.31837093830109 +InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,-17.3823661804199,-0.0670951455831528,0.0269697401672602,-47.6075592041016,19.1364593505859,0.233754083514214,245.565856933594,20.7445182800293,95.5557327270508,0.134670317173004,43.0394821166992,12.1091756820679,0.142971158027649,13.5783319473267,0.865329682826996,613.997253417969,0.113861337304115,0.487751185894012,0.512248814105988,363.467681884766,-0.785160839557648,346.085296630859,0.747611522674561 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,139.852661132812,-0.0453966297209263,0.0406124927103519,-14.7087497711182,13.1586637496948,0.555112063884735,75.1462249755859,10.9320697784424,56.3760185241699,0.173997208476067,21.5499305725098,19.1130332946777,0.335458278656006,4.26347732543945,0.826002776622772,267.629302978516,7.36165571212769,0.715818464756012,0.284181535243988,92.0763244628906,-0.184496283531189,231.929000854492,0.46472355723381 +InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,118.837646484375,-0.0536717213690281,0.0511359348893166,-25.1530933380127,23.9647045135498,0.269789904356003,137.661483764648,12.0252771377563,72.5707931518555,0.154851689934731,33.5147247314453,5.13309574127197,0.110724419355392,11.2309885025024,0.84514832496643,396.076263427734,3.31410717964172,0.626788020133972,0.37321200966835,174.904708862305,-0.41829925775528,293.742340087891,0.702509462833405 +InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,87.2878494262695,-0.0569503642618656,0.0356638357043266,-25.6652812957764,16.0722827911377,0.256584703922272,121.21605682373,17.50927734375,62.5709953308105,0.138842850923538,30.0287227630615,3.93129563331604,0.264469027519226,7.24314403533936,0.86115711927414,388.089538574219,0.748547494411469,0.596844375133514,0.403155654668808,181.686340332031,-0.460640519857407,268.974182128906,0.681946754455566 +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,276.948059082031,-0.0446017757058144,0.035785648971796,-19.3297443389893,15.5089673995972,0.273766398429871,153.923904418945,22.0108985900879,74.5704803466797,0.172065168619156,26.6231021881104,2.47150826454163,0.204412758350372,6.72135543823242,0.827934861183167,358.814605712891,1.87712359428406,0.819517254829407,0.180482730269432,78.2185211181641,-0.230118870735168,355.166564941406,1.04489994049072 +InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,264.521575927734,-0.00439725071191788,0.0302427839487791,-1.53488481044769,10.5564117431641,0.624312400817871,107.086250305176,20.131311416626,0.0,0.0,24.0886878967285,0.0,0.0744587928056717,3.68477416038513,1.0,349.055541992188,1.05254864692688,0.878910422325134,0.121089570224285,42.2669868469238,-0.0674963742494583,306.78857421875,0.489912241697311 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-194.176345825195,-0.120815426111221,0.0117880180478096,-32.9208030700684,3.21209812164307,0.25,10.6695623397827,3.86641407012939,0.0,0.0,13.5735864639282,13.8313856124878,0.354643374681473,0.875259459018707,1.0,272.488403320312,0.0,0.143697962164879,0.85630202293396,233.332366943359,-0.483261704444885,39.1560249328613,0.0810972228646278 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,97.6334686279297,-0.0601407885551453,0.0404749810695648,-23.6728897094727,15.9319438934326,0.326332598924637,96.6855926513672,16.448070526123,88.677131652832,0.225283563137054,22.1719303131104,11.9515466690063,0.305621832609177,6.27120351791382,0.774716436862946,304.947387695312,2.65274477005005,0.624018549919128,0.375981479883194,147.995513916016,-0.373431235551834,245.628982543945,0.619785904884338 +InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,118.053092956543,-0.0394958071410656,0.0320028178393841,-26.6192150115967,21.5691223144531,0.206901207566261,266.904113769531,28.3665542602539,48.9329986572266,0.0726035013794899,46.3934478759766,1.79715502262115,0.112210899591446,14.5370645523071,0.927396476268768,625.042724609375,1.69047009944916,0.587579607963562,0.412420362234116,277.961334228516,-0.773068785667419,396.014404296875,1.10139918327332 +InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-159.789154052734,-0.062544085085392,0.0263525694608688,-56.2958946228027,23.719934463501,0.160559579730034,333.176452636719,27.0609321594238,116.78978729248,0.129752099514008,59.2550659179688,1.8061591386795,0.138510793447495,21.3502998352051,0.870247900485992,783.309631347656,0.0261358674615622,0.411238044500351,0.588761925697327,529.944274902344,-1.13630294799805,370.155151367188,0.793684065341949 +InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,274.309539794922,-0.03741804510355,0.0490005351603031,-21.4103946685791,28.0378303527832,0.18721716105938,242.182388305664,27.094898223877,69.965690612793,0.122276090085506,42.071102142334,1.02369260787964,0.144377589225769,16.0430889129639,0.877723932266235,502.228668212891,1.00798666477203,0.739699602127075,0.260300368070602,148.942413330078,-0.451395839452744,423.251953125,1.28273856639862 +InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,304.049713134766,-0.0342537388205528,0.0484775044023991,-15.2597503662109,21.5963172912598,0.234623789787292,166.957153320312,22.977725982666,50.2163963317871,0.112721316516399,34.0022735595703,2.14908504486084,0.149167090654373,9.6209774017334,0.88727867603302,395.275146484375,5.70879507064819,0.841251969337463,0.158748045563698,70.7209167480469,-0.200086817145348,374.770629882812,1.06031811237335 +InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,63.6937141418457,-0.0871603563427925,0.0503319762647152,-61.6133842468262,35.579517364502,0.136571735143661,272.364044189453,32.3935203552246,210.456420898438,0.297718703746796,48.9844818115234,2.20918369293213,0.187957257032394,25.151050567627,0.702281296253204,496.440460205078,5.51496505737305,0.545051634311676,0.454948365688324,321.601593017578,-1.0501743555069,385.295288085938,1.25816309452057 +InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-157.579681396484,-0.0754006505012512,0.0229279696941376,-35.5070724487305,10.7970561981201,0.166287913918495,73.7759704589844,7.04762077331543,0.0,0.0,20.6723785400391,7.39241361618042,0.171776577830315,5.08446311950684,1.0,470.911987304688,1.1560583114624,0.332686692476273,0.667313277721405,314.245849609375,-0.50849848985672,156.666152954102,0.253510117530823 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,22.4781932830811,-0.0723671689629555,0.0416450649499893,-32.033203125,18.4341163635254,0.227560520172119,102.943717956543,22.6784496307373,66.2688827514648,0.149710029363632,22.9055519104004,3.13664197921753,0.363705605268478,8.15983009338379,0.85029000043869,376.37939453125,0.320574879646301,0.525390565395355,0.474609404802322,210.085037231445,-0.597479701042175,232.563232421875,0.661407470703125 +InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,12.408145904541,-0.0619680769741535,0.0409227646887302,-57.315559387207,37.8503112792969,0.0881693810224533,433.477447509766,33.4753456115723,60.6140213012695,0.0655342862010002,65.7446517944336,0.682959079742432,0.163326501846313,35.0085372924805,0.934465706348419,864.306701660156,2.70688199996948,0.506707668304443,0.493292331695557,456.256286621094,-1.25838720798492,468.664428710938,1.29260981082916 +InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,0.0,,,14.5200004577637,,,,,,,,,,,, +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.51829767227173,-0.0680654942989349,0.0292602945119143,-25.7713184356689,11.0786876678467,0.476484477519989,72.5339279174805,5.21282815933228,0.0,0.0,12.3071718215942,36.1017227172852,0.231378927826881,4.19467163085938,1.0,378.625305175781,11.6038112640381,0.50596672296524,0.49403327703476,187.053497314453,-0.175123825669289,191.571792602539,0.179353967308998 +InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,,,,,,,101.242111206055,,,147.243896484375,,,,,,,,,,,, +InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-185.910202026367,-0.0859759747982025,0.0131748272106051,-33.8211097717285,5.18269538879395,0.159170120954514,40.8068237304688,9.23403453826904,0.0,0.0,23.7659645080566,7.23917579650879,0.168065756559372,2.03876161575317,1.0,393.378631591797,0.475689738988876,0.263700664043427,0.736299335956573,289.644409179688,-0.586156249046326,103.734214782715,0.209927946329117 +InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,339.147888183594,-0.0431370697915554,0.0227896831929684,-28.3678894042969,14.9869976043701,0.198898956179619,327.748962402344,37.8150024414062,67.950569152832,0.103327699005604,55.6629981994629,4.37292957305908,0.0994701981544495,9.85578060150146,0.896672308444977,589.671447753906,0.0375384427607059,0.757859289646149,0.242140710353851,159.237075805664,-0.362712353467941,498.384979248047,1.13522803783417 +InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,474.048492431641,-0.023955937474966,0.0301252603530884,-15.4856576919556,19.4736480712891,0.238029047846794,362.148864746094,41.9590377807617,50.4299087524414,0.0780138447880745,58.516960144043,2.14887881278992,0.180373340845108,12.5882043838501,0.921986162662506,595.992614746094,0.640992283821106,0.866670787334442,0.13332924246788,86.187026977539,-0.21172109246254,560.235534667969,1.37623584270477 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,67.9994049072266,-0.0467348694801331,0.0328027941286564,-20.8422756195068,14.6290111541748,0.259276390075684,114.606712341309,16.0432777404785,43.6207275390625,0.0978112444281578,28.3567237854004,7.06638956069946,0.276717275381088,6.52407693862915,0.902188777923584,402.347686767578,1.75788176059723,0.576237916946411,0.423762083053589,188.984512329102,-0.426537334918976,256.983917236328,0.58001172542572 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-42.9451141357422,-0.0843264386057854,0.0443972088396549,-27.3381233215332,14.3933076858521,0.5,45.5895919799805,3.0264139175415,0.0,0.0,7.45358610153198,40.5810012817383,0.500762104988098,4.66622352600098,1.0,324.193969726562,26.362642288208,0.433766335248947,0.566233694553375,183.569549560547,-0.168652877211571,140.624435424805,0.129197433590889 +InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-44.9308776855469,-0.0780456811189651,0.0329349376261234,-44.6190757751465,18.8290557861328,0.17981643974781,150.579483032227,25.7048625946045,57.2686653137207,0.100171774625778,39.1591377258301,0.768145203590393,0.287738502025604,10.7646579742432,0.8998281955719,514.435913085938,2.51503014564514,0.460704475641251,0.539295554161072,308.317749023438,-0.859131753444672,263.386871337891,0.733931243419647 +InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,170.255981445312,-0.0364189594984055,0.0446937046945095,-12.5199127197266,15.3645610809326,0.553626418113708,88.3553314208984,10.9320697784424,54.0341567993164,0.157179027795792,21.5499305725098,14.899486541748,0.335092812776566,5.28194570541382,0.842821002006531,289.740447998047,9.08826351165771,0.747627317905426,0.252372652292252,86.7593078613281,-0.164042636752129,257.015289306641,0.485958963632584 +InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,149.564270019531,-0.0547937676310539,0.0256076958030462,-31.9544086456299,14.9337930679321,0.198552131652832,213.658248901367,28.8141403198242,67.8981552124023,0.11642824858427,48.7018585205078,1.96212518215179,0.209912270307541,8.70902919769287,0.883571743965149,515.27783203125,0.712957441806793,0.628232538700104,0.371767461299896,216.805847167969,-0.637865602970123,366.3701171875,1.07789945602417 +InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-295.005249023438,-0.123513005673885,0.0497599318623543,-90.0209884643555,36.2669372558594,0.124273128807545,158.096969604492,22.5016555786133,163.873901367188,0.22484265267849,42.2583427429199,2.29857158660889,0.187083646655083,26.4327259063721,0.775157332420349,564.964233398438,6.51894950866699,0.297619491815567,0.702380478382111,511.921691894531,-1.7702260017395,216.916442871094,0.750097393989563 +InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-159.452926635742,-0.10771132260561,0.0633297935128212,-89.775260925293,52.7841377258301,0.105015479028225,280.894226074219,26.3548622131348,364.7822265625,0.437661498785019,47.9651374816895,1.77050709724426,0.160280674695969,43.9945373535156,0.562338471412659,468.698028564453,0.0252030566334724,0.404345095157623,0.595654904842377,496.466613769531,-1.95227551460266,337.013671875,1.32525229454041 +InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,512.418273925781,-0.0489593110978603,0.0547437928617001,-40.4648475646973,45.245719909668,0.124129474163055,553.307434082031,45.4814872741699,143.580596923828,0.173721343278885,66.7185134887695,0.0,0.0743748992681503,37.395565032959,0.826278686523438,682.9189453125,3.34659123420715,0.809993088245392,0.190006911754608,157.040618896484,-0.484550923109055,669.458923339844,2.06562423706055 +InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,176.278472900391,-0.0577768720686436,0.0494300350546837,-19.5470809936523,16.7231769561768,0.467983245849609,87.0495452880859,13.3452768325806,95.8530197143555,0.28332045674324,19.7967224121094,16.6595401763916,0.294441163539886,5.65778827667236,0.716679573059082,242.467132568359,10.6823720932007,0.760520219802856,0.239479795098305,81.0208435058594,-0.178211852908134,257.29931640625,0.565950572490692 +InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.87971162796021,-0.0678005963563919,0.0280364565551281,-31.3097591400146,12.9470052719116,0.216799408197403,107.983421325684,22.3204498291016,39.2436714172363,0.0849813148379326,33.5635528564453,3.17971348762512,0.208002269268036,5.97882032394409,0.915018677711487,422.548095703125,0.183335930109024,0.506366193294525,0.493633806705475,227.956039428711,-0.709222912788391,233.835739135742,0.727515995502472 +InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,-59.2171478271484,-0.0905376151204109,0.0380657166242599,-60.7589645385742,25.5455532073975,0.124809250235558,205.311401367188,27.7584838867188,143.87532043457,0.214390233159065,42.5415153503418,4.75937604904175,0.145843312144279,17.1433849334717,0.785609781742096,527.215515136719,0.353166311979294,0.455879926681519,0.544120073318481,365.153991699219,-1.13113868236542,305.936828613281,0.947701513767242 +InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,26.7691917419434,-0.0965991839766502,0.0191975776106119,-35.3305587768555,7.02139616012573,0.23528091609478,71.7796249389648,23.884069442749,156.719192504883,0.428494364023209,26.2359294891357,9.09932422637939,0.185918897390366,2.56803274154663,0.571505606174469,209.024688720703,0.0373812131583691,0.536595523357391,0.463404446840286,169.487350463867,-0.439538776874542,196.256530761719,0.508960485458374 +InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,119.834251403809,-0.0481572560966015,0.0386457405984402,-24.2370014190674,19.4499626159668,0.274749398231506,156.805358886719,16.7744846343994,64.5099868774414,0.128176912665367,30.4855155944824,7.12034130096436,0.239617377519608,9.7889461517334,0.871823072433472,438.778686523438,0.85906332731247,0.619051218032837,0.380948781967163,191.727203369141,-0.451186865568161,311.561462402344,0.733189821243286 +InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,127.22191619873,-0.0378933064639568,0.0258158799260855,-20.8206195831299,14.1846332550049,0.260456949472427,185.901000976562,23.1293125152588,24.4186668395996,0.0444417148828506,38.7706871032715,4.52468633651733,0.254628509283066,7.79379987716675,0.95555830001831,525.035095214844,0.856826364994049,0.615771293640137,0.384228736162186,211.115921020508,-0.394499629735947,338.337860107422,0.632231593132019 +InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,197.896072387695,-0.0592999383807182,0.0452088713645935,-35.1386451721191,26.7888736724854,0.15619558095932,234.194869995117,26.1133117675781,143.207778930664,0.241677284240723,40.1206893920898,1.59248173236847,0.146454155445099,15.8739576339722,0.758322715759277,449.350128173828,2.72201943397522,0.666984558105469,0.333015412092209,197.330917358398,-0.669655561447144,395.226989746094,1.34122908115387 +InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,-86.4152297973633,-0.0676553100347519,0.0333475880324841,-30.1002769470215,14.8365535736084,0.112718388438225,79.7474899291992,12.3072423934937,0.0,0.0,20.6927585601807,0.63740748167038,0.106836728751659,6.6008768081665,1.0,444.906372070312,2.44490933418274,0.402883797883987,0.597116231918335,265.660797119141,-0.612667262554169,179.245559692383,0.413376361131668 +InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,158.262832641602,-0.0423478037118912,0.0422575697302818,-17.7765617370605,17.7386837005615,0.253031075000763,121.323059082031,18.4716911315918,29.746955871582,0.0708639994263649,32.4683074951172,3.4280948638916,0.108870349824429,7.44626092910767,0.929135978221893,390.0283203125,0.332364052534103,0.688508987426758,0.311491012573242,130.756225585938,-0.370817601680756,289.019073486328,0.819642424583435 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,253.659255981445,-0.0515058003365993,0.0368540287017822,-29.0930938720703,20.8170299530029,0.217999920248985,231.168060302734,22.6656913757324,106.330184936523,0.188244700431824,29.5943088531494,7.31969165802002,0.204176470637321,11.7585163116455,0.811755299568176,458.520660400391,1.72726905345917,0.72453647851944,0.27546352148056,155.595794677734,-0.409554988145828,409.255035400391,1.07722997665405 +InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,37.423641204834,-0.0692941546440125,0.0490032471716404,-38.1282424926758,26.9634246826172,0.132010400295258,161.676605224609,28.9768981933594,123.398216247559,0.224263548851013,43.8631019592285,1.84215795993805,0.115948215126991,14.8362884521484,0.775736451148987,426.839294433594,0.0437569804489613,0.534006834030151,0.465993195772171,256.406921386719,-1.1481522321701,293.83056640625,1.3157297372818 +InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,72.4764785766602,-0.115114949643612,0.0642285570502281,-33.5208015441895,18.7029800415039,1.0,52.9493827819824,3.14441394805908,109.358840942383,0.375553011894226,3.89558601379395,109.358840942383,0.347584366798401,5.44619846343994,0.624446988105774,181.835311889648,27.6555805206299,0.624446988105774,0.375553011894226,109.358840942383,-0.115114949643612,181.835311889648,0.191406220197678 +InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,306.299438476562,-0.0209374092519283,0.0220382288098335,-11.7937669754028,12.4138450622559,0.296367108821869,244.913269042969,35.4093475341797,13.0283651351929,0.0231291819363832,43.7766532897949,2.05940842628479,0.202039510011673,6.99255561828613,0.976870834827423,550.258483886719,0.0890401378273964,0.771885812282562,0.228114157915115,128.493713378906,-0.247538730502129,434.793151855469,0.837614119052887 +InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,163.39079284668,-0.0429791249334812,0.021852795034647,-29.3391666412354,14.9175405502319,0.161645844578743,288.765411376953,31.6229686737061,22.3737277984619,0.0327754095196724,54.6950302124023,1.07721662521362,0.174224615097046,10.183274269104,0.967224597930908,660.263916015625,0.0328747741878033,0.619676113128662,0.38032391667366,259.623413085938,-0.634746074676514,423.014221191406,1.03421568870544 +InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,41.5971755981445,-0.0754476115107536,0.0215050131082535,-24.9885292053223,7.12253999710083,0.373046219348907,61.7365188598633,11.7720699310303,0.0,0.0,19.8279304504395,26.8394298553467,0.107733801007271,2.35901165008545,1.0,331.203704833984,2.25221109390259,0.562796950340271,0.437203049659729,144.803268432617,-0.203263074159622,186.400451660156,0.261653810739517
\ No newline at end of file |