seq
stringlengths 9
511
| smiles
stringlengths 1
1.23k
| affinity_uM
float64 0
1M
| neg_log10_affinity_M
float64 0
15
| smiles_can
stringlengths 1
1.23k
| affinity
float64 -4.17
5.44
| selfies
stringlengths 3
4.34k
|
|---|---|---|---|---|---|---|
QQYECVAEIGEGAGKVFKARDLKNGGRFVALKRSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLATLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ
|
O=C(c1nc2c([nH]1)cccc2)c1ccc[nH]1
| 7.2
| 5.142668
|
O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1
| -0.877539
|
[O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
|
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
CC(=O)Nc1ccc2c(c1)ncn2C
| 40
| 4.39794
|
CC(=O)Nc1ccc2c(c1)ncn2C
| -1.354498
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
NC(=N)NS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)Nc2c1cccc2
| 0.66
| 6.180456
|
N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
| -0.21289
|
[N][=C][Branch1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CC(=O)N[C@H]([C@@H](C[NH2+][C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1ccc(cc1)F
| 0.005
| 8.30103
|
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
| 1.145225
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C]
|
FAFNVLKYITFRSFTAVLIAFFLTLVLSPSFINRLRKIQVKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTGGKRRAPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKL
|
CCCCCCCCCCCCCCCCC[C@H]1C[N@H+](C)[C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[NH3+]
| 0.104
| 6.982967
|
CCCCCCCCCCCCCCCCC[C@H]1C[N@H+](C)[C@@H]([C@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O
| 0.301075
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C][N@H1+1][Branch1][C][C][C@@H1][Branch2][Ring2][=N][C@H1][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring2][Ring2][Ring2][C][=Branch1][C][=O][O]
|
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK
|
CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(C(C)C)c(cc1O)O
| 0.021
| 7.677781
|
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1
| 0.746067
|
[C][C][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][=C][Ring1][S][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
|
EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
|
Clc1ccc(cc1)N([C@H]1C=CN(c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)CN1CC=C(c2c1cccc2)N(c1ccc(cc1)Cl)C)C
| 0.52
| 6.283997
|
CN(C1=CCN(Cc2ccc(-c3ccc(CN4C=C[C@H](N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc21)c1ccc(Cl)cc1
| -0.146578
|
[C][N][Branch2][=Branch1][=N][C][=C][C][N][Branch2][Branch1][O][C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C@H1][Branch1][S][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKIVLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNKASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYPTKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLEFSTPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTYSPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPSTPPASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDHLGNNRTVSIDNLKPTSHQ
|
Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@@H]3OCC[C@H](N3C(=O)c2c(c1=O)O)C
| 0.04
| 7.39794
|
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21
| 0.566843
|
[C][C@@H1][C][C][O][C@H1][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring2][Ring1][=N]
|
ATMTSMVSQRQDLFMTDPLSPGSMFFLPNGAKIFNKLIEFMKLQQKFKFGFNEVVTPLIYKKTLWEKSGHWENYADDMFKVETKEEYGLKPMNCPGHCLIFGKKDRSYNELPLRFSDFSPLHRNEASGALSGLTRLRKFHQDDGHIFCTPSQVKSEIFNSLKLIDIVYNKIFPFAESNYFINFSTRPDHFIGDLKVWNHAEQVLKEILEESGKPWKLNPGDGAFYGPKLDIMVTDHLRKTHQVATIQLDFQLPERFDLKFKDQDNSYKRPIMIHRATFGSIERFMALLIDSNEGRWPFWLNPYQAVIIPVNTKNVQQLDMCTALQKKLRNELEADDMEPVPLNDWHFNVDLDIRNEPVGYRIKSAILKNYSYLIIVGDEEVQLQKYNIRERDNRKSFEKLTMSQIWEKFIELEKNYK
|
OC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
| 0.45
| 6.346787
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O
| -0.106364
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
|
MRIGMVCPYSFDVPGGVQSHVLQLAEVLRDAGHEVSVLAPASPHVKLPDYVVSGGKAVFGPATHRKVKKWIAEGDFDVLHIHEPNAPSLSMLALQAAEGPIVATFHTSTTKSLTLSVFQGILRPYHEKIIGRIAVSDLARRWQMEALGSDAVEIPNGVDVASFADAPLLDGYPREGRTVLFLGRYDEPRKGMAVLLAALPKLVARFPDVEILIVGRGDEDELREQAGDLAGHLRFLGQVDDATKASAMRSADVYCAPHLGGESFGIVLVEAMAAGTAVVASDLDAFRRVLADGDAGRLVPVDDADGMAAALIGILEDDQLRAGYVARASERVHRYDWSVVSAQIMRVYETVSGAGIKVQVS
|
OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]c(=N)[nH]c3=O)O)O)[C@H]([C@H]([C@@H]1O)O)O
| 0.23
| 6.638272
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
| 0.080316
|
[N][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
|
DRIDEIERAITKSRRYQTVAPATVRRLARAALVAARGDVPDAVKRTKRGLHEIYGAFLPPSPPNYAALLRHLDSAVDAGDDEAVRAALLRAMSVHISTRERLPHLDEFYRELFRHLPRPNTLRDLACGLNPLAAPWMGLPAETVYIASDIDARLVGFVDEALTRLNVPHRTNVADLLEDRLDEPADVTLLLKTLPCLETQQRGSGWEVIDIVNSPNIVVTFPTKGMFQNYSQSFESQARERSCRIQRLEIGNELIYVIQ
|
C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
| 18
| 4.744727
|
C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.132399
|
[C][S@@H1][Branch1][N][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
|
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL
|
CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)NC1Cc2c(C1)cccc2
| 250
| 3.60206
|
CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
| -1.864217
|
[C][O][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C]
|
MLEKVVIANRGEIALRILRACKELGIKTVAVHSTADRDLKHVLLADETICIGPAPSAKSYLNIPAIIAAAEVTGADAIHPGYGFLSENADFAEQVERSGFTFIGPTADVIRLMGDKVSAIKAMKKAGVPCVPGSDGPVSNDIAKNKEIAKRIGYPIIIKASGGMRVVRSEDALEESIAMTKAEAKAAFNNDMVYMEKYLENPRHVEIQVLADTHGNAVYLAERDCSMQRRHQKVVEEAPAPGITEEVRRDIGSRCANACVEIGYRGAGTFEFLYENGEFYFIEMNTRIQVEHPVTEMITGVDLVKEQLRIAAGLPISFKQEDIKVKGHAMECRINAEDPKTFLPSPGKVNHLHSPGGLGVRWDSHVYGGYTVPPHYDSMIAKLITYGDTREVAIRRMQNALSETIIDGIKTNIPLHELILEDENFQKGGTNIHYLEKKLG
|
Nc1ncc2c(n1)nc(c(c2)c1c(Cl)cccc1c1cccnc1)N1C[C@@H]2[C@H](C1)[C@H]2[NH3+]
| 0.015
| 7.823909
|
Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N3C[C@H]4[C@H]([NH3+])[C@H]4C3)nc2n1
| 0.839654
|
[N][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][C][C@H1][C@H1][Branch1][C][NH3+1][C@H1][Ring1][Ring2][C][Ring1][#Branch1][=N][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][=C]
|
IPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHT
|
O=C1N(Cc2c1c(ccc2)C(=O)O)c1cccc(c1)C(F)(F)F
| 32.8
| 4.484126
|
O=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2
| -1.2993
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S]
|
EEERIERWVEQLREALIGDGFLLHYQPVLNLQGEPLELYQAFLRLERNGEMMSPNAFMAIAEEHDLITEIDRWVVARAIRQLGERQRAGHKTHLLVRIGPNSFSDPQMIDTIREQLAVYGVPGERLWLQTPESKVFTHLRNAQQFLASVSAMGCKVGLEQFGSGLDSFQLLAHFQPAFLKLDRSITGDIASARESQEKIREITSRAQPTGILTVAEFVADAQSMSSFFTAGVDYVQGDFVAPTGPLM
|
O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 0.42
| 6.376751
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)[nH]c(=N)[nH]c43)[C@@H]5O)c2[nH]1
| -0.087174
|
[N][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch2][=Branch1][C][C@@H1][O][C@@H1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][S][C@H1][Ring2][Ring1][Ring1][O][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Ring2][Ring2][Branch2][NH1][Ring2][Ring2][=N]
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)Cc1ccccc1)C
| 0.025
| 7.60206
|
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
| 0.697571
|
[C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2]
|
SEWYYGNVTRHQAECALNERGVEGDFLIRDSESSPSDFSVSLKASGKNKHFKVQLVDNVYCIGQRRFHTMDELVEHYKKAPIFTSEHGEKLYLVRALQ
|
CC[C@@H]([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)C)C(C)C)CCC(=O)O)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)C)C
| 0.37
| 6.431798
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)C(C)C
| -0.051919
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C]
|
DIVMTQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIFWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQSYNLRTFGRGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
C/C=C/O[C@@]1(C[C@@H](O[C@@]2(CC[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O
| 0.03
| 7.522879
|
C/C=C/O[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)CC[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1
| 0.64686
|
[C][/C][=C][/O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][N][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=N]
|
SAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPVMAEKMGLRGGVGLAAPQLDISKRIIAVLVPNAYDLEAIMYNPKIVSHSVQDAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHINGIMFYDRINEKDPFAVKDGLLIL
|
O=CN(C[C@H](C(=O)NNc1nc(C)nc(c1F)N1CC[N@@H+]2[C@@H](C1)COCC2)CC1CCCC1)O
| 0.003
| 8.522879
|
Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[N@H+]3CCOC[C@@H]3C2)n1
| 1.287307
|
[C][C][=N][C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][N][Branch1][C][O][C][=O][=C][Branch1][C][F][C][Branch1][#C][N][C][C][N@H1+1][C][C][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][P]
|
QEPATAEIKPNKKILIELKVEKKPMGVIVCGGKNNHVTTGCVITHVYPEGQVAADKRLKIFDHICDINGTPIHVGSMTTLKVHQLFHTTYEKAVTLTVFRADPPELEKFNVDLMKKAGKELGLSLSPNEIGCTIADLIQGQYPEIDSKLQRGDIITKFNGDALEGLPFQVCYALFKGANGKVSMEVTRPKPTLRTEAP
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccc(cc1)O)CCC(=O)N)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H]([NH3+])C)C
| 1.2
| 5.920819
|
CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(=O)O)C(C)C
| -0.379174
|
[C][C][Branch1][C][C][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
TLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
|
O=C1N/C(=C\C2=CN=C3C2=CCC(=C3C)Cl)/C(=O)N1Cc1ccc(c(c1)F)F
| 0.033
| 7.481486
|
CC1=C(Cl)CC=C2C(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)=CN=C21
| 0.62035
|
[C][C][=C][Branch1][C][Cl][C][C][=C][C][Branch2][Ring1][=C][/C][=C][\N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C][=O][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD
|
Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1
| 0.16
| 6.79588
|
Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
| 0.181256
|
[F][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
|
DSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)NC(=O)NCCCCNC(=N)N
| 0.011
| 7.958607
|
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)NCCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| 0.925921
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
|
ARISLFAVVVEDMAKSMEFYRKMGVEIPAEADSAPHTEAVLDGGIRLAWDTVETVRSYDPEWQAPTGGHRFAIAFEFPDTASVDKKYAELVDAGYEGHLKPWNAVWGQRYAIVKDPDGNVVDLFAPLP
|
NC(=O)OCC1=C2[C@@H](O)[C@H](C=[N+]2c2c1c(O)c(N)c(c2O)C)[NH3+]
| 6.3
| 5.200659
|
Cc1c(N)c(O)c2c(c1O)[N+]1=C[C@H]([NH3+])[C@H](O)C1=C2COC(N)=O
| -0.840398
|
[C][C][=C][Branch1][C][N][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][N+1][=C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][C][O][C][Branch1][C][N][=O]
|
TELELLRQKADELNLQILKLINERGNVVKEIGKAKEQGVNRFDPVRERTMLNNIIENNDGPFENSTIQHIFKEIFKAGLELQEE
|
O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)CCc1ccc(c(c1)O)O
| 480
| 3.318759
|
O=C(CCc1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
| -2.045656
|
[O][=C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
|
FKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQAADLEDNWETLNDNLKVIEKAVKDALTKMRAAALDAQKATMKDFRHGFDILQLKTTRNAYIQKYLQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVNSGINPLVYTLFNKIYRRAFSNYLRCNY
|
Fc1ccc(cc1)C(=C1CC[NH+](CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F
| 0.00016
| 9.79588
|
Cc1nc2sccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 2.102597
|
[C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][C][NH1+1][C][C][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]
|
SGLVPRGSHMTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNAATETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKARVL
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)[NH3+])Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O
| 1
| 6
|
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
| -0.328463
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][=N][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][C][/C][=C][\C][C][C][C@@][Branch1][C][C][Branch2][#Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Ring2][#Branch1][S][=O][C@@H1][Branch1][C][C][O]
|
MHGRLKVQAEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C)c(cc1C)O
| 1.4
| 5.853872
|
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C)c1O2
| -0.42205
|
[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][O][Ring1][P]
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
| 50
| 4.30103
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
| -1.416563
|
[O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
|
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT
|
OC[C@H]1O[C@H](Oc2ccc(cc2C)c2cc(cc(c2)C(=O)NC)C(=O)NC)[C@H]([C@H]([C@@H]1O)O)O
| 0.12
| 6.920819
|
CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
| 0.261273
|
[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N]
|
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL
|
COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OCCc1ccccc1
| 0.096
| 7.017729
|
COc1ccc(OCCc2ccccc2)cc1Cc1cnc2nc(N)nc(N)c2c1C
| 0.323338
|
[C][O][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C]
|
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTAAEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR
|
CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)cc(cc2)C(=N)N
| 0.041
| 7.387216
|
CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
| 0.559975
|
[C][C][=Branch1][C][=N][N][C][C][C@H1][Branch2][Ring2][=N][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=C]
|
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG
|
C[C@H]([C@H](c1ccc(cc1)O)O)C[N@@H+]1CC[C@H](CC1)Cc1ccccc1
| 0.06
| 7.221849
|
C[C@@H](C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
| 0.454066
|
[C][C@@H1][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
|
DVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTA
|
CCC(=O)Nc1ccc2c(c1)n([C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1nc3CC=NC(=O)c3cc1c1ccccc1)c(=O)n2C
| 0.0107
| 7.970616
|
CCC(=O)Nc1ccc2c(c1)n(C1CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC1)c(=O)n2C
| 0.933612
|
[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Branch1][Branch1][C][C][C][NH1+1][Branch2][Ring2][=Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring2][Branch1][C]
|
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
|
NC(=O)Cc1c(C)n(c2c1cc(OCCCC(=O)O)cc2)Cc1ccccc1
| 0.152
| 6.818156
|
Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
| 0.195523
|
[C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
|
O=C1N(CCc2c1n(nn2)Cc1ccc2c(c1)cccn2)c1ccccc1
| 0.612
| 6.213249
|
O=C1c2c(nnn2Cc2ccc3ncccc3c2)CCN1c1ccccc1
| -0.191889
|
[O][=C][C][=C][Branch2][Ring1][Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
|
Cc1nnc(o1)c1ccc2c(c1)c(co2)c1ccc(cc1)[S@@H](O)C
| 0.034
| 7.468521
|
Cc1nnc(-c2ccc3occ(-c4ccc([S@H](C)O)cc4)c3c2)o1
| 0.612047
|
[C][C][=N][N][=C][Branch2][Ring1][S][C][=C][C][=C][O][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][S@H1][Branch1][C][C][O][C][=C][Ring1][=Branch2][C][Ring1][=C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1]
|
NRQASEFIPAQGVDEKTLADAAQLASLADETPEGRSIVILAKQRFNLRERDVQSLHATFVPFTAQSRMSGINIDNRMIRKGSVDAIRRHVEANGGHFPTDVDQKVDQVARQGATPLVVVEGSRVLGVIALKDIVKG
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 1,400
| 2.853872
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.343391
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][N][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
|
RARVVCYFSNWAVYRPGVGRYGIEDIPVDMCTHIIYSFIGVTEDTQQVLIIDPELDVDKNGFKNFTSLRSKHPGVKFTVAVGGWAEGGSKYSKMVAAKSTRMAFVRSVVDFLNKYNFDGLDLDWEYPGAADRGGSFSDKDKFLYLVQELRRAFIREGKGWELTAAVPLANFRLMEGYHVPELCQELDAIHVMSYDLRGNWAGFADVHSPLYKRPHDQWAYEKLNVNDGLQLWEDKGCPTNKLVVGIPFYGRSFTLSSGNNNYNLGTYINKEAGGGDPAPYTNATGFWAYYEICTEVDTADSKWTKKWDEHGKCPYAYKGTQWVGYEDPRSVEIKMNWIKEKGYLGAMTWAIDMDDFQGLCGEKNILIKLLHKHMSAYTVPPPR
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O[C@@H]2[C@@H](CO)OC(=O)[C@@H]([C@H]2O)[NH3+])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+]
| 5.9
| 5.229148
|
[NH3+][C@H]1C(=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2[NH3+])[C@@H]1O
| -0.822153
|
[NH3+1][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][NH3+1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][NH3+1][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][NH3+1][C@@H1][Ring2][Branch1][=Branch1][O]
|
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESK
|
SC[C@H](C(=O)N1CCC[C@@H]1C(=O)O)C
| 7.2
| 5.142668
|
C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
| -0.877539
|
[C][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
MKKLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPGEWMSLVGLNADDFPPANEPVIAKLKRL
|
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
| 0.052
| 7.283997
|
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
| 0.493869
|
[N][C][=N][C][=C][Branch2][Ring1][#C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1]
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N=C1COC[C@@](N1)(C)c1cccc(c1)Nc1cccc2c1ncc(c2)Cl
| 0.25
| 6.60206
|
C[C@@]1(c2cccc(Nc3cccc4cc(Cl)cnc34)c2)COCC(=N)N1
| 0.057124
|
[C][C@@][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C][O][C][C][=Branch1][C][=N][N][Ring2][Ring1][=Branch2]
|
ELVMTQTPATLSVTPGDSVSLSCRASQSVSNKLHWYQQKSHESPRLLIKFASQSIPGIPSRFSGSGSGSDFTLSINSVETEDFGIYFCHQTHGRPLTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O[P@@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)O)NC(=O)C(Cl)Cl
| 0.3
| 6.522879
|
O=C(N[C@H](CO)[C@H](O[P@](=O)(O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 0.006413
|
[O][=C][Branch2][Branch1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][P][O][P@][=Branch1][C][=O][Branch1][C][O][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl]
|
IKPYRDRFPSHARLPRAGLPRAEILAEIAAMGAAESPAWRDGYASGAVYHGDEHHIAFLNEVYALQSQSNPLHPDLWPSTAKFEAEVVAMTAHMLGGDAAGGTVCGTVTSGGTESLLLAMKTYRDWARATKGITAPEAVVPVSAHAAFDKAAQYFGIKLVRTPLDADYRADVAAMREAITPNTVVVAGSAPGFPHGVVDPIPEIAALAAEHGIGCHVDACLGGFILPWAERLGYPVPPFDFRLEGVTSVSADTHKYGYGAKGTSVILYRRPDLLHYQYFIAADWPGGIYASPTFAGSRPGALSATAWAAMLSLGEEGYLDATRRILQAADRLKAGVRAIPSLKILGDPLWVIAVASDELNIYQVMEEMAGRGWRLNGLHRPPAFHVALTLRHTEPGVVDRFLADLQDAVAQVRAHPEKATGMAPVYGMAAAAPPELVRQVSTGFIDLLYEV
|
COc1cc(C)c(cc1C)C[NH2+]C[C@H](c1ccccc1)NC(=O)c1noc(c1)C
| 0.17
| 6.769551
|
COc1cc(C)c(C[NH2+]C[C@@H](NC(=O)c2cc(C)on2)c2ccccc2)cc1C
| 0.164394
|
[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][NH2+1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C]
|
VYELQVQKSVTVQEGLCVLVPCSFSYPWRSWYSSPPLYVYWFRDGEIPYYAEVVATNNPDRRVKPETQGRFRLLGDVQKKNCSLSIGDARMEDTGSYFFRVERGRDVKYSYQQNKLNLEVTALIEKPDIHFLEPLESGRPTRLSCSLPGSCEAGPPLTFSWTGNALSPLDPETTRSSELTLTPRPEDHGTNLTCQMKRQTTERTVQLNVS
|
OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 8,700
| 2.060481
|
CC(=O)N[C@@H]1[C@@H](O)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -2.851516
|
[C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
|
NWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
[NH3+]CCCC[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(=O)O)C(C)C)CCCC[NH3+])C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[NH3+])CCCC[NH3+]
| 0.5882
| 6.230475
|
CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)O
| -0.180856
|
[C][C][Branch1][C][C][C@H1][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF
|
C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2
| 29
| 4.537602
|
C[C@@H](Cc1ccc2c(c1)OCO2)[C@H](C)Cc1ccc2c(c1)OCO2
| -1.265051
|
[C][C@@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
|
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
Nc1nc2CCSCc2c(n1)C
| 15
| 4.823909
|
Cc1nc(N)nc2c1CSCC2
| -1.081687
|
[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][S][C][C][Ring1][=Branch1]
|
PNIINFDTSLPTSHTYLGADMEEFHGRTLHDDDSCQVIPVLPQVMMILIPGQTLPLQLFHPQEVSMVRNLIQKDRTFAVLAYSNVQEREAQFGTTAEIYAYREEQDFGIEIVKVKAIGRQRFKVLELRTQSDGIQQAKVQILPECVLPSTMSAVQLESLNKCQIFPCSYKWWQKYQKRKFHCANLTSWPRWLYSLYDAETLMDRIKKQLREWDENLKDDSLPSNPIDFSYRVAACLPIDDVLRIQLLKIGSAIQRLRCELDIMNKCTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKACNLNLIGRPSTEHSWFPGYAWTVAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPTIP
|
O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C
| 1.8
| 5.744727
|
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
| -0.491952
|
[C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C@@H1][Branch2][Branch1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Branch1][Branch2]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCC[C@@H](C(=O)O)[NH2+]C[C@H]([C@@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)O
| 72
| 4.142668
|
CCC[C@H]([NH2+]C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)CC)C(=O)O
| -1.517986
|
[C][C][C][C@H1][Branch2][Branch1][=C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
|
TLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQR
|
CCCCC(=O)NO
| 113
| 3.946922
|
CCCCC(=O)NO
| -1.643351
|
[C][C][C][C][C][=Branch1][C][=O][N][O]
|
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQM
|
CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2c1cc(s2)C(C(F)(F)F)(F)F
| 0.674
| 6.17134
|
CC1(C)CN=C(N2CCN(c3ncnc4sc(C(F)(F)C(F)(F)F)cc34)CC2)S1
| -0.218729
|
[C][C][Branch1][C][C][C][N][=C][Branch2][Ring2][O][N][C][C][N][Branch2][Ring1][#C][C][=N][C][=N][C][S][C][Branch1][S][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][S][=Ring1][N][C][C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][N]
|
RRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATHLADTMIGKAVEHMFETDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSLVGKQVEYAGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLVKTSAENLYFQ
|
O=C(N1CC[C@H](CC1)CC[NH+]1CCCC1)Cn1nnc(c1)CCOc1ccc2c(c1)C[N@@H+](C2)CCCOc1cc2NC(=N)C(c2cc1OCC1CC1)(C)C
| 0.0099
| 8.004365
|
CC1(C)C(=N)Nc2cc(OCCC[N@@H+]3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CC[NH+]7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
| 0.955226
|
[C][C][Branch1][C][C][C][=Branch1][C][=N][N][C][=C][C][Branch2][Branch1][=N][O][C][C][C][N@@H1+1][C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][C][C][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][N][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][C][Ring2][Ring1][P][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring2][S][Ring2][Branch1][Branch1]
|
PKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPDVLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAETLKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETESLALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADIAKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAA
|
OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
| 4
| 5.39794
|
O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
| -0.714051
|
[O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK
|
[NH3+]CCCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)C)Cn2cc(-c3cc(-c4cn(C[C@]5(N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC1=NC=NC1)O5)C(=O)NCC(=O)NCC(=O)N)nn4)cc(c3)C(=O)O)nn2)Cc1ccccc1
| 0.42
| 6.376751
|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)Cn2cc(nn2)-c2cc(C(=O)O)cc(c2)-c2cn(nn2)C[C@]2(C(=O)NCC(=O)NCC(N)=O)ON2C(=O)[C@H](CC2=NC=NC2)NC1=O
| -0.087174
|
[C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][=C][N][Branch1][Branch1][N][=N][Ring1][Branch1][C][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][O][N][Ring1][=C][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][Ring2][=Branch2][C][=O]
|
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHSAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
| 153
| 3.815309
|
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
| -1.727642
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring2]
|
GEVVLLDFAAAGGWLTHPYGKGWDLMQNIMNDMPIYMYSVCNVMSGDQDNWLRTNWVYRGEAERIFIELKFTVRDCNSFPGGASSCKETFNLYYAESDLDYGTNFQKRLFTKIDTIAPDEITVSSDFEARHVKLNVEERSVGPLTRKGFYLAFQDIGACVALLSVRVYYKKAHHHHHH
|
[NH3+]CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CO)CC(=O)O)Cc1ccc(cc1)O)C)CC(C)C)CC1=CN=C2[C@@H]1C=CC=C2
| 0.41
| 6.387216
|
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)CC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
| -0.080472
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
|
O=C1N(Cc2c1c(ccc2)C(=O)O)c1ccc(c(c1)F)O
| 7.7
| 5.113509
|
O=C(O)c1cccc2c1C(=O)N(c1ccc(O)c(F)c1)C2
| -0.896213
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C]
|
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQ
|
C[NH+]1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1cnc(c(c1)C(=O)Nc1cnccc1C[NH+]1CCCC1)N
| 0.00022
| 9.657577
|
C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4C[NH+]4CCCC4)c3)cc2)CC1
| 2.014021
|
[C][NH1+1][C][C][N][Branch2][Branch1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Branch1]
|
MKFTVEREHLLKPLQQVSGPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMR
|
CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CC(C)C)C)C
| 1.6
| 5.79588
|
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.459191
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
O=CN1C[C@@H](CC[C@H]1C(=O)NNC(=O)C)[NH2+]OS(=O)(=O)O
| 0.034
| 7.468521
|
CC(=O)NNC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O
| 0.612047
|
[C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][O][NH2+1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][N][Ring1][N][C][=O]
|
MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVL
|
O=C1C=CC2=C(C1)[C@H]1C(=N2)C=C(C2=C1C(=O)NC2=O)c1ccccc1
| 0.097
| 7.013228
|
O=C1C=CC2=C(C1)[C@H]1C(=N2)C=C(c2ccccc2)C2=C1C(=O)NC2=O
| 0.320456
|
[O][=C][C][=C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O]
|
EKKKIEYLDKTYEVTVPTDKIAITGSVESMEDAKLLDVHPQGAISFSGKFPDMFKDITDKAEPTGEKMEPNIEKILEMKPDVILASTKFPEKTLQKISTAGTTIPVSHISSNWKENMMLLAQLTGKEKKAKKIIADYEQDLKETKTKINDKAKDSKALVIRIRQGNIYIYPEQVYFNSTLYGDLGLKAPNEVKAAKAQELISLEKLSEMNPDHIFVQFSDDENADKPDALKDLEKNPIWKSLKAVKEDHVYVNSVDPLAQGGTAWSKVRFLKAAAEKLTQNKL
|
O=C(c1cccc(c1O)O)NCc1cc(CNC(=O)c2cccc(c2O)O)cc(c1)CNC(=O)c1cccc(c1O)O
| 1.03
| 5.987163
|
O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
| -0.336685
|
[O][=C][Branch2][Branch1][=Branch1][N][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
|
GIIMENVTAFWEEGFGELLEKVSFSHLCLVGNPVLKNINLNIEKGEMLAITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIKENIIFGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRARISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVTSKMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFTEERRSSILTETLRRFS
|
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
| 149
| 3.826814
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.720274
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
|
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSGPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMKK
|
OC[C@H](Cn1c(C#N)cc2c1ccc(c2)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F)O
| 0.037
| 7.431798
|
N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@H](O)CO
| 0.588528
|
[N][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][S][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][=C][=Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][N][N][Ring2][Ring1][#C][C][C@H1][Branch1][C][O][C][O]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
CC(c1cnn2c1nc(N[C@@H]1CC[C@H](CC1)[NH3+])cc2Nc1ccc(cc1)S(=O)(=O)N(C)C)C
| 0.059
| 7.229148
|
CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@H]([NH3+])CC3)nc12
| 0.458741
|
[C][C][Branch1][C][C][C][C][=N][N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][=N][N][C@H1][C][C][C@H1][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=N][C][=Ring2][Ring1][=C][Ring2][Ring1][O]
|
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEI
|
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(C)C)[NH3+])CC1CCCCC1)C
| 0.35
| 6.455932
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
| -0.036463
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O]
|
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
|
O=C(CC(=O)C(=O)O)NCCCc1cccc(c1)Oc1ccccc1
| 1.6
| 5.79588
|
O=C(CC(=O)C(=O)O)NCCCc1cccc(Oc2ccccc2)c1
| -0.459191
|
[O][=C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][N][C][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
|
GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFELDDLPKEKLKELIFEETARFQPG
|
OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnc(c1)C#CCCNC(=O)O[C@@H]1CCCC=CCC1)c1ccc(c(c1)F)Cl
| 0.008
| 8.09691
|
O=C(NCCC#Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1)O[C@H]1CCC=CCCC1
| 1.014497
|
[O][=C][Branch2][Branch1][P][N][C][C][C][#C][C][=C][C][Branch2][Ring2][S][N][C][=N][C][=C][C][Branch2][Ring2][Ring1][C][C][=C][N][Branch2][Ring1][Ring2][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][=C][C][=N][Ring2][Ring1][#C][O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2]
|
GNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA
|
OC[N@@H+]([C@H](C(=O)O)CCCN1C(=O)N[C@]2(C1=O)O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)O
| 0.043
| 7.366532
|
O=C(O)[C@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O)[N@@H+](O)CO
| 0.546728
|
[O][=C][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][C][C][C][N][C][=Branch1][C][=O][N][C@@][Branch2][Ring1][#Branch1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][Ring2][Ring1][C][=O][N@@H1+1][Branch1][C][O][C][O]
|
QIPASEQETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
Cc1cccc(c1)c1nc(c(n1c1cc(Cl)ccc1C)c1cccc(c1)Cl)C(=O)O
| 0.008
| 8.09691
|
Cc1cccc(-c2nc(C(=O)O)c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1
| 1.014497
|
[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCC[N@H+]1CCC[C@]21CCN(C2=O)[C@H](C(=O)N[C@H]([C@@H](C[NH2+]Cc1cccc(c1)C(C)C)O)Cc1ccccc1)C
| 0.055
| 7.259637
|
CCC[N@H+]1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O
| 0.478268
|
[C][C][C][N@H1+1][C][C][C][C@@][Ring1][Branch1][C][C][N][Branch2][Ring2][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][S][=O]
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
|
OC(=O)C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(s1)C(=N)N)CC1CCCCC1
| 0.00098
| 9.008774
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)s1
| 1.598497
|
[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O][S][Ring2][Ring1][=N]
|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
|
O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1
| 0.028
| 7.552842
|
N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
| 0.66605
|
[N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
|
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)N(=O)=O
| 0.033
| 7.481486
|
CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
| 0.62035
|
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Ring1][#C][C]
|
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKESPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFDMDDVVDADEYLI
|
OC[C@@H](Nc1nc(Nc2nccc(c2)NC(=O)c2c(Cl)cccc2Cl)cc(n1)C)C
| 0.022
| 7.657577
|
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1
| 0.733127
|
[C][C][=C][C][Branch2][Ring1][=C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][P][=N][C][Branch1][Branch2][N][C@@H1][Branch1][C][C][C][O][=N][Ring2][Ring1][=N]
|
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKD
|
Cc1ccc(cc1)N/C=C/1\C(=O)CCc2c1oc1c2cc(c(c1Cl)Cl)O
| 0.015
| 7.823909
|
Cc1ccc(N/C=C2\C(=O)CCc3c2oc2c(Cl)c(Cl)c(O)cc32)cc1
| 0.839654
|
[C][C][=C][C][=C][Branch2][Ring2][C][N][/C][=C][\C][=Branch1][C][=O][C][C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)n1ccn(c1=O)Cc1cccc(n1)C(O)(C)C)O
| 0.000014
| 10.853872
|
COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](n1ccn(Cc2cccc(C(C)(C)O)n2)c1=O)C(C)(C)C)C(C)(C)C
| 2.780185
|
[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][=N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=N][Ring1][#Branch2][C][Ring1][S][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLE
|
CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1
| 0.013
| 7.886057
|
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
| 0.879456
|
[C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SPWFGMDIGGTLVKLSYFEPIEQEEVESLKSIRKYLTSNVAYRDVHLELKDLTLFNLHFIRFPTQDLPTFIQMGGGAYKFEKLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLPN
|
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
| 0.5
| 6.30103
|
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
| -0.135669
|
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
GNGRFLTLKPLPDSIIQESLEIQQGVNPFFIGRSEDCNCKIEDNRLSRVHCFIFKKRHAVGKSMYESPAQGLDDIWYCHTGTNVSYLNNNRMIQGTKFLLQDGDEIKIIWDKNNKFVIGFKVEINDTTGLFNEGLGMLQEQRVVLKQTAEEKDLVKKL
|
CC[C@@H]([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(=O)O)CC(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)C
| 100
| 4
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
| -1.609357
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
KGKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGK
|
NC(=O)c1cc2c(s1)c(ncn2)N1CCC(CC1)CCNS(=O)(=O)C
| 0.0072
| 8.142668
|
CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
| 1.043802
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Ring1][N][=Ring1][Branch2][C][C][Ring2][Ring1][C]
|
KNIQVVVRCRPFNHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTLVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
|
CON(C(=O)N1[NH2+][C@@H](S[C@@]1(CCC[NH3+])c1ccccc1)c1cc(F)ccc1F)C
| 0.000456
| 9.34075
|
CON(C)C(=O)N1[NH2+][C@H](c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1
| 1.81111
|
[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][NH2+1][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][C@@][Ring1][=N][Branch1][Branch1][C][C][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKIDSVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKSLVGNQSSFFILSDEQTKGRGRFNRHKGQGLWMSVVLRPNVAFSMISKFNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDGIEAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQEIEKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYDGYLIVRDEAGESHRLISADIDF
|
O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCc1nnn(c1)Cc1cccc(c1)F
| 0.28
| 6.552842
|
O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4cccc(F)c4)nn3)SC[C@@H]2N1
| 0.025603
|
[O][=C][N][C@@H1][C@H1][Branch2][Ring1][O][C][C][C][C][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][=N][S][C][C@@H1][Ring2][Ring1][#Branch1][N][Ring2][Ring1][#Branch2]
|
TFDPTELPELLKLYYRRLFPYSQYYRWLNYGGVIKNYFQHREFSFTLKDDIYIRYQSFNNQSDLEKEMQKMNPYKIDIGAVYSHRPNQHNTVKLGAFQAQEKELVFDIDMTDYDDVRRCCSSADICPKCWTLMTMAIRIIDRALKEDFGFKHRLWVYSGRRGVHCWVCDESVRKLSSAVRSGIVEYLSLVKGGQDVKKKVHLSEKIHPFIRKSINIIKKYFEEYALVNQDILENKESWDKILALVPETIHDELQQSFQKSHNSLQRWEHLKKVASRYQNNIKNDKYGPWLEWEIMLQYCFPRLDINVSKGINHLLKSPFSVHPKTGRISVPIDLQKVDQFDPFTVPTISFICRELDADYKKTSLAPYVKVFEHFLENLDKSR
|
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
| 0.41
| 6.387216
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.080472
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
|
GSHSMRYFHTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRETQISKTNTQTYREDLRTLLRYYNQSEAGSHTIQRMSGCDVGPDGRLLRGYNQFAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQDRAYLEGTCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCC(=O)O)CC(=O)O)CC(C)C)CCCNC(=N)N)CC(C)C
| 133
| 3.876148
|
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
| -1.688677
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNIEGFKRLDCQSAMFNDYNFVFTSFAKK
|
C=Cc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[N@H+](CCCCO[NH3+])C)ncnc2N
| 0.015
| 7.823909
|
C=Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCCCO[NH3+])[C@@H](O)[C@H]1O
| 0.839654
|
[C][=C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C@@H1][O][C@H1][Branch1][N][C][N@@H1+1][Branch1][C][C][C][C][C][C][O][NH3+1][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
|
O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCc1ccc(cn1)[C@@H](O)C
| 2.1
| 5.677781
|
C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
| -0.534827
|
[C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C@@H1][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1]
|
CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNR
|
OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1cncn1CCCCCCCCc1ccccc1)NC(=O)C
| 4.42
| 5.354578
|
CC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
| -0.741822
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
|
N#Cc1ccc(cc1)[C@H]1NC(=O)N(C2=C1C(=O)N[N@H+](C2)C)c1cccc(c1)C(F)(F)F
| 0.028
| 7.552842
|
C[N@H+]1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
| 0.66605
|
[C][N@H1+1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
|
SVYPKALRDEYIMSKTLGSGACGEVKLAFERKTCKKVAIKIISKLNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALP
|
O=C([C@H]1C=c2c(=N1)c(ccc2)N(=O)=O)Nc1ccc2c(c1)cccc2/N=N/C(=N)N
| 0.00017
| 9.769551
|
N=C(N)/N=N/c1cccc2cc(NC(=O)[C@H]3C=c4cccc([N+](=O)[O-])c4=N3)ccc12
| 2.085735
|
[N][=C][Branch1][C][N][/N][=N][/C][=C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=N][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
|
GSSGSSGGPDLQPKRDHVLHVTFPKEWKTSDLYQLFSAFGNIQISWIDDTSAFVSLSQPEQVQIAVNTSKYAESYRIQTYAEYVGKKQKGKQVKSGPSSG
|
N=C1NC(=O)[C@@H]2C(=N1)N(C[N@@H+]2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O)O)O)O
| 45
| 4.346787
|
C[N@H+]1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=N)[nH]c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C2=NC(=N)NC(=O)[C@H]21
| -1.387258
|
[C][N@H1+1][C][N][Branch2][=Branch1][N][C@@H1][O][C@H1][Branch2][Branch1][=N][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O][C][=N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C@H1][Ring1][Branch2][Ring2][Branch1][Ring1]
|
IENCVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
|
O=C(c1ccc(cc1)C(C)(C)C)Nc1cc(nn1c1ccccc1)c1ccccc1
| 0.0683
| 7.165579
|
CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
| 0.418029
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2]
|
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
|
C1CC[C@@H]2[C@@H](C1)[NH2+][Pt][NH2+]2
| 1,510
| 2.821023
|
C1CC[C@H]2[NH2+][Pt][NH2+][C@@H]2C1
| -2.364429
|
[C][C][C][C@H1][NH2+1][Pt][NH2+1][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]
|
MPFVNKQFNYKDPVNGVDIAYIKIPNQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)Cc1ccccc1)(C)C)C
| 0.6381
| 6.195111
|
CSCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
| -0.203505
|
[C][S][C][C][C@H1][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O]
|
DASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
|
OC[C@H]([C@H]([C@@H](Cn1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O
| 2.88
| 5.540608
|
O=c1[nH]c(=O)c2[nH]c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2[nH]1
| -0.62268
|
[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring1][#C][NH1][Ring2][Ring1][Ring2]
|
QDQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPTNDLCYPGSFNDYEELKYLLSRINHFEKIQIIPKSSWSDHEASSGVSSACPYLGSPSFFRNVVWLIKKNSAYPTIKKSYNNTNQEDLLVLWGIHHPNDAAEQTRLYQNPTTYISIGTSTLNQRLVPKIATRSKVNGLSSRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSAIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS
|
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 372
| 3.429457
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -1.97476
|
[C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C][C@][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
|
AVSESQLKKMVSKYKYRDLTVRETVNVITLYKDLKPVLDSYGTGSRELMNLTGTIPVPYRGNTYNIPICLWLLDTYPYNPPICFVKPTSSMTIKTGKHVDANGKIYLPYLHEWKHPQSDLLGLIQVMIVVFGDEPPVFSRP
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)C(C)C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCC[NH2+]1
| 290
| 3.537602
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)C(C)C)C(=O)O
| -1.905498
|
[C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
|
HSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRTKRVITTFRTGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKS
|
Cc1ccc(cc1)[C@@H]1[C@H](NC(=O)c2cccc(c2)C)[C@H](O)Nc2c1c(C)nn2c1ccccc1
| 5.1
| 5.29243
|
Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N[C@@H](O)[C@H]2NC(=O)c2cccc(C)c2)cc1
| -0.781624
|
[C][C][=C][C][=C][Branch2][Ring2][=C][C@H1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C@@H1][Branch1][C][O][C@H1][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P]
|
VGRKFRIGRKIGDIYHGTNLISGEEVAIRLESIRSRHPQLDYESRVYRYLSGGVGIPFIRWFGREGEYNAMVIDLLGPSLEDLFNYCHRRFSFKTVIMLALQMFCRIQYIHGRSFIHRDIKPDNFLMGVGRRGSTVHVIDFGLSKKYRDFNTHRHIPYRENKSLTGTARYASVNTHLGIEQSRRDDLESLGYVLIYFCKGSLPWQGLKATTKKQKYDRIMEKKLNVSVETLCSGLPLEFQEYMAYCKNLKFDEKPDYLFLARLFKDLSIKLEYHNDHLFDWTMLRYTKAMTFNKIKLLAMKKFPTHFHYYKNEDKHNPSPEEIKQQTILN
|
[NH3+]CCNS(=O)(=O)c1ccc(c2c1cncc2)Cl
| 37
| 4.431798
|
[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12
| -1.332813
|
[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1]
|
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