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

SMILES,RHSA,THSA,RPCS,nHBAcc,FPSA-2,PNSA-1,PNSA-2,FPSA-3,PNSA-3,WPSA-1,TPSA,WPSA-3,PPSA-1,PPSA-2,RNCG,DPSA-1,PPSA-3,DPSA-2,WNSA-1,bpol,apol,FNSA-2,WNSA-2,RPSA,RPCG,RNCS,FNSA-3,WNSA-3
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InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.730928897857666,335.439605712891,0.405697405338287,5.0,1.15897464752197,145.690460205078,-247.387802124023,0.0603962503373623,-29.0217609405518,143.749099731445,123.482734680176,12.7200365066528,313.231872558594,531.879333496094,0.204258933663368,167.541412353516,27.7171878814697,779.267150878906,66.8606033325195,16.7164840698242,33.7275161743164,-0.539062440395355,-113.531784057617,0.269071102142334,0.218649342656136,2.68166565895081,-0.0632389411330223,-13.3187351226807
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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%2C1H3,0.8442901968956,476.961059570312,5.2889986038208,1.0,0.668344795703888,233.461654663086,-265.932342529297,0.0389060638844967,-24.8365497589111,187.252380371094,87.9644470214844,12.4165134429932,331.463836669922,377.565032958984,0.264260560274124,98.002197265625,21.9790287017822,643.497375488281,131.888442993164,15.8296909332275,37.7723083496094,-0.470738768577576,-150.231948852539,0.155709818005562,0.209171205759048,5.26808834075928,-0.0439642928540707,-14.030800819397
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InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,1.0,586.184509277344,2.46611571311951,0.0,0.298867464065552,397.885864257812,-370.189605712891,0.0251672901213169,-46.2410736083984,110.377777099609,0.0,8.64779090881348,188.298690795898,175.191497802734,0.137276440858841,-209.587158203125,14.7526769638062,545.381103515625,233.234527587891,6.8928279876709,36.8671722412109,-0.631523966789246,-216.999420166016,0.0,0.131352126598358,9.05314922332764,-0.0788848400115967,-27.1058006286621
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.0,299.325897216797,0.346219509840012,0.0,0.211142137646675,164.925689697266,-77.5546035766602,0.0252279248088598,-26.1653804779053,40.2294654846191,0.0,2.26032114028931,134.400207519531,63.2003135681152,0.359306991100311,-30.5254821777344,7.55137157440186,140.754913330078,49.3665351867676,7.39924192428589,15.4007577896118,-0.259097546339035,-23.2141036987305,0.0,0.142974570393562,26.5131645202637,-0.0874143466353416,-7.83197593688965
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%29,0.907035887241364,402.307739257812,3.77671027183533,3.0,0.89202070236206,113.659645080566,-136.319259643555,0.0440715551376343,-15.7246923446655,146.316009521484,41.2334022521973,8.67014217376709,329.881500244141,395.647888183594,0.244077041745186,216.22184753418,19.5475482940674,531.967163085938,50.4127311706543,19.9045181274414,37.5154800415039,-0.307342976331711,-60.4631996154785,0.0929640978574753,0.156769096851349,5.97377824783325,-0.0354526117444038,-6.97454786300659
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.570111870765686,206.507125854492,5.39718437194824,6.0,0.831211864948273,155.714996337891,-227.029403686523,0.0945341736078262,-41.1720008850098,74.8014526367188,155.714996337891,12.4033441543579,206.507125854492,301.083312988281,0.190814688801765,50.7921257019043,34.2423706054688,528.112731933594,56.4034194946289,8.53924179077148,15.8807582855225,-0.626768469810486,-82.2350769042969,0.429888159036636,0.129911124706268,10.3182401657104,-0.113665066659451,-14.9134101867676
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.0,327.787506103516,10.9439945220947,0.0,0.10057757794857,158.844055175781,-30.9972534179688,0.0229664724320173,-15.8420886993408,55.3775444030762,0.0,2.46762442588806,168.943435668945,32.9680709838867,0.561984598636627,10.0993700027466,7.52812242507935,63.9653244018555,52.0670967102051,4.56962108612061,8.57037925720215,-0.0945650860667229,-10.16051197052,0.0,0.394191086292267,52.6127510070801,-0.0483303628861904,-5.19283866882324
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,323.893341064453,10.6474771499634,0.0,0.117590703070164,151.507949829102,-33.4741859436035,0.0275636222213507,-17.1956043243408,55.83447265625,0.0,2.89161396026611,172.385375976562,38.0868453979492,0.631549954414368,20.877420425415,8.92767333984375,71.5610275268555,49.0724143981934,3.69962096214294,7.70037889480591,-0.103349409997463,-10.8420648574829,0.0,0.369666755199432,52.8239517211914,-0.0530903302133083,-5.56954145431519
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.0,259.056243896484,5.40515375137329,0.0,0.239916756749153,91.3268814086914,-33.8410758972168,0.0399861261248589,-5.64017963409424,43.451343536377,0.0,2.68347454071045,167.729370117188,62.1519355773926,0.16666667163372,76.4024887084961,10.3586559295654,95.9930114746094,23.6588001251221,6.559241771698,14.5607576370239,-0.130632162094116,-8.76674270629883,0.0,0.16666667163372,2.26430296897888,-0.021772027015686,-1.46112382411957
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.629137694835663,196.892868041992,13.8800716400146,2.0,0.473928242921829,93.5151748657227,-63.2062606811523,0.0496351160109043,-23.6827697753906,68.6757125854492,116.063858032227,4.86135864257812,219.441558837891,148.319030761719,0.464630216360092,125.926383972168,15.5336437225342,211.525299072266,29.2662029266357,11.6196556091309,15.7383441925049,-0.201964855194092,-19.7808246612549,0.370862305164337,0.398696184158325,14.7141408920288,-0.0756742656230927,-7.41168260574341
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.718805611133575,264.401702880859,2.75242900848389,3.0,0.771994411945343,112.34992980957,-124.874740600586,0.047697763890028,-30.4318408966064,93.9762115478516,103.433082580566,6.45362329483032,255.484848022461,283.966400146484,0.354784846305847,143.134918212891,17.5448970794678,408.841156005859,41.3262138366699,14.7364835739136,21.4075164794922,-0.339485943317413,-45.9332733154297,0.281194418668747,0.189088404178619,11.9023580551147,-0.0827323645353317,-11.1938896179199
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,2.0,,,,,,,,,,,,,,,,27.5409336090088,51.3750686645508,,,,,,,
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.633933067321777,159.299072265625,8.03581714630127,2.0,0.436489254236221,77.6002044677734,-49.0049209594727,0.0724170431494713,-21.6154651641846,43.6451835632324,91.9878158569336,4.57278108596802,173.686676025391,109.684020996094,0.552041709423065,96.0864791870117,18.197452545166,158.688949584961,19.4999122619629,5.46603488922119,8.75596523284912,-0.195015832781792,-12.3142938613892,0.3660669028759,0.346942931413651,18.142635345459,-0.0860190764069557,-5.43168306350708
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.0,369.117736816406,0.74952620267868,0.0,0.0646558403968811,337.448944091797,-254.301681518555,0.0107759730890393,-42.3836135864258,11.6895122528076,0.0,1.46820378303528,31.6687927246094,23.8656177520752,0.16666667163372,-305.780151367188,3.97760272026062,278.167297363281,124.558387756348,2.51999998092651,23.6399993896484,-0.688944637775421,-93.8672637939453,0.0,0.16666667163372,9.38847541809082,-0.11482410877943,-15.6445436477661
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.0,348.145385742188,0.887745141983032,0.0,0.173213079571724,198.113418579102,-79.6290283203125,0.028698293492198,-20.4382591247559,52.2329330444336,0.0,3.47838234901428,150.031967163086,60.3033332824707,0.324440598487854,-48.0814552307129,9.99117755889893,139.932357788086,68.9722671508789,5.21282815933228,17.5871715545654,-0.228723496198654,-27.7224788665771,0.0,0.180951297283173,23.0271263122559,-0.0587061084806919,-7.11548566818237
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,197.000045776367,18.4289093017578,0.0,0.128606349229813,197.000045776367,-131.564300537109,0.0643031746149063,-32.8910751342773,11.4634294509888,46.9842834472656,3.82786202430725,46.9842834472656,31.3779335021973,0.25,-150.015762329102,15.6889667510986,162.942230224609,48.0649261474609,4.81199979782104,5.7480001449585,-0.539232552051544,-32.0996284484863,0.19257090985775,0.5,11.8549556732178,-0.134808138012886,-8.02490711212158
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.883278012275696,568.768371582031,1.34827291965485,2.0,1.18252205848694,141.01416015625,-213.508666992188,0.0304067470133305,-22.4789352416992,323.841522216797,75.1606903076172,12.6079940795898,502.914886474609,761.460327148438,0.205830737948418,361.900726318359,19.5797882080078,974.968994140625,90.8031158447266,37.8566246032715,61.661376953125,-0.331571727991104,-137.484436035156,0.116722002625465,0.170805588364601,3.29434609413147,-0.0349090248346329,-14.4748401641846
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%2C1-2H3,0.807897806167603,485.977752685547,3.48714518547058,0.0,0.82218587398529,236.259780883789,-319.890319824219,0.0401954390108585,-32.4568367004395,219.724548339844,115.555931091309,14.5444288253784,365.273895263672,494.572479248047,0.266177982091904,129.014114379883,24.1789093017578,814.462829589844,142.118225097656,21.8641395568848,46.6198616027832,-0.531791210174561,-192.4248046875,0.192102178931236,0.160849094390869,9.74845409393311,-0.0539568066596985,-19.5238800048828
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.599254012107849,215.823165893555,2.09294772148132,3.0,0.346134632825851,264.361633300781,-344.036071777344,0.0442750826478004,-50.4484024047852,34.499568939209,144.329879760742,5.74293041229248,95.7914123535156,124.661445617676,0.279274672269821,-168.570205688477,15.9458065032959,468.697509765625,95.2106399536133,7.4136209487915,19.7463798522949,-0.955249667167664,-123.905639648438,0.400745958089828,0.2411278039217,7.27738475799561,-0.140074908733368,-18.1691455841064
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.8896045088768,345.221130371094,0.911343097686768,2.0,0.427098155021667,176.839385986328,-138.761199951172,0.0287913251668215,-24.3195133209229,81.9670639038086,42.8402137756348,4.33573150634766,211.221939086914,165.740280151367,0.347589910030365,34.3825454711914,11.1728000640869,304.501495361328,68.6245269775391,11.3216562271118,23.2183437347412,-0.357575446367264,-53.8478584289551,0.110395468771458,0.325604110956192,13.9179468154907,-0.0626692548394203,-9.43746280670166
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%2C1-2H3,0.857381522655487,276.327728271484,1.3671361207962,1.0,0.453971266746521,67.0354843139648,-38.4242668151855,0.0249621979892254,-15.1896228790283,82.2674789428711,45.9648857116699,2.59288644790649,255.257125854492,146.311584472656,0.527802407741547,188.221633911133,8.04513168334961,184.73583984375,21.6050415039062,16.2628974914551,22.4571018218994,-0.119221679866314,-12.3838567733765,0.142618507146835,0.214147835969925,24.2603797912598,-0.0471299141645432,-4.89550304412842
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,2.0,,,,,,,,,,,,,,,,15.6508626937866,29.3071365356445,,,,,,,
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,1.0,445.356750488281,0.0,0.0,0.362460047006607,316.628570556641,-397.049438476562,0.0104197226464748,-44.5053863525391,57.3299713134766,0.0,2.06667518615723,128.72819519043,161.424026489258,0.130952432751656,-187.900360107422,4.64049386978149,558.473449707031,141.012664794922,12.778862953186,38.8611373901367,-0.89153116941452,-176.828643798828,0.0,0.19543331861496,6.11284399032593,-0.0999319851398468,-19.8207740783691
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.0,456.465759277344,0.0514998771250248,1.0,0.397414565086365,201.480575561523,-143.340942382812,0.020087867975235,-16.5085315704346,116.391998291016,0.0,4.18552827835083,254.985168457031,181.406143188477,0.370579421520233,53.5045967102051,9.16942405700684,324.7470703125,91.9689865112305,21.1248989105225,32.4951019287109,-0.314023435115814,-65.4302291870117,0.0,0.136465519666672,0.0,-0.0361659824848175,-7.53557968139648
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.885078847408295,500.049468994141,0.660961091518402,3.0,0.738276839256287,137.695068359375,-134.416885375977,0.0298146866261959,-26.0950698852539,241.40478515625,64.927848815918,9.51682949066162,427.282257080078,417.109680175781,0.300791144371033,289.587188720703,16.8446216583252,551.526550292969,77.7945938110352,18.1076908111572,31.1723098754883,-0.237915530800819,-75.9424896240234,0.114921160042286,0.168137207627296,11.2731065750122,-0.0461878180503845,-14.7431230545044
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,6.0,,,,,,,,,,,,,,,,29.4133129119873,42.7606887817383,,,,,,,
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