seq
stringlengths
9
7.18k
smiles
stringlengths
1
1.98k
affinity_uM
float32
0
1M
neg_log10_affinity_M
float32
0
15
smiles_can
stringlengths
1
2.02k
affinity
float32
-4.17
5.45
VQNMMRQKEQEHMINWVEKRVVQSISTIAKCIADLKLLSKK
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C=O)CCCN=C(N)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)CCC(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N
0.08
7.09691
C[C@@H](O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCC(N)=O
0.378791
VQNMMRQKEQEHMINWVEKRVVQSISTIAKCIADLKLLSKK
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C=O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(=O)O)CCCN=C(N)N)CCC(=O)O)CC(C)C)Cc1ccccc1
0.08
7.09691
CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
0.378791
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQV
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
100,000
1
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
-3.529809
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVP
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
10,000
2
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
-2.888731
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVP
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
10,000
2
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
-2.888731
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQV
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
200
3.69897
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
-1.799557
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQV
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
200
3.69897
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
-1.799557
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVP
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
20
4.69897
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
-1.158478
GGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVP
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
20
4.69897
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
-1.158478
VYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
COc1cc(ccc1O)c1cnc(c(c1)c1ccc(cc1)C(=O)N)N
0.31
6.508638
COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O
0.001662
SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Nc1ncc(cc1c1ccc(cc1)C(=O)N)c1cccc2c1OCO2
5.105
5.292004
NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1
-0.778296
MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
CN(/C=C/NC(=O)c1cc(cnc1N)c1scc2c1OCCO2)C
0.7
6.154902
CN(C)/C=C/NC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
-0.225111
SRLVVVSNRIAPPDEHAASAGGLAVGILGALKAAGGLWFGWSGETGNEDQPLKKVKKGNITWASFNLSEQDLDEYYNQFSNAVLWPAFHYRLDLVQFQRPAWDGYLRVNALLADKLLPLLQDDDIIWIHDYHLLPFAHELRKRGVNNRIGFFLHIPFPTPEIFNALPTYDTLLEQLCDYDLLGFQTENDRLAFLDCLSNLTRVTTRSAKSHTAWGKAFRTEVYPIGIEPKEIAKQAAGPLPPKLAQLKAELKNVQNIFSVERLDYSKGLPERFLAYEALLEKYPQHHGKIRYTQIAPTSRGDVQAYQDIRHQLENEAGRINGKYGQLGWTPLYYLNQHFDRKLLMKIFRYSDVGLVTPLRDGMNLVAKEYVAAQDPANPGVLVLSQFAGAANELTSALIVNPYDRDEVAAALDRALTMSLAERISRHAEMLDVIVKNDINHWQECFISDLKQIVPR
OCC1=C[C@H](N[C@H]2C[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
650.002625
3.187085
O=P(O)(O)OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-2.127716
SVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSF
CCOC(=O)c1c([C@H](C#N)C=N)c2c(n1C)c(Cl)c(cc2)Cl
0.53
6.275724
CCOC(=O)c1c([C@H](C#N)C=N)c2ccc(Cl)c(Cl)c2n1C
-0.147654
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDENVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCACQGDSGGPLACEKNGVAYLYGIISWGCGKPGVYTRVANYVDWINDRIR
SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C=O)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@@H](N)C
0.15
6.823909
C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1cnc[nH]1
0.203776
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGCRLHKPGVYTRVANYVDWINDRIR
O=C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)CS)CCCN=C(N)N)CCCN=C(N)N
0.15
6.823909
C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
0.203776
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDENVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGDGCGRLHKPGVYTRVANYVDWINDRIR
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C)CCCN=C(N)N)CC(C)C)CCC(=O)N)NC(=O)C
0.161
6.793174
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)[C@@H](C)O
0.184072
SYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNK
Cc1ncc(c(n1)N)Cn1nnc(c1C)CCO[P@](=O)(OP(=O)(O)O)O
0.00002
10.69897
Cc1ncc(Cn2nnc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1
2.687995
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA
OC[C@@H]1N[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
0.755
6.122053
OC[C@@H]1N[C@@H](CO)[C@@H](O)C(O)[C@@H]1O
-0.246169
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKE
O[C@@H]1C[N@]2[C@@H]([C@@H]1O)[C@H](O)CCC2
5
5.30103
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12
-0.77251
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKE
O[C@@H]1C[N@@]2[C@@H]([C@@H]1O)[C@H](O)CCC2
5
5.30103
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12
-0.77251
SKKTVEFVDYVNPLMGTESTFAFSHGNTYPAVAVPWGMNFWSPQTGENGSGWMYTYTDSLMRGFRQTHQPSPWINDYGTFSIMPLAGELKMSHKERLVPFSHQQEKATPYNYSVTFNNGLQTSLSATSRGAVFEVSFPEKEDQYVVVDAYNGGSSITIEPEKRLVKGATRYNNGGVPDNFANYFMMEFSHPVIEYGTYNGDTLLHHQTDVAADYTCAYLKFDVPAGEKLTIRTASSFISPEQAAINFNREVADADVQLISGKAREQWNNYLGRVEAEGGTDEQLRTFYSCLYRTLLFPREFYEFDSQGNPVYYSPYDGNVHDGYMYTDNGFWDTFRAVHPLFTLLYPEVSERVTQSIINAYNESGFMPEWASPGHRGCMIGNNSVSLLVDAWMKGIQTVDAEKALEAMIHQTQARHAEIASVGRDGFEYYDKLGYVPYPEVPEATAKTLEYAYADWCIARFAESLGKQDIADQYYQKAPNYRNLYYPEHGFMWTKDAKGNWRDRFDATEWGGPFTEGSSWHWTWSVFHDPEGLSELMGGHEPMIARLDSMFVAPNTYNYGTYGFVIHEIAEMVALNMGQYAHGNQPVQHAIYLYDYIGQPWKTQYHLRNVMDKLYNSGSKGYCGDEDNGQTSAWYVFSAMGFYPVCPGMPEYAIGSPLFKKVTLHLPEGKNFVVSAADNAADRPYIRKALLNGQEFTRNYLTHDELKQGGELNLSMDSVPNQQRGTQPADFPYSYSK
O[C@@H]1C[N@@]2[C@@H]([C@@H]1O)[C@H](O)CCC2
14
4.853872
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12
-1.059173
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMDAGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYNPLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVKGYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP
CN(CCS/C(=N\OS(O)(O)O)/Cc1ccccc1)C
3.3
5.481486
CN(C)CCS/C(Cc1ccccc1)=N\OS(O)(O)O
-0.656823
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(c2c1ncnc2N)c1ccc2c(c1)sc(n2)NC(=O)C
0.001
9
CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
1.598822
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQPLEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVELLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELEEELREILERSGELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKNRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
CN1CCN(CC1)c1nc2ccccc2cc1Cn1nc(c2c1ncnc2N)c1ccc2c(c1)sc(n2)N
0.0005
9.30103
CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
1.791806
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1
0.003
8.522879
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
1.292949
MATKKVHIISHSHWDREWYMAYEQHHMRLINLIDDLLEVFQTDPDFHSFHLDGQTIILDDYLKVRPEREPEIRQAIASGKLRIGPFYILQDDFLTSSESNVRNMLIGKEDCDRWGASVPLGYFPDTFGNMGQTPQLMLKAGLQAAAFGRGIRPTGFNNQVDTSEKYSSQFSEISWQGPDNSRILGLLFANWYSNGNEIPTTEAEARLFWDKKLADAERFASTKHLLMMNGCDHQPVQLDVTKAIALANQLYPDYEFVHSCFEDYLADLADDLPENLSTVQGEITSQETDGWYTLANTASARIYLKQANTRVSRQLENITEPLAAMAYEVTSTYPHDQLRYAWKTLMQNHPHDSICGCSVDSVHREMMTRFEKAYEVGHYLAKEAAKQIADAIDTRDFPMDSQPFVLFNTSGHSKTSVAELSLTWKKYHFGQRFPKEVYQEAQEYLARLSQSFQIIDTSGQVRPEAEILGTSIAFDYDLPKRSFREPYFAIKVRLRLPITLPAMSWKTLALKLGNETVSLYDDSNQCLENGFLKVMIQTDGRLTITDKQSGLIYQDLLRFEDCGDIGNEYISRQPNHDQPFYADQGTIKLNIISNTAQVAELEIQQTFAIPISADKLLQAEMEAVIDITERQARRSQEKAELTLTTLIRMEKNNPRLQFTTRFDNQMTNHRLRVLFPTHLKTDHHLADSIFETVKRPNHPDATFWKNPSNPQHQECFVSLFDGENGVTIGNYGLNEYEILPDTNTIAITLLRSVGEMGDWGYFPTPEAQCLGKHSLSYSFESITKQTQFASYWRAQEGQVPVITTQTNQHEGTLAAEYSYLTGTNDQVALTAFKRRLADNALITRSYNLSNDKTCDFSLSLPNYNAKVTNLLEKDSKQSTPSQLGKAEILTLAWKKQ
O[C@@H]1C[N@@]2[C@@H]([C@@H]1O)[C@H](O)CCC2
18
4.744728
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12
-1.129144
ETPVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQSGFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADYDLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTSVKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDREKKLVEKYDVSTTYPLQDGFGWTNGVTLKMLDLICPKEQPCDNVPATR
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
2.8
5.552842
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-0.611079
LSKLRMRFFSALNHTSEIDLQVLFNDLKSILTLDSIEHLKEGSVAYAIIQELLKQDDAQNKIQSFLHGAIKNVIHPGVIKGLTPDEINWNVAKAYPKYYEHEEFPDVTFGGFKVRDSNEFKFKTNIQTSIWFSIKPDLFMPSKQQEALKRRREQYPGCEIRLIYSSSLLNAEANRQMKAFARKQNISLIDIDSVKTDSPLYPLLKAELAHLGKGGNPAAASDLCRWIPELFNEGFYVDIDLPVDSSKIVEGHQITGGVPIMLNMGSIISEPIAPHHRRQEAVCMNTDIIAYSNDKRTQKMMDTVARYLKNIYDDPYTALKDTPLAQTAFFNKCQEERKSIFDLRKGLQDAFRSDSLLQLYDFLGADKFKEVFKLKEAQSKYINEHISEFSEKDLLLNLISDKPSEISQHTLDFVKAKAMYIDIAKEHYSAFYKPLVEEISGPGAIYNALGGAGSFTTTHRRLTGPMLPTTPPRVLQVFCDAHDKGPFVSDNIARWQTNVRDLGVLNREGLSWLPS
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
0.1
7
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
0.316664
LSKLRMRFFSALNHTSEIDLQVLFNDLKSILTLDSIEHLKEGSVAYAIIQELLKQDDAQNKIQSFLHGAIKNVIHPGVIKGLTPDEINWNVAKAYPKYYEHEEFPDVTFGGFKVRDSNEFKFKTNIQTSIWFSIKPDLFMPSKQQEALKRRREQYPGCEIRLIYSSSLLNAEANRQMKAFARKQNISLIDIDSVKTDSPLYPLLKAELAHLGKGGNPAAASDLCRWIPELFNEGFYVDIDLPVDSSKIVEGHQITGGVPIMLNMGSIISEPIAPHHRRQEAVCMNTDIIAYSNDKRTQKMMDTVARYLKNIYDDPYTALKDTPLAQTAFFNKCQEERKSIFDLRKGLQDAFRSDSLLQLYDFLGADKFKEVFKLKEAQSKYINEHISEFSEKDLLLNLISDKPSEISQHTLDFVKAKAMYIDIAKEHYSAFYKPLVEEISGPGAIYNALGGAGSFTTTHRRLTGPMLPTTPPRVLQVFCDAHDKGPFVSDNIARWQTNVRDLGVLNREGLSWLPS
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
0.1
7
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
0.316664
EAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQ
O=C[C@@H]1[C@@H](CCN1C(=O)N[C@@H]1CCNCCC1)NS(O)(O)O
1
6
O=C[C@@H]1[C@H](NS(O)(O)O)CCN1C(=O)N[C@H]1CCCNCC1
-0.324415
DDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR
C=C1CCCC2=NC[C@@H]([C@H](C[C@]32CC[C@@H]([C@H]([C@@H]3/C=C(\C)/[C@H](C[C@H]2O[C@@]3(O[C@]4(O[C@H](C1)CC[C@@]4(C)O)CC3)CC2)O)C)[C@H]1OC(=O)[C@H](C1)C)C)C
0.000019
10.721247
C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CC[C@H]([C@@H]2C[C@H](C)C(=O)O2)[C@@H](C)[C@@H]3/C=C(\C)[C@@H](O)C[C@@H]2CC[C@@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)O2
2.702276
APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLE
O=C[C@@H]1[C@@H](CCN1C(=O)N[C@H]1CCNCCC1)NS(O)(O)O
4
5.39794
O=C[C@@H]1[C@H](NS(O)(O)O)CCN1C(=O)N[C@@H]1CCCNCC1
-0.710383
DDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRA
O[C@H]1CC[C@@H]2O[C@H]([C@@H](C2)C)/C(=C/C/C=C\2/[C@@]3([C@@H](/C=C/1\C)C(=C(CC3)[C@@H]1C[C@@H](C(=O)O1)C)C)CCCN2)/C
0.000005
11.327902
CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCCN/C2=C\C/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C
3.091191
DDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRA
O[C@H]1CC[C@@H]2O[C@H]([C@@H](C2)C)/C(=C/CC[C@@H]2[C@@]3([C@@H](/C=C/1\C)C(=C(CC3)[C@@H]1C[C@@H](C(=O)O1)C)C)CCCN2)/C
0.000005
11.327902
CC1=C([C@@H]2C[C@H](C)C(=O)O2)CC[C@]23CCCN[C@@H]2CC/C=C(\C)[C@@H]2O[C@@H](CC[C@H](O)/C(C)=C/[C@@H]13)C[C@H]2C
3.091191
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
CCCCCCc1ccc(c(c1)O)Oc1ccccc1C
0.0078
8.107905
CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
1.026919
LQAKRFQAQSLGTTYVYDFPEMFRQALFKMWPSPDKYPKDILTYTELVLDPQGQLVEMNRLPGGNEVGMVAFKMTLKTLEYPEGRDIILISNDITFRIGSFGPGEDLLYLRASELARAEGIPRVYLAANSGARIGLAEEIKHMFQVAWVDPEDPHKGIKYLYLTPQDYTRISSLNSVHCKHVEEDGESRYVITDIIGKEEGLGVENLRGSGMIAGETSQDYDEIVTISMVSCRALGIGAYLVRLGQRVIQVENSHIILTGATALNKVLGRDVYTSNNQLGGVQIMHHNGVSHVTVPDDFEGVCTILEWLSYMPKDNRSPVPVVTPKDPIDREIEFQPSRGPYDPRWLLAGRPHPTLKGSWQSGFFDQGSFKEIMVPWAQTVVTGRARLGGIPVGVIAAETRTVELVVPADPANLDSEAKIIQQAGQVWFPDSAYKTAQAIKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRKYRQPVLIYIPPYAEVRGGSWAVMDTSINPLCIEMYADRESRASVLEPEGTVEIKYQKKDLVKTIRRLDPISKQLKAREDLLLPMYHQVALHFADLHDTAGRMLEKGVIYDILEWKTARSFLYWRLRRLLLESQVKQVQSMLRRWFVETEGAVKAYLWDNNQTVVQWLEAHG
NCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
0.33
6.481486
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(CN)cc3)nc3ccccc23)CC1
-0.015744
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
0.019
7.721246
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
0.77904
GPLSLSVDAFKIPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
Nc1ccc2c(c1)/C(=C/C1=C(C)CC(=N1)C)/C(=O)N2
0.3
6.522879
CC1=NC(/C=C2\C(=O)Nc3ccc(N)cc32)=C(C)C1
0.010792
GPLSLSVDAFKILPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMV
COc1ccc(cc1)/C=C/1\C(=O)Nc2c1cc(N)cc2
5.3
5.275724
COc1ccc(/C=C2\C(=O)Nc3ccc(N)cc32)cc1
-0.788733
GPLSLSVDAFKILDPKWEFPRKNLVLGKTLGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
CC1=C[C@@H](C(=N1)/C=C/1\C(=O)Nc2c1cccc2)C
0.17
6.769551
CC1=C[C@H](C)C(/C=C2\C(=O)Nc3ccccc32)=N1
0.168928
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTLVKIGKLNLVDLAGSENQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKP
CC[C@H](C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)N)C
0.0762
7.118045
CC[C@@H](C)C(SC[C@H](N)C(=O)O)(c1ccccc1)c1ccccc1
0.39234
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
Nc1ncnc2c1ncn2Cc1nc2cccc(c2c(=O)n1c1ccccc1C)C
0.093333
7.029963
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
0.335873
KVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITQEMFEDFDYIADW
Clc1ccc(cc1)CNC(=O)[C@]1(N)CC[N@](CC1)[C@H]1N=CN=C2C1=CC=N2
0.011467
7.940563
NC1(C(=O)NCc2ccc(Cl)cc2)CCN([C@H]2N=CN=C3N=CC=C32)CC1
0.919639
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)C)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CC(C)C
17
4.769551
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
-1.11323
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CC(C)C)[C@H](O)C)CC(=O)N)CO)CC(=O)O)NC(=O)[C@@H](N)C
63
4.200659
CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
-1.477934
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC1=NC=NC1)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N)CC(C)C
48
4.318759
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
-1.402223
QRCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDG
CCCNC(=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O.CCCNC(=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
57
4.244125
CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
-1.450069
SPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTG
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C
1.18
5.928118
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-0.370497
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHTLDYLPPEMIEHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
CN1CCN(CC1)c1ccc(cc1)C1=NC2=NCC(=C(C2=N1)N1CCN(CC1)Cc1noc(c1)C)Br
0.015
7.823909
Cc1cc(CN2CCN(C3=C(Br)CN=C4N=C(c5ccc(N6CCN(C)CC6)cc5)N=C43)CC2)no1
0.844854
ASIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINWKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPDEDLLLYLLQLVQALKYEDPRHIVHLHGCIFPANLCTFLIQRACTNATLANYFYWYLSIEVEERKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWR
COc1c(OC)ccc2c1nc(NC(=O)c1cccnc1)n1c2ncc1
0.83
6.080922
COc1ccc2c(nc(NC(=O)c3cccnc3)n3ccnc23)c1OC
-0.272538
SIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINWKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPDEDLLLYLLQLVQALKYEDPRHIVHLHGCIFANLCTFLIQRACTNATLANYFYWYLSIEVERKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWRK
COc1ccc2c(c1OC)N=C(N1[C@H]2NCC1)NC(=O)c1cccnc1
0.83
6.080922
COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN[C@@H]21
-0.272538
ASIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINWKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPDEDLLLYLLQLVQALKYEDPRHIVHLHGCIFPANLCTFLIQRACTNATLANYFYWYLSIEVEEKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWR
O/C=C/NS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C
0.036
7.443697
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N/C=C/O)c2)s1
0.601109
ASIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINWKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPDEDLLLYLLQLVQALKYEDPRHIVHLHGCIFPEANLCTFLIQRACTNATLANYFYWYLSIEVEKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWRK
O/C=C\NS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C
0.036
7.443697
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N/C=C\O)c2)s1
0.601109
ISEGTTLKDLIYDMTTSGSGSGLPLLVQRTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEG
CCN(C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(cc1)CN1CCCCC1)/c1ccccc1)C
0.0695
7.158015
CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
0.417964
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(O)(O)N)C
1.282
5.892112
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(O)O)CC[C@@H]12
-0.39358
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS
CC1=C2CC=CC=C2N2C(=C1)N=NC2=O
0.8
6.09691
CC1=C2CC=CC=C2N2C(=O)N=NC2=C1
-0.262288
WDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
CC1=C2CC=C(C=C2N2C(=C1)N=NC2=O)c1ccncc1
0.014
7.853872
CC1=C2CC=C(c3ccncc3)C=C2N2C(=O)N=NC2=C1
0.864063
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
Oc1cccc(c1)C1=CC=C2C(=C(C)C=C3N2C(=O)N=N3)C1
0.19
6.721246
CC1=C2CC(c3cccc(O)c3)=CC=C2N2C(=O)N=NC2=C1
0.137961
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS
NCCCC[C@@H](C(=O)N[C@@H](C(=O)O)CC1=CN=C2C1=CC=CC2)N[C@H](C(=O)O)CCc1ccccc1
11.3
4.946921
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](CC1=CN=C2CC=CC=C12)C(=O)O
-0.999521
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS
O=C(N[C@@H]([P@](=O)([C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC1=c2ccccc2=NC1)O)Cc1ccccc1)OCc1ccccc1
94
4.026872
O=C(N[C@H](Cc1ccccc1)[P@@](=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)O)OCc1ccccc1
-1.589346
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS
OC(=O)C[C@@H](C(=O)N[C@H]([P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C
2.2
5.657578
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O
-0.543935
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
Clc1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)N
0.125
6.90309
N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
0.254537
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccc(cc1)Br
23
4.638272
O=CCCc1ccc(Br)cc1
-1.19739
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccc(cc1)Br
28
4.552842
O=CCCc1ccc(Br)cc1
-1.252157
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccccc1
284
3.546682
O=CCCc1ccccc1
-1.897186
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccccc1
168
3.774691
O=CCCc1ccccc1
-1.751014
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccc(cc1)NC(=O)c1ccccc1
1.1
5.958607
O=CCCc1ccc(NC(=O)c2ccccc2)cc1
-0.350951
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
O=CCCc1ccc(cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
1.3
5.886056
O=CCCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
-0.397462
NYCFAGKTSSISDLKEVPRKNITLIRGLVYEGQVSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)[C@@H](c1ccccc1)O
0.02368
7.625618
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cn(C(=O)[C@H](O)c5ccccc5)cc34)cc2)CC1
0.717735
VYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
COc1cc2c(cc1OC)nc(nc2N[C@@H]1CNC[C@H]1C(O)(C)C)c1cc(F)ccc1O
0.0165
7.782516
COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
0.818318
DLPCLNLEPPKMLKLSPLLRALQDRGPIHRVRTPAGDEAWLVTRHAELKQLLHDERIGRTHPDPPSAAQYVRSPFLDLLISDADAESGRRQHAETRRLLTPLFSARRVLEMQPKVEEAADTLLDAFIAQGPPGDLHGELTVPFALTVLCEVIGVPPQRRAELTTLLAGIAKLDDREGAVRAQDDLFGYVAGLVEHKRAEPGPDIISRLNDGELTEDRVAHLAMGLLFAGLDSVASIMDNGVVLLAAHPDQRAAALADPDVMARAVEEVLRTARAGGSVLPPRYASEDMEFGGVTIRAGDLVLFDLGLPNFDERAFTGPEEFDAARTPNPHLTFGHGIWHCIGAPLARLELRTMFTKLFTRLPELRPELPVEQLRLKEGQLSGGFAELRVVW
O[C@H]1C/C=C/C=C/C(=O)O[C@H](C)C/C=C/C=C/C=C/CC[C@@H](C[C@@H]2O[C@@](C1)(O)C[C@H](O)[C@H]2C(=O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
4
5.39794
C[C@@H]1C/C=C/C=C/C=C/CC[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
-0.710383
MKKIEAIIRPFKLDEVKIALVNAGIVGMTVSEVRGFGRQKGQTERYRGSEYTVEFLQKLKLEIVVEDAQVDTVIDKIVAAARTGENGDGKIFVSPVDQTIRIRTGEKNADAIS
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
9.6
5.017729
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
-0.954128
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
FC(CN1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cn1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O)F
0.0059
8.229148
O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
1.104645
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
COc1ccc(cc1F)NC(=O)[C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1F)n1ccccc1=O)S(=O)(=O)C
0.192
6.716699
COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F
0.135045
SPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKADIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYTGRLPVA
C[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)Nc1ccncc1)CC1=c2ccccc2=NC1
1.68
5.774691
C[C@H]1CC[C@H](C(=O)N[C@H](CC2=c3ccccc3=NC2)C(=O)Nc2ccncc2)CC1
-0.468856
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
O=C([C@H]1CN(C[C@@H]1C(=O)Nc1ccc(cc1)Cl)CC(F)(F)F)Nc1ccc(cc1F)n1ccccc1=O
0.009
8.045757
O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
0.987077
GAMAEDSQEKVADEISFRLQEPKKDLIARVVRIIGNKKAIELLMETAEVEQNGGLFIMNGSRRRTPGGVFLNLLKNTPSISEEQIKDIFYIENQKEYENKKAAR
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1NC=N[C@H]2N
6.5
5.187087
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@@H]4[C@@H](CO)O[C@@H](n5cnc6c5NC=N[C@H]6N)[C@@H]4O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
-0.845557
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
c1cnc([nH]1)c1cc2c(o1)cccc2
0.009
8.045757
c1ccc2oc(-c3ncc[nH]3)cc2c1
0.987077
KLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYANERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRFTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG
NCOc1ccc2c(c1)c(CCN1CCC(CC1)NCc1ncc3c(c1)SCO3)c(cn2)C#N
0.014
7.853872
N#Cc1cnc2ccc(OCN)cc2c1CCN1CCC(NCc2cc3c(cn2)OCS3)CC1
0.864063
KLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEKARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHIRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEHRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNANERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRFTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADEEVLLQLVRDELTEIRDRFGDDRRTEIQLG
FC1=C(C=C2C(=C(O)C(=CN2C2CC2)C(=O)O)C1)N1CCNCC1
31
4.508638
O=C(O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)CC2=C1O
-1.280496
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVGEPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS
O=C(CC1=C(C)N=C2[C@@H]1C=CC=C2)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1
3.42
5.465974
CC1=C(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)[C@H]2C=CC=CC2=N1
-0.666768
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAP
O=C(N[C@@H](B(O)O)C)CCCC[C@H](C(=O)O)N
0.032
7.49485
C[C@@H](NC(=O)CCCC[C@@H](N)C(=O)O)B(O)O
0.633902
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
COc1ccccc1c1cc(Cl)nc(n1)N
0.633333
6.198368
COc1ccccc1-c1cc(Cl)nc(N)n1
-0.197246
SAQPPIAAKKPHRVTLGYVEGEDRGPNPMNPPRYREDPYFWMRDDDRKDPAVIEHLNKEKVYFQARSADIAQLRDDIYAEHISHINEDDMSAPYVYGKYRYYTREVKGKPYKIYCRVFTDKEPGDVAAEEVIIDVNQVAEGKAFCDVMEVKPAPPEHDLVAFSVDMSGNEVYTIEFKRISDPSQTIADKVSGTNGEIVWGPDHTSLFYVTKDETLRENKVWRHVMGKLQSEDVCLYEEHNPLFSAFMYKAADTNTLCIGSQSPETAEVHLLDLRKGNAHNTLEIVRPREKGVRYDVQMHGTSHLVILTNEGGAVNHKLLIAPRGQPSDWSHVLVDHSEDVFMESIAVRSNYLVVAGRRAGLTRIWTMMADSQDGVFKAGTGLREVVMEEPIFTVHLVESQMLEYEEPTFRMEYSSLATPNTWFDVSPQDHSRTAVKVREVGGGFDAANYKVERRFATAPDQTKIPLSVVYHKDLDMSQPQPCMLYGYGSYGLSMDPQFSIQHLPYCDRGMIFAIAHIRGGSELGRAWYEIGAKYLTKRNTFSDFIAAAEFLVNAKLTTPSQLACEGRSAGGLLMGAVLNMRPDLFKVALAGVPFVDVMTTMCDPSIPLTTGEWEEWGNPNEYKYYDYMLSYSPMDNVRAQEYPNIMVQCGLHDPRVAYWEPAKWVSKLRECKTDNNEILLNIDMESGHFSAKDRYKFWKESAIQQAFVCKHLKSTVRLLVR
OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCN=C(N)N)CCCN=C(N)N
0.069
7.161151
CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](CO)CCCN=C(N)N
0.419974
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCn1nnc(c1)COCCOCCNc1ccc(cc1N(=O)=O)N(=O)=O
0.000024
10.619789
O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O
2.637234
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGEIVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPAVFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEVAPHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAGRNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYADFVKRYYLLAPNVPRDAEDSQKATDAVLKHLNIDPEQYRFGITKIFFRAGQLARIEEAREQRLESNEPPMDFDDDIPF
Clc1cc(Cl)c(c(c1)C1=C(Cl)[C@H](C(=N1)Cl)Cl)O
126.599998
3.897566
Oc1c(Cl)cc(Cl)cc1C1=C(Cl)[C@@H](Cl)C(Cl)=N1
-1.672241
VEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
C1C=CC2=NC=C(C2=C1)c1cnc2n1cc(nc2)C1=CN=NC1
6.5
5.187087
C1=CC2=NC=C(c3cnc4cnc(C5=CN=NC5)cn34)C2=CC1
-0.845557
EDWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
C1=NN=C(C1)c1cnc2n1cc(nc2)c1c[nH]nc1
1.5
5.823909
C1=NN=C(c2cnc3cnc(-c4cn[nH]c4)cn23)C1
-0.437303
PFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
c1ccc(cc1)c1cnc2n1cc(nc2)c1c[nH]nc1
30
4.522879
c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
-1.271366
IDEVPGMADETALLDWLGTMREKQPVWQDRYGVWHVFRHADVQTVLRDTATFSSDPTRVIEGASPTPGMIHEIDPPEHRALRKVVSSAFTPRTISDLEPRIRDVTRSLLADAGESFDLVDVLAFPLPVTIVAELLGLPPMDHEQFGDWSGALVDIQMDDPTDPALAERIADVLNPLTAYLKARCAERRADPGDDLISRLVLAEVDGRALDDEEAANFSTALLLAGHITTTVLLGNIVRTLDEHPAHWDAAAEDPGRIPAIVEEVLRYRPPFPQMQRTTTKATEVAGVPIPADVMVNTWVLSANRDSDAHDDPDRFDPSRKSGGAAQLSFGHGVHFCLGAPLARLENRVALEEIIARFGRLTVDRDDERLRHFEQIVLGTRHLPVLAGSSPRQSA
Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
0.01
8
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
0.957743
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
CCNc1cc(cc(c1)N1C=CCC1=O)C(=O)N[C@H]([C@@H](CN[C@H](C(=O)NC1CCCCC1)C)O)Cc1ccccc1
0.013
7.886056
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2C=CCC2=O)c1
0.884696
RSETVLDFMFNLYQQTEEHKFQEQVSKELIGLIVLTKYNNKTYRVDDIDWDQNPKSTFKKADGSEVSFLEYYRKQYNQEITDLKQPVLVSQPKRRRGPGGTLPGPAMLIPELCYLTGLTD
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OC)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1NC=N[C@H]2N
0.9
6.045757
CO[C@@H]1[C@H](O)[C@@H](CO[P@](=O)(O)O[C@@H]2[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@@H]6[C@@H](CO[P@@](=O)(O)O[C@@H]7[C@@H](CO[P@](=O)(O)O[C@@H]8[C@@H](CO)O[C@@H](n9cnc%10c9NC=N[C@H]%10N)[C@@H]8O)O[C@@H](n8ccc(N)nc8=O)[C@@H]7O)O[C@@H](n7ccc(N)nc7=O)[C@@H]6O)O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)[C@@H]5O)O[C@@H](n5cnc6c5NC=N[C@H]6N)[C@@H]4O)O[C@@H](n4ccc(N)nc4=O)[C@@H]3O)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O)O[C@H]1n1ccc(=O)[nH]c1=O
-0.295081
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
c1cnc([nH]1)c1cc2c(o1)cccc2
8.3
5.080922
c1ccc2oc(-c3ncc[nH]3)cc2c1
-0.913617
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIASTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
c1cnc([nH]1)c1cc2c(o1)cccc2
58
4.236572
c1ccc2oc(-c3ncc[nH]3)cc2c1
-1.454911
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIASTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLI
C1C=NC(=N1)c1cc2c(o1)cccc2
58
4.236572
C1=NC(c2cc3ccccc3o2)=NC1
-1.454911
ALIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
NC(=O)c1ccccc1
18.200001
4.739929
NC(=O)c1ccccc1
-1.13222
QDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
OC[C@H]1O[C@H](S[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)/C(=N\C(=O)C)/[C@H]([C@@H]1O)O
1,000
3
CC(=O)/N=C1\[C@@H](S[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
-2.247652
LMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
O[C@@H]1[C@@H](CO[P@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
320
3.49485
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
-1.930414
HPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
O[C@@H]1[C@@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
320
3.49485
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
-1.930414