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path: root/predictions/pa-cdk/pa-cdk-prediction.csv
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Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,1,0.4707775125404939,0.5292224874535759,0.9999999999940697,13
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.6994826632225666,0.30051733677292986,0.9999999999954964,10
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,1,0.47044136368115086,0.47511178243592816,0.9455531461170791,20
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3450537586297875,0.6549462413692818,0.9999999999990693,6
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3450537586297875,0.6549462413692818,0.9999999999990693,6
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.5207673499685206,0.4792326500240975,0.999999999992618,4
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4841000702332683,0.5158999297548323,0.9999999999881007,6
C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.7095323920329876,0.22903945265698417,0.9385718446899717,4
C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,0,0.5480955433898741,0.40588115586913814,0.9539766992590122,22
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,,0,0.5325832140875,0.46741678591242347,0.9999999999999235,22
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5
CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,,0,0.6821475927730039,0.181125623764805,0.8632732165378089,5
COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,,0,0.6312666856207606,0.3179913859814777,0.9492580716022383,9
OCC1=CCN2[C@H]1[C@H](O)CC2,,,,,,0
O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,,0,0.6265736610695011,0.30693180977917933,0.9335054708486803,3
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C,,1,0.3731813826382371,0.4857631952705022,0.8589445779087393,14
CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4547469052634809,0.4623501565322921,0.917097061795773,2
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,,0,0.47063835534635495,0.4504579386595289,0.9210962940058838,12
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,,1,0.47674556404904805,0.4886480398684896,0.9653936039175376,16
C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,,1,0.47674556404904805,0.4886480398684896,0.9653936039175376,16
C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,,1,0.38838014131219883,0.527250291559757,0.9156304328719558,14
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.50980926838423,0.476584830772501,0.986394099156731,4
C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.37399696121717557,0.5626285659178419,0.9366255271350173,5
OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.32470997683588076,0.6210914192664534,0.945801396102334,15
C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4369849082893079,0.45518950319412044,0.8921744114834285,14
C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.3848876343691341,0.518380939176734,0.9032685735458681,16
CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,,1,0.37595355537747616,0.4500408447051428,0.825994400082619,11
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.3799773536071703,0.5782470490374744,0.9582244026446446,5
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,,0,0.48305002729912655,0.4620828332106808,0.9451328605098074,2
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],,1,0.43975382244523814,0.47669693868695495,0.916450761132193,13
CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O,,0,0.4781736874335917,0.41316543695653385,0.8913391243901255,20
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3,,0,0.5782182436558955,0.29068230432074865,0.8689005479766442,28
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,,0,0.6286589961562108,0.31019447299790975,0.9388534691541206,3
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,,0,0.6728599160200557,0.1835983095312949,0.8564582255513506,5
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,,0,0.5876928620785705,0.18139723613314163,0.7690900982117121,4
O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,,,,,0.743491911614819,1
CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.8872327572498894,0.0,0.8872327572498895,2
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.6231310524091694,0.2866445142662339,0.9097755666754033,6
C1OCC2=CCN3C2C(O1)CC3,,,,,0.790867412993551,1
CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],,0,0.3918473609152764,0.3775810440773287,0.7694284049926051,4
CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,,0,0.7193504470815019,0.0,0.719350447081502,4
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C,,1,0.4283562010765733,0.5418264136095139,0.9701826146860874,16
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.4900861311092359,0.4582380849659144,0.9483242160751503,21
C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4055077429546088,0.5944922570332072,0.9999999999878161,5
C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C,,1,0.4252741951328097,0.4893424235012257,0.9146166186340353,15
C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4898743952851339,0.5101256046987565,0.9999999999838903,6
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,,1,0.410306060569146,0.46372189486954124,0.8740279554386873,13
CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,,0,0.41985009624559727,0.4174359303532747,0.8372860265988719,6
CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,,0,0.6566901337243607,0.10911410886834041,0.7658042425927012,42
OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],,0,0.7359640780176464,0.0,0.7359640780176464,3
O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],,,,,,0
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],,0,0.8340459534475672,0.0,0.8340459534475672,4
C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C,,0,0.6042992278867076,0.3126917252552177,0.9169909531419254,31
CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,,0,0.4361338766276219,0.3339893731810033,0.7701232498086252,7
CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,,0,0.5479042681707972,0.24356784820967714,0.7914721163804743,3
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,,0,0.621960283569726,0.15102229454023905,0.772982578109965,46
C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C,,1,0.4555491528133897,0.46745034759888426,0.9229995004122741,22
C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,,1,0.3456032774773086,0.5936549520444818,0.9392582295217904,14
C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.31215041886375555,0.6131213653786157,0.9252717842423713,3
C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C,,1,0.4582294061360568,0.4592947673677513,0.917524173503808,12
C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.46170958988271255,0.46431935998365237,0.9260289498663649,2
CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.46170958988271255,0.46431935998365237,0.9260289498663649,2
CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.4841000702332683,0.5158999297548323,0.9999999999881007,6
COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,,1,0.43771715163570646,0.4983782284012969,0.9360953800370034,15
CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,,,,,,0
CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.4721414108319362,0.46351262791775644,0.9356540387496927,4
CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.7095323920329876,0.22903945265698417,0.9385718446899717,4
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,,0,0.6210005803271714,0.3134237372484312,0.9344243175756026,3
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,,0,0.4900861311092359,0.4582380849659144,0.9483242160751503,21
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