matteoferla/Fragmenstein

cid,crystal,inspiration_hits,rmsd_via_combine,n_inspirations,rmsd_via_place,n_inspiration_str,category,SMILES,minimized2hits_rmsd,reference2hits_rmsd,reference2minimized_rmsd,ddG,num_heavy_atoms,LE
DAR-DIA-23aa0b97-6,x10178,"x0305,x0434",0.8504044492314972,2,6.704262025942901,two,Nitrile,N#Cc1cncc(NC(=O)Cc2cccnc2)c1,0.3961169478369187,5.934000303336696,7.0844494728477905,-2.311691637304193,18,-0.1284273131835663
DAR-DIA-23aa0b97-13,x2964,"x0104,x0434,x0995",0.4854709054104064,3,0.4782190693195635,three,non-covalent,Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1,0.6608133986429807,0.4782190693195635,0.7487741092390056,-2.3653263204512314,18,-0.1314070178028462
DAR-DIA-23aa0b97-14,x10996,"x0104,x0434,x0995",1.2618762072802543,3,0.3127110287469886,three,non-covalent,O=C(Nc1cccnc1)Nc1cccc(Cl)c1,0.6481679469859641,1.2357897019719817,1.7026252221375153,-1.839025892250902,17,-0.10817799366181777
DAR-DIA-23aa0b97-17,x2569,"x0305,x0434",0.3673489107404871,2,0.5490607130970734,two,Nitrile,N#Cc1cncc(CC(=O)Nc2cccnc2)c1,0.6211990985183413,0.5490607130970734,0.5081232352709548,-1.3605108043161636,18,-0.0755839335731202
DAR-DIA-23aa0b97-20,x2563,"x0434,x1093",1.9330825412048784,2,1.483181335845351,two,non-covalent,O=C(Cc1cncc2ccccc12)Nc1ccccc1,1.46537512711179,1.672828094375908,1.6037403779914006,-0.6607974063654183,20,-0.033039870318270916
DAR-DIA-842b4336-3,x2608,x0434,0.6806178390676687,1,1.08846017956561,one,non-covalent,Cc1ccc(NC(=O)Nc2cccnc2)s1,0.7658895971352527,0.9771376886089288,0.8082717287521567,-1.8032282150925312,16,-0.1127017634432832
DAR-DIA-842b4336-13,x2643,x0434,0.2835348303119031,1,0.6600156721624116,one,non-covalent,O=C(Cc1ccc(Cl)s1)Nc1cccnc1,0.7962279824271437,1.2307289760544355,1.2961243912140532,-1.3961299791130841,16,-0.08725812369456776
WAR-XCH-eb7b662f-7,x10996,"x0305,x0434",0.4295919769579809,2,0.3127110287469886,two,non-covalent,O=C(Nc1cccnc1)Nc1cccc(Cl)c1,0.9202938049883853,1.2357897019719817,1.6319052740675268,-2.6488392495698463,17,-0.1558140735041086
TRY-UNI-714a760b-3,x11317,"x0434,x0995,x1382",0.4604057389351751,3,1.0196896314293111,three,non-covalent,Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1,0.7519695299099846,1.0992256958581264,1.969208911426643,-1.698993011466655,19,-0.08942068481403447
TRY-UNI-714a760b-6,x2646,"x0107,x0434,x1382",0.754408009265838,3,0.505004400420872,three,non-covalent,Cc1ccncc1NC(=O)Cc1cccc(Cl)c1,0.8740683082044604,1.0367294550474404,1.5995756902656684,-2.3404331189444747,18,-0.13002406216358192
TRY-UNI-714a760b-12,x2908,"x0107,x0434,x1382",1.8798409127218336,3,1.0302412698363783,three,non-covalent,Cc1ccncc1NC(=O)Nc1cccc(Cl)c1,0.7035419648438151,1.0302412698363785,1.7143327824226218,-1.7125682159630742,18,-0.09514267866461523
TRY-UNI-714a760b-16,x11044,"x0107,x0434,x1382",5.899359268410238,3,1.2112420316597583,three,non-covalent,Cc1ccncc1NC(=O)C(C)C1CCCCC1,0.7663741075527493,1.1177796835927158,1.1714560028727783,-1.4918200729709952,18,-0.08287889294283307
TRY-UNI-714a760b-18,x2649,"x0107,x0434,x1382",0.8169722557508714,3,1.0589476956971111,three,non-covalent,Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1,0.6898428015925738,0.5870923509733613,0.5335569816163771,-1.8661060010213077,19,-0.09821610531691094
TRY-UNI-714a760b-19,x11318,"x0107,x0434,x0995",0.5842122123774109,3,0.9604942202110452,three,Nitrile,Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1,0.7680937634245995,0.9604942202110451,2.631861413524656,-1.8481383659902804,20,-0.09240691829951402
TRY-UNI-714a760b-20,x2572,"x0107,x0434",0.5928772216909668,2,1.025905074664426,two,Nitrile,Cc1ccncc1NC(=O)Cc1cccc(C#N)c1,1.1850637582472556,1.025905074664426,2.8008864950038106,-1.751231354780657,19,-0.09217007130424511
TRY-UNI-714a760b-22,x2912,"x0107,x0434,x0678",0.6020674380831434,3,0.7317523867781747,three,Nitrile,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,0.8754532371122801,1.1801580559556577,1.947938371715081,-1.5474252415735918,20,-0.07737126207867959
ADA-UNI-f8e79267-2,x10889,"x0072,x0387,x0678",1.5572320596173197,3,1.2342176418687263,three,non-covalent,CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1,0.5099253621854869,1.2342176418687263,2.748600481826278,-2.58739902793468,23,-0.11249560991020348
JOR-UNI-2fc98d0b-6,x10237,"x0387,x0434",5.009350157455557,2,0.4812696099900758,two,non-covalent,O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1,0.6001951245220175,0.4812696099900758,2.4919815569140953,-1.8884054815673608,25,-0.07553621926269444
JOR-UNI-2fc98d0b-7,x10996,x0434,1.2357897019719817,1,0.3127110287469886,one,non-covalent,O=C(Nc1cccnc1)Nc1cccc(Cl)c1,0.6657916340718018,1.2357897019719817,1.7063413733344626,-1.5522017957700882,17,-0.09130598798647578
JOR-UNI-2fc98d0b-12,x10236,"x0387,x0434",5.967707767644123,2,0.4777206950719215,two,non-covalent,O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1,0.5352338274063029,0.47772069507192155,2.1784344011238894,-1.5736542841475512,25,-0.06294617136590204
DUN-NEW-f8ce3686-14,x10049,"x0072,x1458",6.7544543450970185,2,3.679305609653915,two,non-covalent,CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21,0.4856057280108253,3.6848919303639747,3.380254160632924,0.0,21,0.0
DUN-NEW-f8ce3686-23,x10899,"x0072,x1458",3.760381031225427,2,10.111491733514056,two,Chloroacetamide,O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1,,,,-0.7867004806180375,26,-0.030257710793001442
DUN-NEW-f8ce3686-24,x10506,x1458,2.806415730072792,1,4.715602860009877,one,Chloroacetamide,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12,,,,-2.255181068265074,26,-0.08673773339481053
ANN-UNI-26382800-5,x2600,"x0434,x1249",0.2769707164625487,2,0.4923902585009847,two,Nitrile,N#Cc1cccc(CC(=O)Nc2cccnc2)c1,0.7367269090114316,0.4923902585009847,0.5265773130953009,-1.5577177928962556,18,-0.08653987738312531
DAR-DIA-eace69ff-36,x3351,x0104,33.62479250899145,1,33.10994148056069,one,non-covalent,CNCc1c[nH]c2ccc(F)cc12,0.871714799867303,33.39505079723641,32.84370980287374,0.0,13,0.0
NIR-THE-c331be7a-2,x10678,"x0305,x1420",,2,,two,Chloroacetamide,N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1,,,,,22,
NIR-THE-c331be7a-6,x10513,x1420,,1,,one,Chloroacetamide,Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1,,,,,21,
MAK-UNK-6435e6c2-1,x0689,x0689,0.0,1,0.8236160108529539,one,non-covalent,CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,0.3353837135194816,1.1785568942317453,1.2495962236747604,-1.2159929425781684,17,-0.0715289966222452
MAK-UNK-6435e6c2-2,x2779,x0689,3.328008969338875,1,6.279217551773469,one,non-covalent,CC(=O)N1CCN(Cc2cccs2)CC1,0.4022202352530995,6.5523565633543885,6.34859219138385,-0.9152410516508098,15,-0.061016070110053985
MAK-UNK-6435e6c2-3,x1386,x0689,3.450938553495266,1,6.333353357424485,one,non-covalent,CC(=O)N1CCN(Cc2ccsc2)CC1,0.39951588350961764,6.465829768869577,6.273091572342938,-0.9511243197628119,15,-0.06340828798418746
MAK-UNK-6435e6c2-4,x1384,x0689,5.0262565991003685,1,5.22848063494549,one,non-covalent,CC(=O)Nc1cccc(N2CCCC2=O)c1,0.9548940255337233,5.006132738951295,4.759283139297346,-1.4710394435717262,16,-0.09193996522323289
MAK-UNK-6435e6c2-5,x0691,x0689,0.4837955328928312,1,0.9642610584737356,one,non-covalent,CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,0.4928339417264675,1.2863844681898178,1.3813155142833953,-0.9699067804035622,19,-0.05104772528439801
MAK-UNK-6435e6c2-6,x0755,x0689,1.2566087883899364,1,1.0612510175364835,one,non-covalent,CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,0.38887847791853347,1.8105409168987885,2.2983765595575956,-0.9565395585009355,20,-0.047826977925046775
MAK-UNK-6435e6c2-7,x0478,x0689,39.47187999386399,1,40.09865510961683,one,non-covalent,COC(=O)c1cccc(NS(C)(=O)=O)c1,1.5450024271825595,38.57570326859469,38.92393428127909,0.0,15,0.0
MAK-UNK-6435e6c2-8,x0107,x0689,7.035467546652461,1,6.690571242842838,one,non-covalent,CC(=O)Nc1cnccc1C,0.9424189915083182,6.690571242842838,6.574543966210612,-0.6402340638585429,11,-0.05820309671441299
MAK-UNK-6435e6c2-9,x0464,x0689,29.65262647164103,1,29.72355079310007,one,non-covalent,CC1C(O)CCCN1Cc1ccccc1,1.026502977899413,29.63274097176972,29.242587387803653,0.0,15,0.0
PET-SGC-a8a902d9-1,x11225,"x0107,x0387",3.7633267957259,2,2.879521936595263,two,non-covalent,Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1,0.6068813379346353,2.958007930460408,3.0116870410674035,-1.521015380744302,24,-0.06337564086434593
ALV-UNI-7ff1a6f9-47,x2581,x0434,3.912235310535398,1,6.898018868668018,one,non-covalent,COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1,0.7274612962213176,6.924825588958901,7.869752029130271,0.0,22,0.0
GAB-REV-70cc3ca5-4,x10019,x0107,0.3643317668878689,1,0.3643317668878689,one,non-covalent,Cc1ccncc1NC(=O)CNc1ccnc2ccccc12,0.6653533579302737,0.3643317668878689,4.1831548827084175,-2.0987330041871246,22,-0.09539695473577839
GAB-REV-70cc3ca5-8,x3080,x0107,0.2801835437384183,1,0.2801835437384183,one,non-covalent,Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,0.4657321703999571,0.2801835437384183,4.150132087795983,-0.3839880308237298,26,-0.0147687704162973
GAB-REV-70cc3ca5-13,x3108,x0107,0.6773398502430465,1,0.6773398502430465,one,non-covalent,Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1,0.3409376109282378,0.6773398502430465,2.495947963819606,-2.3836433318958825,21,-0.11350682532837536
GAB-REV-70cc3ca5-18,x3366,x0107,0.3942539559956019,1,0.3942539559956019,one,non-covalent,Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1,0.49203372020439995,0.3942539559956019,5.0912216461277735,-2.8640128948591155,20,-0.14320064474295577
ALE-HEI-f28a35b5-9,x0678,x0434,0.5238283221735068,1,0.881702756035162,one,non-covalent,O=C(CC1CCCCC1)Nc1cccnc1,0.493186450543808,0.881702756035162,0.9301208254845175,-1.8488155143588756,16,-0.11555096964742972
BAR-COM-4e090d3a-39,x2562,x0434,1.7156882001109643,1,1.43807466774156,one,non-covalent,O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1,0.5249133857123477,1.7534409029106168,4.255962576732255,-1.912378926828751,22,-0.08692631485585232
BAR-COM-4e090d3a-47,x3305,x0434,2.0179777418660163,1,1.192727094970565,one,non-covalent,Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1,0.7117299932792868,1.7153658793388655,3.211860418223968,-2.1340562650723314,26,-0.0820790871181666
BAR-COM-4e090d3a-49,x2764,x0434,7.128050364580767,1,6.683054514431044,one,Nitrile,N#CCOc1ccccc1C(=O)NCc1cnsc1,0.5411675649309866,6.603991947516074,6.537759204884548,-1.5213805271271212,19,-0.08007265932248006
BAR-COM-4e090d3a-57,x3298,x0434,4.38568760604056,1,3.298305587722278,one,non-covalent,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(O)c1cccnc1,0.5064221312304588,3.3059363461809124,4.753367336500966,-0.8133063195621162,28,-0.029046654270075578
BEN-DND-031a96cc-8,x10022,x0434,0.9932808710978424,1,1.3690459040879526,one,non-covalent,C=C(C(=O)Nc1ccccc1)c1cccnc1,0.6091862912935581,1.3690459040879526,1.379855299319035,-1.3881239590525638,17,-0.08165435053250375
FRA-FAC-9ed5a63a-1,x0678,x0395,6.798587291979611,1,6.692747994231197,one,non-covalent,O=C(CC1CCCCC1)Nc1cccnc1,1.65183300781716,6.692747994231197,7.441909814523419,0.0,16,0.0
MAK-UNK-0d6072ac-4,x2659,x0749,25.318957803393094,1,25.0944642412536,one,non-covalent,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,1.2102077232166935,25.922455437768175,25.150492863225523,-1.1901118967734874,19,-0.06263746825123617
WAR-XCH-72a8c209-5,x10728,x1493,1.861304482077019,1,4.988634540967431,one,Chloroacetamide,O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1,,,,-1.3413992430325834,25,-0.053655969721303334
JAN-GHE-83b26c96-1,x10329,x0678,0.8066513910399379,1,1.4441029005926138,one,non-covalent,CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1,0.7271470793450251,1.4441029005926138,1.732795039812845,-0.7760673321056402,20,-0.03880336660528201
JAN-GHE-83b26c96-2,x11372,x0678,0.7785992631000883,1,1.4228295092877434,one,non-covalent,CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1,0.7856422929679896,1.4228295092877434,1.739531010463348,-1.5526085323037933,22,-0.07057311510471788
JAN-GHE-83b26c96-3,x10377,x0678,1.3903009791048846,1,0.7339380508598804,one,non-covalent,CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1,0.5400795080356221,0.7339380508598804,1.320708966393824,-3.0377017504958985,23,-0.13207398915199559
JAN-GHE-83b26c96-8,x10423,x0678,1.418221465427738,1,1.418221465427738,one,non-covalent,CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1,0.5155314005955406,0.8566356430828685,1.299995274716687,-2.2554189575082546,21,-0.10740090273848832
JAN-GHE-83b26c96-9,x10327,x0678,1.4552570649201468,1,1.4552570649201468,one,non-covalent,Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C,0.9431304257630545,1.4552570649201468,1.6411681670020757,-1.420990150505304,21,-0.06766619764310972
JAN-GHE-83b26c96-10,x10395,x0678,1.383124519882429,1,1.383124519882429,one,non-covalent,Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C,0.9612494148242692,1.383124519882429,1.655454418983903,-1.4181049083158541,21,-0.06752880515789782
JAN-GHE-83b26c96-11,x10248,x0678,1.0200878638627169,1,1.576498850300881,one,non-covalent,Cc1ccc(CC(=O)Nc2cnccc2C)cc1,0.6984936918111715,1.576498850300881,1.6378675329694874,-3.153729560560805,18,-0.17520719780893362
JAN-GHE-83b26c96-12,x11368,x0678,1.4616912507434667,1,1.4616912507434667,one,non-covalent,Cc1ccncc1NC(=O)Cc1cccc(Br)c1,0.7950813244568129,1.4616912507434667,1.7591131919868668,-2.608590196742398,18,-0.14492167759679989
JAN-GHE-83b26c96-13,x10565,x0678,1.661135962978347,1,1.2007937739262309,one,non-covalent,Cc1ccncc1NC(=O)Cc1cccc(I)c1,1.1063895392220588,1.661135962978347,2.1019184755308133,-0.31824490815210993,18,-0.01768027267511722
JAN-GHE-83b26c96-14,x10247,x0678,1.5931444732038582,1,1.1528055722887531,one,non-covalent,Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1,0.532760030407687,1.1528055722887531,1.5305043364229727,-2.7360474261404306,21,-0.13028797267335385
JAN-GHE-83b26c96-15,x11041,x0678,1.447590562797368,1,0.8305694958882129,one,non-covalent,Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1,0.9892783986320534,1.447590562797368,1.5375083739609356,-1.4444657629974245,19,-0.0760245138419697
JAN-GHE-83b26c96-19,x10996,x0678,0.5827633405689748,1,0.7965841528049625,one,non-covalent,O=C(Nc1cccnc1)Nc1cccc(Cl)c1,0.5347969240749236,0.7965841528049625,0.9197066987712473,-2.8837678468933063,17,-0.16963340275842978
JAN-GHE-83b26c96-20,x10392,x0678,0.4365100227944372,1,1.3921027934387604,one,non-covalent,Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1,0.9756357222344826,1.3921027934387604,1.5609165576673212,-1.4111951020672677,20,-0.07055975510336339
JAN-GHE-83b26c96-21,x10606,x0678,8.679635105891753,1,6.21608733314883,one,non-covalent,Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1,1.343181693777875,6.188771865241116,5.944155196493443,-1.1695835967561834,18,-0.06497686648645463
JAN-GHE-83b26c96-22,x10422,x0678,1.396581809275776,1,1.396581809275776,one,non-covalent,Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1,0.8394539147564922,1.396581809275776,1.761161733061447,-1.7790180533668263,20,-0.08895090266834131
JAN-GHE-83b26c96-23,x10396,x0678,1.397664078024473,1,1.397664078024473,one,non-covalent,Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1,0.9537752617886458,1.3976640780244727,1.4815641903069876,-1.418061777578714,20,-0.0709030888789357
MAT-POS-7dfc56d9-1,x0161,x0161,0.0,1,1.287182804200154,one,non-covalent,COC(=O)c1ccc(S(N)(=O)=O)cc1,0.4059684188983879,1.287182804200154,1.3736512605877396,-0.8824271555474752,14,-0.06303051111053394
TRY-UNI-2eddb1ff-1,x10314,"x0387,x0678",1.1613530901495888,2,1.339313606852406,two,non-covalent,Cc1ccncc1NC(=O)Cc1cncc(C#N)c1,0.7437430251773794,1.3393136068524059,2.1143446539742463,-1.9843156502713555,19,-0.10443766580375555
TRY-UNI-2eddb1ff-2,x10723,"x0387,x1382",5.285144873447968,2,1.4000964577160715,two,non-covalent,Cc1ccncc1NC(=O)Cc1cncc(Cl)c1,1.068368076940755,4.965400214052669,6.108743869787524,0.0,18,0.0
TRY-UNI-2eddb1ff-3,x10900,"x0104,x0387",4.354320230146913,2,4.85417160800893,two,non-covalent,Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1,0.879665155450803,5.309330632879325,6.119632578409985,-0.7374744219732747,19,-0.0388144432617513
TRY-UNI-2eddb1ff-7,x10789,x0387,9.209063198827554,1,9.096572211553095,one,non-covalent,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1,0.5741122339254385,9.209063198827554,9.658701528069566,-2.390587483413128,24,-0.09960781180888034
JAN-GHE-5a013bed-2,x10466,x0678,1.7591247255382434,1,1.7591247255382434,one,non-covalent,O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21,0.6084249412137116,0.911296548879672,3.900785670861705,-1.5874315204705454,20,-0.07937157602352726
JAN-GHE-5a013bed-4,x10604,x0678,1.2820226207052667,1,1.4873691233486428,one,non-covalent,O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O,0.8783403771783569,1.2820226207052667,2.4734569164727853,-2.107741109873132,17,-0.12398477116900775
EDG-MED-0da5ad92-1,x11041,x0434,0.2572819465100492,1,1.2381541957688469,one,non-covalent,Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1,0.6000837962318263,0.40121230352520343,0.4835529144288466,-1.538314494584938,19,-0.08096392076762832
EDG-MED-0da5ad92-2,x10201,x0434,0.2786489228800684,1,0.5205563129960102,one,non-covalent,O=C(Cc1cccc(Cl)c1)Nc1cccnc1,0.9987090730037451,1.280829223589156,1.7954980793476716,-0.7670997122440895,17,-0.04512351248494644
EDG-MED-0da5ad92-5,x11557,x0434,,1,,one,non-covalent,Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1,,,,,20,
EDG-MED-0da5ad92-7,x11562,x0434,0.3045430091866243,1,0.4548796544142199,one,non-covalent,CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C,0.5891048293809854,0.45487965441421996,1.8513883509644744,-0.4588440789559627,23,-0.019949742563302727
EDG-MED-0da5ad92-8,x10723,x0434,0.2430468633366364,1,0.6422140738621872,one,non-covalent,Cc1ccncc1NC(=O)Cc1cncc(Cl)c1,0.5296398540517887,0.440903830216976,0.4971270796620652,-1.5176813490452332,18,-0.08431563050251295
EDG-MED-0da5ad92-10,x10422,x0434,0.4451427985614403,1,1.3322239395086697,one,non-covalent,Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1,0.6678077942042903,1.3322239395086697,1.7822106216718607,-1.4180560921017786,20,-0.07090280460508894
EDG-MED-0da5ad92-11,x10392,x0434,0.3683790318559284,1,1.2843139949015585,one,non-covalent,Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1,0.6261654633561323,1.2843139949015583,1.6997904870895117,-1.643153510468892,20,-0.08215767552344459
EDG-MED-0da5ad92-12,x10976,x0434,0.2327922297290482,1,1.260450688246073,one,non-covalent,Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1,0.5465125227293517,0.4443365138045714,0.4199765866489862,-1.4505318133960827,18,-0.08058510074422681
EDG-MED-0da5ad92-15,x11485,x0434,0.2542609388010668,1,0.4062891519595374,one,non-covalent,Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1,0.5616802359884134,1.2463239446468164,1.7755549523709169,0.0,18,0.0
EDG-MED-0da5ad92-16,x11013,x0434,0.2453950896004232,1,0.4279398322194373,one,non-covalent,Cc1cnncc1NC(=O)Cc1cccc(Cl)c1,0.5625579414602554,1.2566089288239197,1.7619409909402628,0.0,18,0.0
EDG-MED-0da5ad92-18,x10494,x0434,0.2525320661707033,1,0.4579385875857157,one,non-covalent,Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1,0.9974260624226741,1.2504222286891733,1.6182085774089812,-1.4698213578967625,19,-0.0773590188366717
EDG-MED-0da5ad92-21,x11025,x0434,0.5027787073568536,1,1.323079905939169,one,non-covalent,Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1,0.9486978905320703,1.365375894518917,1.7591648753950069,-0.41684445016494465,17,-0.024520261774408508
BRU-LEF-c49414a7-1,x10756,"x0107,x0434",0.3361463966785902,2,1.0410665827071914,two,non-covalent,Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1,0.5742369816644612,0.5793633159355638,2.072296059090433,-3.8770349945993985,23,-0.168566738895626
EDJ-MED-49816e9b-1,x11011,"x0434,x0678",0.7883673706534988,2,6.822176306905297,two,non-covalent,Cc1ccncc1CC(=O)Nc1cccc(Cl)c1,0.6508428189662997,6.737345958350365,7.103188263026681,-0.8196792976311826,18,-0.04553773875728792
EDJ-MED-49816e9b-2,x10334,"x0434,x0678",0.2765077857051324,2,1.4133209118951011,two,non-covalent,Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1,0.7107585736380531,0.7599101920621939,0.8286443272313108,-1.429393600722733,19,-0.07523124214330174
RAL-MED-2de63afb-1,x10371,x1493,7.408984937223183,1,7.424047525889544,one,non-covalent,O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1,3.0439963863316266,7.395360257170258,10.709422953642273,0.0,22,0.0
RAL-MED-2de63afb-2,x10322,x1493,6.951458659878516,1,7.117814420522637,one,non-covalent,Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1,1.7877198965641765,7.36244286904829,13.201892125587612,0.0,23,0.0
RAL-MED-2de63afb-14,x10387,x1493,7.006777772271646,1,7.040909600328639,one,non-covalent,O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1,2.038813100100855,7.3736392755997135,10.772809887376887,-1.575299267723267,23,-0.06849127250970725
NAU-LAT-445f63e5-6,x10800,x0434,2.284056552131171,1,2.5789503557649187,one,non-covalent,O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1,0.5264689568246168,2.5789503557649187,3.2513860322076154,-1.5776712712370227,23,-0.06859440309726185
EDJ-MED-78f964c8-1,x3303,x0678,8.011988454809456,1,7.434108965512351,one,non-covalent,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,1.6210760143942802,8.174101632595475,7.165314290385315,0.0,25,0.0
EDJ-MED-6af13d92-1,x11313,x0678,9.045401373073505,1,8.690204053990907,one,non-covalent,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12,1.192422534171507,9.190283113935376,8.694679250508942,0.0,26,0.0
EDJ-MED-6af13d92-2,x11276,x0678,,1,,one,non-covalent,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12,,,,,26,
EDJ-MED-6af13d92-3,x11294,x0678,8.202194967550716,1,7.817587223689929,one,non-covalent,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,1.3352164618517852,7.577411179408056,7.790441110983618,0.0,27,0.0
MIC-UNK-66895286-1,x11532,x0678,,1,,one,non-covalent,O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1,,,,,16,
MIC-UNK-66895286-3,x11540,x0678,,1,,one,non-covalent,Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1,,,,,17,
MIC-UNK-deda7a44-5,x11186,x0434,2.01384031972084,1,0.6537286803407054,one,non-covalent,O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21,1.121302089091071,1.3896347241871392,2.510104655378413,0.0,21,0.0