path: root/cv/data/csv/MOU_constitutional.csv

SMILES,nAtomLC,ALogP,nB,nRotB,MLogP,XLogP,AMR,ALogp2,nAtom,nAtomP
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,1.78369998931885,4.0,1.0,1.78999996185303,1.68900001049042,25.0105991363525,3.18158578872681,10.0,4.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,2.49469995498657,5.0,2.0,1.46000003814697,3.0550000667572,35.636100769043,6.2235279083252,11.0,0.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,-0.32039999961853,18.0,0.0,2.11999988555908,1.47300004959106,64.7283020019531,0.102656163275242,27.0,14.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,3.0,1.2393000125885,13.0,4.0,2.45000004768372,2.54399991035461,57.9244995117188,1.53586447238922,27.0,8.0
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,18.0,-1.90499997138977,17.0,8.0,1.24000000953674,-3.41100001335144,57.6123008728027,3.62902498245239,33.0,6.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-1.15409994125366,10.0,1.0,1.67999994754791,-0.824999988079071,39.926700592041,1.331946849823,17.0,10.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,0.478399991989136,16.0,2.0,2.67000007629395,0.924000024795532,71.1719970703125,0.228866562247276,29.0,7.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.0,-0.346500009298325,7.0,1.0,1.78999996185303,1.057000041008,7.91300010681152,0.120062246918678,11.0,7.0
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,5.0,-1.71449995040894,21.0,5.0,2.33999991416931,0.101999998092651,77.7994995117188,2.93951034545898,33.0,19.0
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,7.0,1.22479999065399,19.0,8.0,2.23000001907349,-0.565999984741211,81.6709976196289,1.50013506412506,37.0,7.0
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%2C1-4H3,11.0,-0.770600020885468,28.0,16.0,3.66000008583069,7.65399980545044,106.09700012207,0.59382438659668,66.0,12.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,-0.483700007200241,5.0,0.0,1.78999996185303,0.757000029087067,18.8031997680664,0.233965694904327,11.0,3.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,3.11319994926453,24.0,0.0,3.66000008583069,5.95599985122681,93.4252014160156,9.69201469421387,32.0,20.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,-0.281399995088577,6.0,0.0,1.89999997615814,-0.0410000011324883,27.3862991333008,0.079185962677002,11.0,6.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,1.09949994087219,9.0,0.0,2.23000001907349,1.10800004005432,43.0695991516113,1.20890021324158,20.0,7.0
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,9.0,2.8150999546051,22.0,8.0,3.10999989509583,3.43700003623962,98.2973022460938,7.92478799819946,43.0,7.0
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,4.0,1.27230000495911,33.0,3.0,3.54999995231628,3.28200006484985,111.438301086426,1.61874723434448,58.0,6.0
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,9.0,0.431699991226196,8.0,3.0,2.00999999046326,1.07099997997284,37.693000793457,0.186364889144897,25.0,0.0
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.0,0.350100010633469,3.0,1.0,1.46000003814697,0.570999979972839,16.4715003967285,0.122570008039474,7.0,2.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,2.88779997825623,6.0,1.0,1.12999999523163,3.22900009155273,36.3208999633789,8.33938884735107,8.0,0.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,8.0,2.01740002632141,25.0,6.0,2.33999991416931,0.679000020027161,100.696998596191,4.0699028968811,47.0,9.0
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,5.0,-0.667200028896332,4.0,0.0,1.35000002384186,-0.397000014781952,19.1849002838135,0.445155829191208,11.0,4.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,1.09949994087219,9.0,0.0,2.23000001907349,1.10800004005432,43.0695991516113,1.20890021324158,20.0,7.0
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,13.0,-2.59859991073608,12.0,10.0,2.67000007629395,4.80000019073486,47.8146018981934,6.75272178649902,40.0,0.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,3.0,-0.162799999117851,13.0,2.0,2.33999991416931,2.64800000190735,49.5388984680176,0.0265038404613733,24.0,8.0
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,1.20550000667572,21.0,0.0,2.45000004768372,1.80400002002716,86.3414001464844,1.45323026180267,26.0,17.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.0,-1.48860001564026,10.0,1.0,1.89999997615814,0.0719999969005585,44.6988983154297,2.21592998504639,20.0,9.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,2.0,0.595399975776672,10.0,1.0,1.89999997615814,3.00600004196167,8.38790035247803,0.354501157999039,17.0,9.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,8.0,0.208199992775917,7.0,3.0,1.24000000953674,-0.689999997615814,28.0988006591797,0.0433472394943237,17.0,5.0
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,5.0,-2.54320001602173,11.0,2.0,1.57000005245209,0.319000005722046,31.3752994537354,6.46786642074585,24.0,5.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,2.0,1.44280004501343,8.0,1.0,2.33999991416931,3.60500001907349,37.0376014709473,2.08167195320129,20.0,2.0
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%2918,0.0,5.84999990463257,26.0,0.0,1.24000000953674,6.35799980163574,92.3588027954102,34.2224998474121,22.0,0.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,2.0,0.166700005531311,25.0,3.0,2.67000007629395,6.9210000038147,33.880500793457,0.0277888905256987,36.0,22.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.0,0.321799993515015,11.0,1.0,2.00999999046326,0.61599999666214,45.7897987365723,0.103555239737034,20.0,10.0
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,3.0,-0.1875,19.0,2.0,2.00999999046326,2.58500003814697,7.40290021896362,0.03515625,24.0,17.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,2.0,-0.181199997663498,10.0,2.0,1.24000000953674,-0.512000024318695,36.1629981994629,0.0328334383666515,18.0,3.0
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%2C3-4H2,7.0,2.72370004653931,19.0,3.0,1.67999994754791,2.76999998092651,77.7978973388672,7.41854190826416,27.0,5.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,2.2056999206543,5.0,2.0,1.46000003814697,2.37899994850159,29.6690998077393,4.8651123046875,11.0,0.0
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,-0.397199988365173,3.0,0.0,1.57000005245209,-0.386000007390976,12.7243995666504,0.157767847180367,8.0,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,2.68379998207092,12.0,0.0,1.46000003814697,3.61999988555908,56.1422996520996,7.20278263092041,13.0,7.0
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,10.0,-0.0278999991714954,9.0,4.0,1.89999997615814,1.88100004196167,40.8586006164551,0.000778410001657903,24.0,5.0
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,7.0,0.567900002002716,23.0,8.0,1.78999996185303,4.84499979019165,42.1492004394531,0.322510421276093,39.0,13.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.6172000169754,3.0,0.0,1.24000000953674,2.07399988174438,21.364200592041,2.6153359413147,5.0,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,3.16650009155273,11.0,6.0,1.89999997615814,2.74499988555908,62.7835998535156,10.0267219543457,26.0,3.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,4.0,-0.745999991893768,3.0,0.0,1.24000000953674,-0.633000016212463,15.1128997802734,0.556515991687775,8.0,4.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,5.0,1.13820004463196,11.0,3.0,2.23000001907349,1.33299994468689,46.1640014648438,1.29549920558929,21.0,6.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,7.0,0.0841000005602837,14.0,5.0,1.46000003814697,0.834999978542328,55.7243003845215,0.0070728100836277,29.0,5.0
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,11.0,-0.034000001847744,10.0,4.0,1.57000005245209,-0.247999995946884,39.0854988098145,0.00115599995478988,23.0,4.0
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,0.0,6.4899001121521,22.0,1.0,1.78999996185303,8.16300010681152,127.279197692871,42.1188011169434,22.0,12.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,8.0,0.79339998960495,7.0,5.0,1.46000003814697,0.643999993801117,33.3348007202148,0.629483580589294,16.0,0.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,7.0,-1.2257000207901,18.0,7.0,1.89999997615814,1.08200001716614,38.7584991455078,1.50234043598175,35.0,11.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,3.0,0.697700023651123,10.0,1.0,1.67999994754791,2.77900004386902,8.50139999389648,0.486785292625427,14.0,9.0
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,2.0,-0.0593000017106533,8.0,1.0,1.89999997615814,0.105999998748302,38.8675994873047,0.00351649010553956,16.0,8.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,-1.13999998569489,10.0,7.0,2.00999999046326,2.42499995231628,41.5252990722656,1.29960000514984,29.0,3.0
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,5.0,-0.179800003767014,13.0,3.0,2.00999999046326,0.805999994277954,53.5410003662109,0.0323280394077301,25.0,10.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,1.28159999847412,5.0,0.0,1.24000000953674,1.182000041008,12.4054002761841,1.64249861240387,6.0,2.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,0.341699987649918,9.0,1.0,2.00999999046326,0.975000023841858,39.2047996520996,0.116758890450001,17.0,8.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,5.0,3.94350004196167,17.0,2.0,1.67999994754791,2.41400003433228,69.4048004150391,15.5511922836304,20.0,11.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,2.0,0.235100001096725,27.0,1.0,2.67000007629395,0.137999996542931,88.9273986816406,0.0552720092236996,48.0,5.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,0.821900010108948,5.0,2.0,1.46000003814697,0.9200000166893,19.8181991577148,0.675519585609436,13.0,4.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,0.635500013828278,3.0,0.0,1.67999994754791,0.319999992847443,16.2707004547119,0.403860241174698,7.0,4.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.39919996261597,5.0,1.0,1.24000000953674,2.57599997520447,30.7637996673584,5.75616073608398,8.0,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,4.0,-0.63620001077652,3.0,1.0,1.46000003814697,0.583999991416931,17.9934005737305,0.404750436544418,12.0,2.0
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0,1.92560005187988,27.0,2.0,3.22000002861023,1.61300003528595,99.7927017211914,3.70793533325195,38.0,9.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,4.0,0.530700027942657,10.0,1.0,1.89999997615814,0.665000021457672,43.4962005615234,0.281642496585846,18.0,10.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,5.0,0.948599994182587,20.0,2.0,2.77999997138977,1.75199997425079,76.3904037475586,0.899841964244843,31.0,16.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,1.3128000497818,10.0,0.0,1.67999994754791,2.0550000667572,48.6542015075684,1.72344386577606,14.0,7.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,10.0,0.0,2.33999991416931,1.5,47.3516006469727,2.38980674743652,23.0,7.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.0,3.67490005493164,14.0,1.0,1.24000000953674,3.16300010681152,30.9638004302979,13.5048904418945,14.0,9.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.0,1.74279999732971,4.0,0.0,1.35000002384186,2.64199995994568,25.2621994018555,3.03735184669495,6.0,2.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,-0.241999998688698,11.0,5.0,1.46000003814697,-0.272000014781952,50.472599029541,0.0585639998316765,24.0,0.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,4.0,1.9621000289917,19.0,1.0,2.89000010490417,2.59800004959106,74.8607025146484,3.8498363494873,30.0,15.0
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,9.0,1.35950005054474,8.0,4.0,1.78999996185303,2.47000002861023,40.8679008483887,1.84824025630951,21.0,0.0
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,1.0,-1.73510003089905,18.0,2.0,1.35000002384186,-1.72200000286102,51.6804008483887,3.01057195663452,33.0,4.0
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.0,-1.10399997234344,17.0,1.0,2.33999991416931,1.09800004959106,69.7819976806641,1.21881604194641,28.0,16.0
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,7.0,-0.351000010967255,16.0,6.0,2.33999991416931,1.067999958992,65.0727005004883,0.123200997710228,33.0,10.0
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0,-1.8309999704361,17.0,2.0,2.33999991416931,0.264999985694885,72.8355026245117,3.35256099700928,29.0,16.0
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,2.66899991035461,20.0,0.0,2.11999988555908,4.15999984741211,25.7005996704102,7.12356090545654,22.0,14.0
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.0,4.4987998008728,25.0,0.0,1.35000002384186,3.7260000705719,83.1997985839844,20.239200592041,21.0,2.0
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,10.0,2.13459992408752,33.0,13.0,3.66000008583069,4.4210000038147,128.031402587891,4.55651712417603,66.0,14.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.716000020503998,38.7876014709473,0.426539599895477,17.0,7.0
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,2.0,0.508700013160706,12.0,1.0,1.67999994754791,1.0110000371933,49.937198638916,0.258775681257248,17.0,10.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.277200013399124,8.0,0.0,1.89999997615814,1.08299994468689,34.1668014526367,0.076839841902256,14.0,8.0
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,-1.54639995098114,11.0,1.0,1.57000005245209,1.48099994659424,11.3299999237061,2.391352891922,18.0,11.0
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,5.0,0.461699992418289,11.0,3.0,1.78999996185303,1.60599994659424,44.5610008239746,0.213166892528534,20.0,11.0
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,4.0,-1.55309998989105,14.0,2.0,1.35000002384186,-1.27699995040894,45.6244010925293,2.4121196269989,21.0,11.0
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,2.0,-0.254099994897842,27.0,4.0,2.23000001907349,2.17000007629395,44.3172988891602,0.0645668134093285,37.0,20.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,-0.125900000333786,5.0,1.0,1.67999994754791,0.680999994277954,24.7532005310059,0.0158508103340864,15.0,3.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,3.0,0.878000020980835,12.0,3.0,2.11999988555908,1.62899994850159,49.1493988037109,0.770883977413177,23.0,10.0
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,4.0,0.134100005030632,11.0,2.0,2.00999999046326,0.172000005841255,42.0176010131836,0.0179828107357025,24.0,5.0
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,2.0,0.0834000036120415,11.0,2.0,2.00999999046326,0.745999991893768,50.5564002990723,0.00695555983111262,21.0,8.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.0,1.02269995212555,16.0,3.0,2.45000004768372,1.54799997806549,64.6376037597656,1.04591524600983,25.0,15.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,-0.621299982070923,9.0,0.0,1.78999996185303,0.409000009298325,42.771598815918,0.386013686656952,16.0,8.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,-0.499000012874603,8.0,3.0,1.78999996185303,2.0699999332428,30.1527004241943,0.249000996351242,20.0,5.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,2.0,-0.641600012779236,5.0,1.0,1.57000005245209,-0.861999988555908,17.0060005187988,0.411650568246841,11.0,0.0
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,7.0,-0.099200002849102,31.0,7.0,3.54999995231628,4.57399988174438,105.645500183105,0.00984064023941755,65.0,4.0
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,-1.35080003738403,12.0,0.0,1.46000003814697,0.296000003814697,38.5666007995605,1.82466065883636,16.0,8.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,0.548799991607666,13.0,2.0,1.57000005245209,2.68199992179871,11.273699760437,0.301181435585022,19.0,12.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,1.8614000082016,4.0,1.0,2.00999999046326,2.34800004959106,24.5764007568359,3.46480989456177,13.0,4.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,0.0,1.82760000228882,22.0,1.0,2.55999994277954,1.48300004005432,84.3552017211914,3.34012174606323,31.0,17.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,-0.344300001859665,6.0,0.0,1.67999994754791,-0.174999997019768,24.4801998138428,0.118542492389679,16.0,0.0
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,5.0,-0.24889999628067,18.0,4.0,2.67000007629395,2.30900001525879,65.4906005859375,0.0619512088596821,36.0,6.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,1.03320002555847,10.0,4.0,1.12999999523163,1.20700001716614,42.2757987976074,1.06750226020813,18.0,7.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,3.0,0.757499992847443,10.0,2.0,1.67999994754791,0.722000002861023,45.0453987121582,0.57380622625351,21.0,0.0
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,2.0,-1.48800003528595,10.0,1.0,1.67999994754791,-1.56200003623962,32.7886009216309,2.21414399147034,20.0,1.0
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,2.0,-0.0487999990582466,17.0,2.0,2.33999991416931,1.86800003051758,62.2924003601074,0.00238144001923501,30.0,6.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,3.0,2.89599990844727,10.0,1.0,1.89999997615814,2.74000000953674,50.6747016906738,8.38681602478027,15.0,6.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,-0.0716999992728233,3.0,0.0,1.46000003814697,0.32600000500679,13.9007997512817,0.00514088990166783,9.0,3.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,5.0,-1.45299994945526,4.0,2.0,1.35000002384186,-1.49899995326996,20.5730991363525,2.11120891571045,13.0,2.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.0,1.07599997520447,6.0,2.0,2.00999999046326,1.5110000371933,32.5885009765625,1.15777599811554,15.0,6.0
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%2C1H2,0.0,2.33809995651245,23.0,0.0,2.00999999046326,3.00500011444092,76.1249008178711,5.46671152114868,27.0,2.0
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,4.0,4.40570020675659,19.0,2.0,2.55999994277954,4.06599998474121,88.3156967163086,19.410192489624,26.0,14.0
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,10.0,-0.865499973297119,19.0,7.0,2.23000001907349,0.953999996185303,74.4692993164062,0.749090254306793,38.0,13.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,-0.141599997878075,4.0,0.0,1.67999994754791,0.270000010728836,15.6279001235962,0.0200505591928959,10.0,0.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,3.0,1.73790001869202,11.0,3.0,2.45000004768372,2.51500010490417,51.2809982299805,3.02029633522034,23.0,7.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,8.0,0.597400009632111,7.0,5.0,1.89999997615814,1.81400001049042,36.3188018798828,0.356886774301529,20.0,2.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,0.0,-3.09120011329651,49.0,0.0,3.44000005722046,-2.21799993515015,146.364196777344,9.55551719665527,64.0,15.0
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,11.0,-1.3808000087738,20.0,7.0,1.89999997615814,-2.07399988174438,70.2841033935547,1.90660858154297,35.0,13.0
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%2C1H3,7.0,2.66939997673035,22.0,5.0,2.67000007629395,1.82099997997284,90.053596496582,7.12569618225098,35.0,6.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,4.25909996032715,18.0,1.0,2.23000001907349,4.27099990844727,83.0523986816406,18.1399326324463,22.0,12.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,-0.397199988365173,3.0,0.0,1.57000005245209,-0.386000007390976,12.7243995666504,0.157767847180367,8.0,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,4.0,1.20179998874664,3.0,0.0,1.67999994754791,1.86199998855591,20.6812992095947,1.44432318210602,9.0,2.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,5.0,0.446099996566772,4.0,1.0,1.57000005245209,0.864000022411346,21.1310005187988,0.199005216360092,10.0,1.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.0,-0.954599976539612,8.0,1.0,1.67999994754791,0.818000018596649,26.8162994384766,0.911261141300201,18.0,3.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.0,-0.761099994182587,13.0,3.0,1.57000005245209,0.759999990463257,50.7221984863281,0.579273223876953,23.0,5.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,8.0,2.80049991607666,22.0,5.0,2.89000010490417,2.48799991607666,90.2861022949219,7.84280014038086,38.0,12.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,1.00199997425079,2.0,0.0,1.57000005245209,1.54900002479553,14.7774000167847,1.00400400161743,6.0,2.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,3.0,1.09700000286102,2.0,0.0,1.57000005245209,1.39800000190735,15.6061000823975,1.20340895652771,8.0,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,1.24150002002716,2.0,0.0,1.57000005245209,1.73599994182587,18.589599609375,1.54132223129272,8.0,0.0
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,4.0,0.232800006866455,18.0,4.0,2.00999999046326,0.681999981403351,64.4306030273438,0.0541958399116993,32.0,6.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.926999986171722,38.7876014709473,0.426539599895477,17.0,7.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,5.0,1.50109994411469,4.0,1.0,1.57000005245209,2.03699994087219,25.2399997711182,2.25330114364624,11.0,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,-0.634299993515015,16.0,2.0,2.45000004768372,0.757000029087067,69.2856979370117,0.402336478233337,27.0,15.0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,2.0,1.01540005207062,8.0,1.0,2.11999988555908,1.06299996376038,36.029598236084,1.03103721141815,14.0,8.0
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,1.0,5.04790019989014,19.0,2.0,1.67999994754791,4.52099990844727,80.5724029541016,25.481294631958,26.0,2.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,4.0,1.32949995994568,28.0,2.0,3.54999995231628,3.98399996757507,93.5656967163086,1.76757025718689,53.0,4.0
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,3.0,0.364499986171722,11.0,2.0,1.78999996185303,0.88400000333786,45.2159996032715,0.132860243320465,21.0,7.0
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,29.0,-2.49959993362427,28.0,21.0,3.54999995231628,9.37199974060059,108.505699157715,6.2480001449585,80.0,5.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,1.23570001125336,9.0,5.0,2.11999988555908,2.18600010871887,39.9681015014648,1.52695453166962,24.0,3.0
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,5.21360015869141,18.0,0.0,1.78999996185303,4.35300016403198,76.4124984741211,27.1816253662109,26.0,2.0
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%2C1H2,0.0,4.24259996414185,20.0,0.0,1.67999994754791,4.35500001907349,78.1775970458984,17.9996547698975,24.0,2.0
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,3.03819990158081,21.0,0.0,1.67999994754791,3.03200006484985,73.127197265625,9.23065948486328,23.0,2.0
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0,2.6774001121521,16.0,2.0,2.67000007629395,3.03699994087219,70.3940963745117,7.16847085952759,26.0,7.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.0,0.154499992728233,10.0,1.0,2.11999988555908,0.955999970436096,45.4310989379883,0.023870250210166,21.0,8.0
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,7.0,-0.625699996948242,6.0,2.0,1.57000005245209,0.550999999046326,27.4659996032715,0.391500502824783,15.0,5.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,-0.706900000572205,5.0,0.0,1.78999996185303,0.526000022888184,16.86669921875,0.499707609415054,13.0,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,4.0,0.229800000786781,25.0,5.0,3.10999989509583,2.36999988555908,95.2453002929688,0.0528080388903618,43.0,18.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,3.0,0.563000023365021,31.0,4.0,2.23000001907349,-0.305999994277954,113.425003051758,0.316969007253647,45.0,27.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,5.0,-1.93599998950958,13.0,3.0,1.35000002384186,-1.98099994659424,43.4147987365723,3.74809598922729,27.0,3.0
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,4.0,0.906000018119812,12.0,3.0,2.33999991416931,0.680000007152557,52.488899230957,0.820836007595062,24.0,7.0
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,6.0,-0.297300010919571,16.0,6.0,2.33999991416931,1.24899995326996,68.1613006591797,0.0883872881531715,35.0,9.0
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%2C1-2H3,12.0,-1.27579998970032,25.0,13.0,3.0,3.28099989891052,93.1712036132812,1.62766563892365,54.0,8.0
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%2C1-4H3,26.0,-2.28920006752014,25.0,19.0,3.44000005722046,7.35599994659424,92.5029983520508,5.24043655395508,68.0,3.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,0.915000021457672,17.0,1.0,2.77999997138977,1.18599998950958,75.1350021362305,0.837225019931793,32.0,14.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,0.862399995326996,6.0,3.0,1.78999996185303,0.955999970436096,26.3542995452881,0.743733763694763,15.0,5.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.14079999923706,8.0,0.0,1.89999997615814,1.97000002861023,40.3881988525391,4.58302450180054,12.0,6.0
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,6.0,-1.52900004386902,5.0,3.0,1.67999994754791,0.560000002384186,25.0181999206543,2.33784103393555,18.0,2.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,2.0,-0.602800011634827,7.0,1.0,1.78999996185303,0.382999986410141,8.89589977264404,0.363367825746536,13.0,5.0
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,10.0,-1.29809999465942,9.0,6.0,1.67999994754791,-2.06399989128113,38.8650016784668,1.68506360054016,25.0,0.0
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,7.0,1.38090002536774,6.0,4.0,1.57000005245209,1.54999995231628,31.6991004943848,1.90688478946686,15.0,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,2.0,-1.13530004024506,28.0,1.0,2.77999997138977,1.65199995040894,90.2273025512695,1.28890609741211,36.0,18.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,3.0,0.697700023651123,10.0,1.0,1.67999994754791,2.77900004386902,8.50139999389648,0.486785292625427,14.0,9.0
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,1.8396999835968,21.0,2.0,2.67000007629395,1.55400002002716,78.5282974243164,3.38449597358704,31.0,6.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,-0.445600003004074,13.0,0.0,2.33999991416931,0.129999995231628,56.2523994445801,0.198559358716011,22.0,12.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,4.0,-0.180999994277954,18.0,4.0,1.35000002384186,2.51999998092651,25.4272003173828,0.0327610000967979,23.0,17.0
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,3.0,-2.74819993972778,20.0,4.0,1.78999996185303,-1.40199995040894,62.8157997131348,7.55260324478149,35.0,5.0
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%29,4.0,-0.560000002384186,14.0,3.0,2.11999988555908,0.867999970912933,58.6713981628418,0.31360000371933,28.0,11.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,-1.55309998989105,9.0,0.0,1.78999996185303,0.180000007152557,39.6609001159668,2.4121196269989,17.0,9.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,-0.356000006198883,11.0,0.0,1.89999997615814,1.14199995994568,38.6888008117676,0.126736000180244,16.0,9.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,3.0,1.04019999504089,13.0,2.0,2.33999991416931,2.47099995613098,50.7649993896484,1.08201599121094,22.0,8.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.0,-0.848299980163574,12.0,2.0,1.67999994754791,1.20899999141693,14.4237003326416,0.719612896442413,20.0,11.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,0.75110000371933,12.0,0.0,2.45000004768372,1.67700004577637,52.7025985717773,0.564151227474213,20.0,11.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,1.01489996910095,10.0,1.0,2.23000001907349,1.00499999523163,39.464900970459,1.03002202510834,17.0,6.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,0.543099999427795,2.0,0.0,1.57000005245209,1.08800005912781,10.1890001296997,0.294957607984543,6.0,2.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.0,4.00790023803711,16.0,2.0,3.0,4.46000003814697,72.6567001342773,16.0632629394531,40.0,7.0
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,0.0,2.29620003700256,31.0,0.0,3.88000011444092,2.8840000629425,111.360397338867,5.27253437042236,40.0,24.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,9.0,-1.26059997081757,8.0,5.0,2.23000001907349,2.85500001907349,35.0635986328125,1.58911240100861,27.0,0.0
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,2.0,0.445600003004074,22.0,2.0,2.55999994277954,0.644999980926514,81.4896011352539,0.198559358716011,40.0,8.0
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,5.0,-0.670000016689301,4.0,1.0,1.12999999523163,-0.663999974727631,16.2616004943848,0.448900014162064,10.0,5.0
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,2.0,-0.160999998450279,18.0,6.0,2.33999991416931,0.569999992847443,61.7322006225586,0.0259210001677275,30.0,8.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,6.0,-0.94650000333786,5.0,2.0,1.46000003814697,-1.20700001716614,24.0685005187988,0.895862221717834,14.0,4.0
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,5.0,0.0452000014483929,20.0,3.0,2.00999999046326,-0.216000005602837,77.581901550293,0.00204304000362754,32.0,17.0
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,5.0,4.80690002441406,20.0,3.0,2.45000004768372,4.05600023269653,93.4157028198242,23.1062870025635,28.0,6.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.68799996376038,3.0,0.0,1.46000003814697,1.93299996852875,20.460599899292,2.84934401512146,6.0,2.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,1.02180004119873,9.0,0.0,2.00999999046326,1.08200001716614,43.5037994384766,1.04407525062561,17.0,7.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,6.0,1.97979998588562,21.0,4.0,3.22000002861023,4.05200004577637,91.2618026733398,3.9196081161499,40.0,16.0
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,4.0,0.459100008010864,10.0,3.0,2.11999988555908,0.882000029087067,47.4837989807129,0.210772812366486,22.0,6.0
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,-0.172900006175041,17.0,0.0,2.23000001907349,1.74300003051758,62.4096984863281,0.0298944097012281,25.0,14.0
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,5.0,-0.657800018787384,4.0,0.0,0.910000026226044,-1.76400005817413,13.1971998214722,0.432700842618942,7.0,5.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,10.0,-1.12549996376038,9.0,5.0,1.89999997615814,1.94200003147125,38.3126983642578,1.26675021648407,24.0,5.0
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,30.0,-0.275499999523163,29.0,15.0,2.55999994277954,2.73799991607666,106.290199279785,0.0759002491831779,68.0,4.0
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,4.0,4.31829977035522,19.0,3.0,2.55999994277954,3.40300011634827,87.8585968017578,18.6477146148682,28.0,6.0
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,6.0,2.43160009384155,21.0,3.0,2.33999991416931,6.1100001335144,37.0377998352051,5.91267871856689,29.0,6.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,-0.0163000002503395,9.0,4.0,0.800000011920929,0.47299998998642,25.9393005371094,0.00026569000328891,15.0,9.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.0,0.0841000005602837,14.0,5.0,1.46000003814697,0.834999978542328,55.7243003845215,0.0070728100836277,29.0,5.0
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,2.0,0.691200017929077,18.0,1.0,2.77999997138977,2.05100011825562,74.5651016235352,0.477757453918457,30.0,14.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,7.0,-0.354999989271164,16.0,5.0,1.01999998092651,-1.21200001239777,33.9707984924316,0.126025006175041,27.0,8.0
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,4.0,0.321799993515015,11.0,1.0,2.00999999046326,0.61599999666214,45.7897987365723,0.103555239737034,20.0,10.0
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,11.0,2.4867000579834,21.0,9.0,2.45000004768372,2.3840000629425,90.7237014770508,6.18367671966553,44.0,7.0
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,2.0,0.659500002861023,21.0,3.0,1.35000002384186,0.365000009536743,19.2740001678467,0.434940248727798,32.0,8.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.0,1.91530001163483,8.0,1.0,2.33999991416931,2.93700003623962,39.8829002380371,3.66837406158447,16.0,8.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,-0.280600011348724,3.0,0.0,1.24000000953674,0.34799998998642,8.30230045318604,0.0787363573908806,7.0,2.0
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.0,0.239399999380112,17.0,3.0,1.46000003814697,1.51699995994568,22.1271991729736,0.0573123581707478,21.0,16.0
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.0,-0.6632000207901,3.0,1.0,1.46000003814697,-0.367000013589859,18.5746002197266,0.439834237098694,12.0,2.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,-0.621299982070923,9.0,0.0,1.78999996185303,0.409000009298325,42.771598815918,0.386013686656952,16.0,8.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,12.0,1.12810003757477,11.0,8.0,1.46000003814697,0.898000001907349,48.6879005432129,1.27260959148407,23.0,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,4.0,1.32850003242493,11.0,2.0,2.00999999046326,1.51600003242493,45.5429992675781,1.76491224765778,21.0,10.0
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,2.0,0.217899993062019,18.0,3.0,2.45000004768372,2.33699989318848,70.7602996826172,0.0474804118275642,30.0,16.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,0.924300014972687,4.0,2.0,1.35000002384186,0.833999991416931,22.2912998199463,0.854330480098724,9.0,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-1.70729994773865,10.0,2.0,1.67999994754791,-1.71599996089935,38.8917999267578,2.91487336158752,17.0,10.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,6.0,3.6470000743866,30.0,8.0,4.09999990463257,6.34200000762939,132.098602294922,13.3006086349487,57.0,21.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,3.37639999389648,7.0,1.0,1.01999998092651,3.88199996948242,41.8779983520508,11.4000768661499,8.0,0.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.0,-0.47189998626709,17.0,3.0,1.67999994754791,2.20499992370605,19.2633991241455,0.222689613699913,28.0,9.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,-2.37120008468628,17.0,1.0,2.33999991416931,-0.582000017166138,73.6706008911133,5.62258958816528,30.0,16.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.82099997997284,3.0,0.0,1.24000000953674,2.41199994087219,24.172700881958,3.31604099273682,5.0,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.0,-0.0983999967575073,11.0,2.0,1.78999996185303,2.23900008201599,10.2016000747681,0.00968256033957005,18.0,10.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,2.0,-0.291900008916855,9.0,1.0,2.00999999046326,0.564000010490417,41.1491012573242,0.0852056071162224,18.0,8.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,2.0,-0.494700014591217,11.0,2.0,1.78999996185303,-0.572000026702881,44.8667984008789,0.244728088378906,19.0,11.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,3.58459997177124,4.0,0.0,1.12999999523163,2.86400008201599,26.8490009307861,12.8493576049805,5.0,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,-0.261799991130829,6.0,0.0,1.67999994754791,-0.379999995231628,22.0869998931885,0.0685392394661903,14.0,0.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.0,-0.538999974727631,24.0,0.0,2.89000010490417,2.46499991416931,85.2645034790039,0.290520995855331,45.0,13.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,0.759599983692169,17.0,1.0,2.33999991416931,1.55599999427795,76.0034027099609,0.576992154121399,26.0,14.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,-0.810400009155273,17.0,0.0,2.23000001907349,1.15900003910065,52.7211990356445,0.656748175621033,35.0,3.0
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.0,3.58100008964539,26.0,0.0,3.88000011444092,6.65000009536743,103.743797302246,12.8235607147217,36.0,22.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,2.02480006217957,3.0,0.0,1.24000000953674,2.75,26.9811992645264,4.09981489181519,5.0,0.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,0.370599985122681,20.0,0.0,2.55999994277954,0.206000000238419,70.934196472168,0.137344360351562,26.0,18.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,6.0,-0.300999999046326,5.0,1.0,1.24000000953674,0.667999982833862,19.657600402832,0.090600997209549,10.0,6.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,3.0,1.85199999809265,21.0,4.0,3.0,2.47399997711182,93.3126983642578,3.42990398406982,41.0,16.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,4.0,0.636699974536896,13.0,3.0,2.23000001907349,1.36000001430511,55.1216011047363,0.40538689494133,26.0,10.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0,-0.456800013780594,17.0,0.0,2.45000004768372,0.953999996185303,61.1085014343262,0.208666235208511,30.0,7.0
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,10.0,0.972699999809265,9.0,3.0,1.46000003814697,1.63300001621246,40.3573989868164,0.946145296096802,20.0,6.0
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,2.0,0.0531000010669231,17.0,3.0,1.46000003814697,2.11700010299683,31.3509006500244,0.00281961006112397,24.0,10.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.575399994850159,8.0,0.0,1.89999997615814,0.901000022888184,39.2218017578125,0.33108514547348,14.0,7.0
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,3.0,-0.994899988174438,22.0,5.0,1.78999996185303,0.88400000333786,33.6077995300293,0.989826023578644,32.0,14.0
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,4.0,0.81690001487732,21.0,3.0,2.55999994277954,1.78699994087219,83.5300979614258,0.667325615882874,35.0,18.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,5.0,0.46450001001358,11.0,2.0,2.00999999046326,1.87300002574921,47.4842987060547,0.215760245919228,21.0,10.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,1.97959995269775,5.0,2.0,1.67999994754791,1.94000005722046,30.9741992950439,3.91881608963013,12.0,2.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.0,-0.0465999990701675,9.0,1.0,1.78999996185303,2.89400005340576,2.88579988479614,0.00217155995778739,14.0,9.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,1.94640004634857,10.0,0.0,1.67999994754791,2.46600008010864,46.7098999023438,3.78847289085388,13.0,7.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,2.42880010604858,5.0,0.0,1.24000000953674,3.02600002288818,30.9454002380371,5.89906930923462,6.0,2.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,0.573300004005432,4.0,0.0,1.78999996185303,0.800999999046326,22.0650997161865,0.328672885894775,15.0,0.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,7.0,1.99810004234314,19.0,4.0,2.33999991416931,2.25799989700317,73.4293975830078,3.99240350723267,32.0,7.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,-0.0447000004351139,5.0,0.0,1.57000005245209,-0.138999998569489,15.5530996322632,0.00199808995239437,9.0,3.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,-0.884400010108948,6.0,0.0,1.24000000953674,0.347000002861023,18.7336006164551,0.782163381576538,12.0,5.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,15.0,1.72119998931885,14.0,6.0,2.00999999046326,3.44000005722046,70.0038986206055,2.96252942085266,32.0,3.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,5.0,2.52049994468689,22.0,4.0,2.23000001907349,1.17999994754791,87.6377029418945,6.3529200553894,39.0,9.0
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,8.0,1.09650003910065,21.0,6.0,3.0,0.94599997997284,89.5445022583008,1.20231223106384,42.0,6.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,0.278899997472763,8.0,1.0,1.89999997615814,0.377000004053116,36.4939994812012,0.0777852088212967,14.0,6.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,6.0,0.59799998998642,14.0,4.0,1.24000000953674,1.09899997711182,31.4605007171631,0.357603996992111,23.0,12.0
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,-0.252600014209747,10.0,0.0,1.67999994754791,0.986000001430511,47.4878005981445,0.0638067573308945,16.0,8.0
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,6.0,1.60720002651215,20.0,5.0,2.89000010490417,3.10800004005432,84.3436965942383,2.58309173583984,34.0,10.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.0,0.0781999975442886,17.0,1.0,2.45000004768372,4.86499977111816,12.6166000366211,0.00611524004489183,26.0,9.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.0,0.655900001525879,11.0,2.0,2.00999999046326,1.22899997234344,43.3296012878418,0.430204808712006,19.0,10.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.110399998724461,16.0,2.0,2.45000004768372,0.731000006198883,75.4600982666016,0.0121881598606706,27.0,7.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,-1.63800001144409,16.0,12.0,2.23000001907349,3.35999989509583,60.3110008239746,2.68304395675659,44.0,5.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,0.767099976539612,12.0,0.0,2.23000001907349,0.76800000667572,44.7696990966797,0.588442385196686,19.0,9.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,5.0,0.202900007367134,13.0,2.0,2.00999999046326,0.888000011444092,50.4095001220703,0.0411684103310108,21.0,13.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.351799994707108,6.0,0.0,1.46000003814697,0.122000001370907,26.6289005279541,0.123763240873814,12.0,3.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,-1.00600004196167,8.0,0.0,1.46000003814697,-0.90200001001358,26.2705993652344,1.01203596591949,12.0,8.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,10.0,0.0,2.33999991416931,1.28900003433228,47.3516006469727,2.38980674743652,23.0,7.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,2.0,0.689499974250793,20.0,4.0,2.89000010490417,2.06800007820129,86.6268005371094,0.475410252809525,36.0,17.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,0.746500015258789,20.0,0.0,2.77999997138977,0.479000002145767,75.5550003051758,0.557262241840363,29.0,17.0
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,7.0,1.44840002059937,6.0,1.0,1.12999999523163,1.02999997138977,28.1583003997803,2.09786248207092,8.0,3.0
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,0.715399980545044,24.0,2.0,3.22000002861023,1.83599996566772,101.539497375488,0.511797189712524,39.0,22.0
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,2.0,1.00919997692108,25.0,0.0,3.44000005722046,2.48000001907349,85.42919921875,1.01848459243774,48.0,2.0
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,3.0,-1.88810002803802,57.0,9.0,3.22000002861023,1.7610000371933,203.248397827148,3.56492161750793,79.0,52.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,5.0,-1.24100005626678,4.0,2.0,1.57000005245209,-0.00899999961256981,22.1065998077393,1.54008102416992,15.0,2.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,4.0,-1.24890005588531,30.0,6.0,2.33999991416931,0.386000007390976,108.446899414062,1.55975115299225,42.0,28.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,4.0,0.208299994468689,14.0,2.0,2.23000001907349,0.847000002861023,51.972900390625,0.0433888882398605,23.0,8.0
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,4.0,1.80560004711151,14.0,6.0,2.11999988555908,0.955999970436096,61.850399017334,3.26019144058228,26.0,6.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,50.0,-4.60459995269775,49.0,31.0,3.44000005722046,1.73099994659424,161.808502197266,21.2023410797119,109.0,3.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,1.80079996585846,3.0,1.0,1.46000003814697,2.41599988937378,26.6226005554199,3.24288058280945,8.0,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,7.0,-1.81700003147125,6.0,4.0,1.78999996185303,1.12899994850159,27.9298000335693,3.30148911476135,21.0,2.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,3.0,2.70040011405945,21.0,4.0,1.78999996185303,4.47599983215332,38.7883987426758,7.29216003417969,36.0,15.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,1.40339994430542,6.0,0.0,2.11999988555908,2.08200001716614,30.9557991027832,1.96953153610229,12.0,6.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,4.16340017318726,12.0,0.0,1.46000003814697,3.83400011062622,54.0810012817383,17.3339004516602,18.0,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,-0.543600022792816,9.0,0.0,2.00999999046326,0.0130000002682209,42.3373985290527,0.295500963926315,19.0,8.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,13.0,-2.11150002479553,23.0,10.0,3.0,4.09899997711182,87.2708969116211,4.4584321975708,50.0,8.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,1.21889996528625,14.0,1.0,2.67000007629395,2.16000008583069,63.0211982727051,1.48571717739105,24.0,13.0
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,2.0,-0.244200006127357,40.0,4.0,2.55999994277954,-0.224000006914139,138.330795288086,0.0596336387097836,69.0,6.0
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.0,0.392899990081787,15.0,2.0,1.46000003814697,1.60199999809265,29.1082000732422,0.154370412230492,21.0,8.0
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,10.0,-0.759100019931793,36.0,5.0,3.76999998092651,1.95899999141693,124.11319732666,0.57623279094696,77.0,4.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,8.0,2.78870010375977,22.0,5.0,2.89000010490417,2.96399998664856,90.8908004760742,7.77684783935547,38.0,13.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,1.41499996185303,3.0,1.0,1.89999997615814,1.9559999704361,20.2943992614746,2.00222492218018,10.0,4.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.0,0.0678000003099442,22.0,1.0,2.55999994277954,3.65100002288818,19.0799007415771,0.00459684012457728,29.0,19.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.94780004024506,11.0,0.0,2.55999994277954,3.22399997711182,49.1528015136719,3.7939248085022,18.0,10.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,1.0,-1.10309994220734,29.0,1.0,3.0,-1.05200004577637,94.7273025512695,1.21682965755463,54.0,4.0
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InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,5.0,-1.19690001010895,4.0,1.0,1.35000002384186,-1.62999999523163,19.7747001647949,1.43256962299347,11.0,4.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,2.0,-0.553399980068207,17.0,2.0,2.11999988555908,1.38499999046326,57.1469993591309,0.306251555681229,31.0,8.0
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,8.0,3.22259998321533,16.0,2.0,2.33999991416931,2.78099989891052,69.1766967773438,10.3851509094238,27.0,9.0
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InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,7.0,1.87860000133514,19.0,9.0,2.45000004768372,3.21099996566772,81.5868988037109,3.52913784980774,38.0,7.0
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.0,1.96370005607605,8.0,1.0,2.11999988555908,1.86699998378754,40.0634994506836,3.85611772537231,15.0,6.0
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.0,0.273499995470047,18.0,0.0,2.33999991416931,1.92400002479553,66.6917037963867,0.0748022496700287,28.0,14.0
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,4.0,-1.02199995517731,63.0,5.0,4.42999982833862,2.26399993896484,222.723495483398,1.04448401927948,117.0,26.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,0.965200006961823,5.0,1.0,1.24000000953674,0.570999979972839,22.619499206543,0.931611061096191,8.0,3.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,1.21580004692078,18.0,2.0,2.45000004768372,1.65600001811981,80.6044006347656,1.47816967964172,29.0,7.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,4.0,-0.377700001001358,3.0,0.0,1.46000003814697,-1.38499999046326,19.5755004882812,0.142657294869423,12.0,2.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,10.0,-1.86699998378754,9.0,7.0,2.11999988555908,3.28399991989136,39.4682006835938,3.48568892478943,30.0,2.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,1.21889996528625,14.0,1.0,2.67000007629395,2.37100005149841,63.0211982727051,1.48571717739105,24.0,13.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,5.0,1.95550000667572,4.0,1.0,1.35000002384186,2.15799999237061,25.7096996307373,3.8239803314209,8.0,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,2.0,-1.24259996414185,9.0,1.0,1.78999996185303,1.17599999904633,29.7278995513916,1.54405474662781,21.0,3.0
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,13.0,0.60699999332428,22.0,9.0,3.0,4.05499982833862,90.397102355957,0.368449002504349,49.0,8.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,3.0,2.41380000114441,20.0,4.0,3.10999989509583,2.9760000705719,91.3106002807617,5.82643032073975,41.0,7.0
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,3.0,-4.57040023803711,63.0,9.0,2.11999988555908,-2.71399998664856,217.592407226562,20.8885555267334,82.0,58.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,1.51820003986359,4.0,1.0,1.57000005245209,2.09899997711182,25.2765998840332,2.30493116378784,9.0,2.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,2.44409990310669,5.0,1.0,1.24000000953674,2.81100010871887,31.2667999267578,5.97362470626831,8.0,0.0
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,9.0,-0.522899985313416,21.0,9.0,1.57000005245209,1.34500002861023,64.0654983520508,0.273424416780472,40.0,7.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.926999986171722,38.7876014709473,0.426539599895477,17.0,7.0
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,6.0,0.655700027942657,5.0,2.0,1.46000003814697,0.949999988079071,19.2166004180908,0.429942488670349,11.0,6.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,3.0,1.2878999710083,19.0,3.0,2.11999988555908,4.76300001144409,15.7361001968384,1.65868639945984,25.0,16.0
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.0,-0.851700007915497,21.0,1.0,2.00999999046326,-0.119999997317791,70.2317962646484,0.725392878055573,36.0,6.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,1.07290005683899,2.0,0.0,1.35000002384186,1.51900005340576,16.4382991790771,1.15111446380615,5.0,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,0.981800019741058,5.0,1.0,1.89999997615814,1.32000005245209,26.8162994384766,0.963931262493134,18.0,0.0
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,8.0,-1.10430002212524,7.0,5.0,1.89999997615814,0.66100001335144,30.042200088501,1.21947848796844,22.0,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,11.0,-1.41349995136261,10.0,6.0,2.00999999046326,2.51099991798401,41.2243003845215,1.99798226356506,27.0,5.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,5.0,0.404100000858307,16.0,4.0,2.11999988555908,1.4099999666214,66.2997970581055,0.163296803832054,31.0,13.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,-1.77540004253387,16.0,0.0,2.11999988555908,0.861999988555908,45.557300567627,3.15204524993896,32.0,3.0
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%2C3-4H2,5.0,3.23449993133545,17.0,2.0,1.67999994754791,2.26799988746643,68.1818008422852,10.4619903564453,24.0,5.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,7.0,1.40639996528625,21.0,4.0,1.24000000953674,2.45199990272522,27.209400177002,1.97796094417572,24.0,16.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,-0.468600004911423,4.0,1.0,1.57000005245209,-0.0439999997615814,18.0569000244141,0.219585955142975,9.0,5.0
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%2C3H2,0.0,3.06080007553101,21.0,0.0,2.11999988555908,4.1560001373291,78.0286026000977,9.36849689483643,26.0,2.0
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,0.75110000371933,12.0,0.0,2.45000004768372,1.46599996089935,52.7025985717773,0.564151227474213,20.0,11.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,0.277200013399124,8.0,0.0,1.89999997615814,0.653999984264374,34.1668014526367,0.076839841902256,14.0,8.0
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.0,0.777999997138977,23.0,0.0,2.77999997138977,0.363999992609024,81.3386001586914,0.605283975601196,32.0,18.0
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,50.0,-4.60459995269775,49.0,31.0,3.44000005722046,1.73099994659424,161.808502197266,21.2023410797119,109.0,3.0
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,7.0,-1.18350005149841,13.0,3.0,1.78999996185303,0.0509999990463257,47.5084991455078,1.40067219734192,22.0,12.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,-0.479900002479553,9.0,5.0,1.67999994754791,-1.49500000476837,40.1720008850098,0.230304002761841,23.0,3.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,10.0,3.57340002059937,28.0,6.0,3.32999992370605,4.36899995803833,114.379302978516,12.7691879272461,55.0,19.0
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,7.0,-0.0489999987185001,36.0,9.0,3.10999989509583,1.69200003147125,113.26969909668,0.00240099988877773,67.0,3.0
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,0.0270000007003546,9.0,0.0,1.35000002384186,-0.628000020980835,26.5935001373291,0.00072900002123788,12.0,8.0
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InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,2.20379996299744,13.0,9.0,1.24000000953674,1.60500001907349,56.1287002563477,4.85673427581787,26.0,5.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.0,1.51470005512238,8.0,1.0,2.33999991416931,2.93799996376038,40.0862007141113,2.2943160533905,18.0,6.0
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InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,0.89980000257492,6.0,1.0,1.12999999523163,0.801999986171722,29.2457008361816,0.809640049934387,10.0,0.0
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InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,7.0,1.89079999923706,30.0,2.0,3.54999995231628,5.31099987030029,105.400901794434,3.57512474060059,63.0,5.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,0.425300002098083,6.0,2.0,1.12999999523163,-0.149000003933907,22.8313007354736,0.180880084633827,12.0,6.0
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,3.0,0.203500002622604,9.0,2.0,2.00999999046326,0.301999986171722,43.0320014953613,0.0414122492074966,19.0,6.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,0.767099976539612,12.0,0.0,2.23000001907349,0.76800000667572,44.7696990966797,0.588442385196686,19.0,9.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,-0.130899995565414,3.0,0.0,1.57000005245209,-0.189999997615814,11.0434999465942,0.0171348098665476,7.0,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,3.0,0.0623000003397465,25.0,3.0,2.67000007629395,1.49199998378754,87.6526031494141,0.00388129008933902,40.0,18.0
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,3.0,-0.0465999990701675,13.0,1.0,1.67999994754791,1.69200003147125,2.88579988479614,0.00217155995778739,19.0,11.0
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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,0.0,4.0327000617981,19.0,0.0,1.78999996185303,3.54999995231628,75.8010025024414,16.2626686096191,22.0,2.0
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InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,5.0,-0.164199993014336,19.0,4.0,1.89999997615814,2.62199997901917,23.6989002227783,0.0269616395235062,26.0,18.0
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InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,1.51180005073547,3.0,1.0,1.46000003814697,1.74000000953674,20.6555995941162,2.28553915023804,8.0,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,13.0,-1.31159996986389,12.0,6.0,1.35000002384186,-1.79100000858307,38.2419013977051,1.72029459476471,22.0,3.0
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InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,11.0,1.86329996585846,17.0,7.0,2.00999999046326,2.32599997520447,61.6183013916016,3.47188687324524,31.0,6.0
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InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,0.971199989318848,3.0,0.0,1.46000003814697,1.98599994182587,20.1837997436523,0.94322943687439,4.0,2.0
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InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,6.0,-0.309399992227554,14.0,4.0,1.24000000953674,2.30399990081787,23.0333995819092,0.0957283601164818,20.0,14.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,1.10889995098114,19.0,1.0,2.45000004768372,2.82200002670288,70.9686965942383,1.22965919971466,29.0,16.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,8.0,0.85589998960495,7.0,4.0,1.89999997615814,-0.155000001192093,37.9009017944336,0.732564806938171,20.0,2.0
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,0.30009999871254,19.0,0.0,2.67000007629395,0.298000007867813,71.2730026245117,0.0900600105524063,26.0,17.0
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%29,4.0,-1.01160001754761,20.0,3.0,2.00999999046326,-0.734000027179718,78.3058013916016,1.02333450317383,33.0,17.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,0.10530000180006,5.0,2.0,1.67999994754791,0.694000005722046,21.1049995422363,0.0110880900174379,12.0,5.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,0.0221999995410442,15.0,1.0,2.55999994277954,0.824000000953674,66.5709991455078,0.000492840015795082,26.0,14.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,0.874100029468536,10.0,0.0,2.23000001907349,1.067999958992,39.8465003967285,0.764050781726837,17.0,7.0
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,0.0,-0.0195000004023314,16.0,0.0,2.33999991416931,0.989000022411346,56.0433006286621,0.000380250014131889,27.0,7.0
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,6.0,-0.188199996948242,5.0,1.0,1.24000000953674,-0.869000017642975,21.3852005004883,0.0354192405939102,12.0,4.0
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,5.0,0.383700013160706,8.0,4.0,1.89999997615814,0.272000014781952,30.919900894165,0.147225692868233,18.0,2.0
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,8.0,-1.81229996681213,7.0,4.0,1.67999994754791,-0.280000001192093,30.5121002197266,3.28443121910095,20.0,4.0
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,-0.774100005626678,7.0,0.0,1.78999996185303,-0.170000001788139,25.3111991882324,0.599230825901031,16.0,3.0