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
|
|---|---|---|---|---|---|---|
YQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQ
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)N)CC(C)C)CC(=O)O
| 0.0014
| 8.853872
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
| 1.499291
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O]
|
SSQQVWKLVIITEEILLKKVSKIIKEAGASGYTVLAAAGEGSAYSNIKFEVLTASRELADQIQDKVVAKYFDDYSCITYISTVEALRAHKF
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 447
| 3.349692
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.025845
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][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]
|
KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKLSL
|
Brc1c(Br)c(Br)c(c2c1[nH]c(=O)[nH]2)Br
| 0.27
| 6.568636
|
O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
| 0.035718
|
[O][=C][NH1][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][NH1][Ring1][=N]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1
| 2.265
| 5.644932
|
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)O
| -0.555865
|
[C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][S][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Ring2][Ring1][O][C][=Branch1][C][=O][O]
|
FGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ
|
O=N(=O)c1cccc(c1)n1c(=O)n(Cc2ccncc2)c(=O)c2c1nccc2
| 0.00091
| 9.040959
|
O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
| 1.61911
|
[O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
|
DSSRRQYQEKYKQVEQYMSFHKLPADFRQKIHDYYEHRYQGKMFDEDSILGELNGPLREEIVNFNRKLVASMPLFANADPNFVTAMLTKLKFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKEMKLSDGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVAIDRLDRIGKKNSIL
|
NC1=CCN(C(=O)N1)[C@@H]1O[C@H]2[C@H]([C@H]1O)O[P@](=O)(OC2)O
| 20.23
| 4.694004
|
NC1=CCN([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)C(=O)N1
| -1.164884
|
[N][C][=C][C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1]
|
PLKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDRKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANI
|
CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c1ccc2c(c1)nc1c(c2)CC[C@H](C1)C[NH3+]
| 0.067
| 7.173925
|
CCCOC(=O)N1CCN(C(=O)c2ccc3cc4c(nc3c2)C[C@H](C[NH3+])CC4)[C@@H](C)C1
| 0.423374
|
[C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C@H1][Branch1][Ring1][C][NH3+1][C][C][Ring1][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch2]
|
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
CCNC(=O)C1=C[C@@H]2C(=N1)N=CC=C2N1CCOC[C@@H]1C
| 0.0023
| 8.638272
|
CCNC(=O)C1=C[C@H]2C(N3CCOC[C@@H]3C)=CC=NC2=N1
| 1.36121
|
[C][C][N][C][=Branch1][C][=O][C][=C][C@H1][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][C][Ring1][=N][=N][Ring1][S]
|
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIDAKVKLIKQELDKYKNAVTELQLLMQSTPATNFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLTVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFI
|
OCCC[C@H]1CC[C@@H](C[C@@H]1[NH2+]CC1=Cc2c(CC1)nc(n2C[C@H]1[NH2+][C@@H](C)CC=C1O)NCCC[NH+]1CCOCC1)C
| 0.0087
| 8.060481
|
C[C@H]1CC[C@H](CCCO)[C@@H]([NH2+]CC2=Cc3c(nc(NCCC[NH+]4CCOCC4)n3C[C@H]3[NH2+][C@@H](C)CC=C3O)CC2)C1
| 0.991166
|
[C][C@H1][C][C][C@H1][Branch1][Branch1][C][C][C][O][C@@H1][Branch2][Ring2][#C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][P][N][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][Ring1][#C][C][C@H1][NH2+1][C@@H1][Branch1][C][C][C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][N][C][Ring2][Ring2][Branch2]
|
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRNTQIFKTNTQTYRESLRNLRGYYNQSEAGSHIIQRMYGCDLGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
OC(=O)C[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)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccccc1)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)[NH3+])C)CCC(=O)O)C
| 2.2
| 5.657577
|
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -0.547767
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][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][O]
|
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHD
|
OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
| 0.37
| 6.431798
|
O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)o1
| -0.051919
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][S]
|
PDIFNRDPRDHYDLLQRLGGGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISALARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGD
|
CC[NH+](CCNC(=O)[C@@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC
| 0.0064
| 8.19382
|
CC[NH+](CC)CCNC(=O)[C@@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C
| 1.076562
|
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C]
|
YPVLDWNDIKFQDVIGEGGQVLKARIKKDGLRMDAAIKRMKELEVLCKLGHHPNIINLLGACEHRGYLYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRNLAARNILVGENYVAKIADFGLSRGQEVYVKKTGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGIDCSA
|
Nc1ncnc2c1nc(s2)c1n(cnc1c1ccccc1)CC1CCCCC1
| 0.54
| 6.267606
|
Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12
| -0.157075
|
[N][C][=N][C][=N][C][S][C][Branch2][Ring1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1]
|
MELDPNALITAGALIGGGLIMGGGAIGAGIGDGIAGNALISGIARQPEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPGLQ
|
COc1ccc2c(n1)ccc(c2)Br
| 0.02
| 7.69897
|
COc1ccc2cc(Br)ccc2n1
| 0.759637
|
[C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][O]
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CCC(CN(S(=O)(=O)c1ccc(cc1)[C@@H](O)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC
| 0.00002
| 10.69897
|
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([C@H](C)O)cc1
| 2.680978
|
[C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][=C][Ring1][=Branch2]
|
VTITVDEYSSNPTQAFTHYNINQSRFQPPHVHMVDPIPYDTPKPAGHTRFVCISDTHSRTDGIQMPYGDILLHTGDFTELGLPSEVKKFNDWLGNLPYEYKIVIAGNHELTFDKEFMADLVRFPSVSKLKPEDFDNVQSLLTNSIYLQDSEVTVKGFRIYGAPWTPWFNGWGFNLPRGQSLLDKWNLIPEGTDILMTHGPPLGFRDWVPKELQRVGCVELLNTVQRRVRPKLHVFGGIHEGYGTMTDGYTTYINASTCTVSFQPTNPPIIFDLPNP
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)COP(=O)(O)O
| 0.067
| 7.173925
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| 0.423374
|
[N][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][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][NH1][Ring2][Ring1][#Branch1]
|
STVSILPTSLPQIHRANMLAQGSPAASKISPLVTKKSKTRWHFGIRSRSYPLDVMGEIYIALKNLGAEWAKPSEEDLWTIKLRWKYIPDLMKMVIQLFQIETNNYLVDFKFDGWESSTFSAYPFLHLTTKLIMELAVNS
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 55
| 4.259637
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.443073
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][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]
|
PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLSKPEVEYDCDAPKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDSEVANAGIKLENYFEELLKNLYP
|
Cn1cnc(c1)S(=O)(=O)Nc1cc2c(cc1Oc1cccc(c1)OC[C@@H]1COCC1)n(c(=O)n2C)C
| 0.1
| 7
|
Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OC[C@H]4CCOC4)c2)n(C)c(=O)n3C)c1
| 0.311984
|
[C][N][C][=N][C][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring1]
|
ALNPELVQAVQHVVIGPSSLIVHFNEVIFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVH
|
COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)c1cnc(n(c1=O)C)Cc1ccccc1
| 0.005
| 8.30103
|
COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1
| 1.145225
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][F][C][=C][N][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
|
GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVT
|
[NH3+]CCCC[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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C)CCC(=O)O)[C@H](O)C)COP(=O)(O)O)CC(=O)O)C(C)C)CCC(=O)O)[NH3+]
| 0.12
| 6.920819
|
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
| 0.261273
|
[C][C][Branch1][C][C][C][C@H1][Branch2][=Branch2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=C][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][NH3+1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]
|
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSK
|
N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N
| 0.0009
| 9.045757
|
Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
| 1.622183
|
[C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch2][Ring1][=N][O][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]
|
FDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGG
|
COc1ccc2-c3c(C4CCCCC4)c4c(n3C[C@@]3([C@H](c2c1)C3)C(=O)N1[C@@H]2CC[C@H]1C[N@@H+](C2)C)cc(cc4)C(=O)NS(=O)(=O)N(C)C
| 0.02
| 7.69897
|
COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CC[C@@H]1C[N@@H+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| 0.759637
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][C@][Ring1][Ring1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N@@H1+1][Branch1][C][C][C][Ring1][Branch2][C][N][C][Ring2][Ring1][Ring2][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][Ring2][Ring1][Branch2]
|
TLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
|
[NH3+]CCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH2+][C@H]([C@H](NC(=O)[C@H]([NH2+][C@@H]([C@@H](CC(=O)N)[NH3+])O)CC1=CN=C2C1=CC=CC2)Cc1ccc(cc1)O)O)C)CC(=O)N)CC(C)C)CCC(=O)O
| 0.219
| 6.659556
|
CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)[NH2+][C@@H](O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC1=CN=C2CC=CC=C12)[NH2+][C@H](O)[C@H]([NH3+])CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
| 0.093948
|
[C][C][Branch1][C][C][C][C@@H1][Branch2][#Branch2][=Branch2][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][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][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][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH2+1][C@@H1][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][C][C][=C][N][=C][C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
|
DRGVSTFSPEGRLFQVEYSLEAIKLGSTAIGIATKEGVVLGVEKRATSPLLESDSIEKIVEIDRHIGCAMSGLTADARSMIEHARTAAVTHNLYYDEDINVESLTQSVCDLALRFGELMSRPFGVALLIAGHDADDGYQLFHAEPSGTFYRYNAKAIGSGSEGAQAELLNEWHSSLTLKEAELLVLKILKQVMEEKLDENNAQLSCITKQDGFKIYDNEKTAELIKELKEKEAAE
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 0.014
| 7.853872
|
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| 0.858844
|
[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2]
|
KVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPD
|
O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C)C(=O)NCc1ccc(cc1)c1scnc1C
| 0.066
| 7.180456
|
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
| 0.427557
|
[C][C][N][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch2][#Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][C@@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Branch1][#C]
|
GAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL
|
Cc1cc(nc2c1cccc2)N1CC[NH2+]CC1
| 0.224
| 6.649752
|
Cc1cc(N2CC[NH2+]CC2)nc2ccccc12
| 0.087669
|
[C][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
|
PEFLGEEDIPREPRRIVIHRGSTGLGFNIVGTEDGEGIFISFILAGGPADLSGELRKGDQILSVNGVDLRNASAEQAAIALKNAGQTVTIIAQYKPEEYSRFEANSRVDSSGRIVTD
|
CCC[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)CO)Cc1ccccc1)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccc(cc1)O
| 0.5
| 6.30103
|
CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C
| -0.135669
|
[C][C][C][C@H1][Branch2][Ring2][Branch2][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][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][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][=O][O][C][Branch1][C][C][C]
|
FVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHST
|
N#Cc1ccc(cc1)N(Cc1cncn1C)CCN(S(=O)(=O)c1ccccc1C)CC1CCN(CC1)C(=O)OC(C)(C)C
| 4.05
| 5.392545
|
Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1
| -0.717506
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLCVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPPL
|
O=C(Nc1cc(nn1c1cccc(c1)C)C(C)(C)C)Nc1cccc(c1)Nc1ncnc2c1cc(N)cc2
| 0.074
| 7.130768
|
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
| 0.395734
|
[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1]
|
SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL
|
N=CCNC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)Cc1cc(Cl)cc(c1)Cl
| 0.08
| 7.09691
|
C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
| 0.37405
|
[C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=N]
|
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)Cc1ccc(cc1)O)CC(=O)N
| 3.5
| 5.455932
|
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC1=O
| -0.67691
|
[C][C][Branch1][C][C][C][C@@H1][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][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][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][N][=O][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][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Ring2][#Branch1][#Branch2][=O]
|
VQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGDGDLGKPIGAFAHWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CC1=CN=C2[C@H]1C=CC=C2)Cc1ccccc1)CC(=O)O)CC(=O)N)CC(C)C)Cc1ccc(cc1)O
| 0.041
| 7.387216
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H]([NH3+])CC(N)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 0.559975
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=N][=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][#C][C][C][=C][N][=C][C][=C][C][=C][C@@H1][Ring1][=Branch2][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][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Branch1][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][C][=C][C][=C][Ring1][=Branch1][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@@H1][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
|
PTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
|
O=C(Nc1ccc(cc1)OC[C@H]1OCC[N@H+](C1)C(C)(C)C)NC1CCCCC1
| 0.077
| 7.113509
|
CC(C)(C)[N@@H+]1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
| 0.384681
|
[C][C][Branch1][C][C][Branch1][C][C][N@@H1+1][C][C][O][C@H1][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch2]
|
EPAMEPETLEARINRATNPLNKELDWASINGFCEQLNEDFEGPPLATRLLAHKIQSPQEWEAIQALTVLETCMKSCGKRFHDEVGKFRFLNELIKVVSPKYLGSRTSEKVKNKILELLYSWTVGLPEEVKIAEAYQMLKKQGIVK
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O)COP(=O)(O)O)CC(C)C)CC(C)C
| 0.27
| 6.568636
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 0.035718
|
[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][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
N#Cc1cccc(c1)c1csc(c1)[C@]12NC(=N)N(C(=O)[C@@H]2CN(C1)c1ncc(cn1)F)C
| 0.004
| 8.39794
|
CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
| 1.20729
|
[C][N][C][=Branch1][C][=N][N][C@@][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C@H1][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C][=O]
|
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
|
Fc1cc(C(=O)N)c2c(c1)[nH]c(n2)c1cc2c(o1)C[NH2+]CC2
| 0.18
| 6.744727
|
NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)C[NH2+]CC4)nc12
| 0.148495
|
[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][Branch1][S][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][NH2+1][C][C][Ring1][#Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][=C]
|
HTLQLAIGDEPTEGFDPMLGWSHGSYLLLHSPLLKQNEDFSWDSLLLSQYQPSDDGKTWLLTLKPDLKFSDGSPLTAKDVAFTYNNAAASGGKVDMGNFLSAEVIDPLNVRIHLKAPQSTFVNVLGSLGIVSADKYNAKTYAQKPIGAGPYRLVSFQPGQQMIVEANPYYAGNKNDFDKLIFVFLDEDSAFAAAQSGQLGVVRIPPSMAVGSVNNMKLWVRPSVENRGIVFPTTPAGKKDAHGYPIGNDVTADVAIRRAINYAINRQLLADQIMEGHAIPAYTGVQGLPWNNPDSAIKDGDIDKAKQILEQAGWQLNSQGTREKNGLPAKITLWYTSGDTTRRDLAQALRSMLKPIGIDVDLKSGSWETVERNMHANPTLFGWGSLDPMELYHHYSSNAAGVEYYNPGYYKNPMVDKHLQQALDAPTWQQAVPFWQQVDWDGTTGAGIRGDAAWAWLLNIQHTYLANNCVDLGKGTPEIHGSWSLLNSIDSWKWTC
|
OC(=O)[C@@H]([NH3+])CC1=NC=NC1
| 0.022
| 7.657577
|
[NH3+][C@@H](CC1=NC=NC1)C(=O)O
| 0.733127
|
[NH3+1][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][O]
|
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
|
C[N@@H+]1CCN(C(=O)[C@H]1c1ccc(cc1)Nc1nc(cn(c1=O)C)c1cccc(c1C)NC(=O)c1cc2c(s1)CCCC2)C
| 0.006
| 8.221849
|
Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CC[N@H+]3C)cc2)n1
| 1.094513
|
[C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C@@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N@H1+1][Ring1][Branch2][C][C][=C][Ring1][#C][=N][Ring2][Ring1][Branch2]
|
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
|
CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NC1CC1
| 0.013
| 7.886057
|
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
| 0.879456
|
[C][C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch1][C]
|
FHSFSFYELKNVTNNFDERPGNKMGEGGVVYKGYVNNTTVAVKKLEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
|
COC(=O)N1CC[NH+](CC1)[C@@H]1CC[C@H](CC1)Nc1ncnc2c1cc(C#N)cc2
| 0.037
| 7.431798
|
COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
| 0.588528
|
[C][O][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][S][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][N][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2]
|
CVKIEEVIGAGEFGEVCRGRLKQPGRREVFVAIKTLKVGYTERQRRDFLSEASIMGQFDHPNIIRLEGVVTKSRPVMILTEFMENCALDSFLRLNDGQFTVIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLVCKVSDFGLSRFLEDDPSDPTYTSSLGGKIPIRWTAPEAIAYRKFTSASDVWSYGIVMWEVMSYGERPYWDMSNQDVINAVEQDYRLPPPMDCPTALHQLMLDCWVRDRNLRPKFSQIVNTLDKLIRNPASLKVI
|
CC(=O)Nc1ccc2c(c1)ncnc2Nc1ccccc1
| 0.055
| 7.259637
|
CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1
| 0.478268
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][Ring1][=N][=C][Ring1][P]
|
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
|
OCc1cc2n[nH]c(=O)n2c2c1ccc(c2)C1=NCC=C1
| 0.02
| 7.69897
|
O=c1[nH]nc2cc(CO)c3ccc(C4=NCC=C4)cc3n12
| 0.759637
|
[O][=C][NH1][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][Ring2][Ring1][Ring2][Ring1][P]
|
MDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQ
|
C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
| 0.1
| 7
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 0.311984
|
[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N]
|
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
|
Clc1ccc(cc1)c1nc2c(n1[C@@H](C1CCCCC1)COc1ccc(cc1F)C(=O)O)cc(c(c2)F)F
| 0.021
| 7.677781
|
O=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
| 0.746067
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#C][O][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C][C][Branch1][C][F][=C][Ring2][Ring2][C]
|
HMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH
|
OC1(CC[NH2+]CC1)c1ccc(cc1)Br
| 1,700
| 2.769551
|
OC1(c2ccc(Br)cc2)CC[NH2+]CC1
| -2.397394
|
[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][NH2+1][C][C][Ring1][=N]
|
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAP
|
CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1
| 0.000249
| 9.603801
|
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1
| 1.97958
|
[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]
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N#Cc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)O[C@H](C1)C(F)(F)F)F
| 0.776
| 6.110138
|
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(=N)N1
| -0.257925
|
[C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=Branch1][C][=N][N][Ring2][Ring1][=N]
|
SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSSTLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKESDRLSAVANGLKLNGVDCDEGETSLVVRGRPDGKGLGNASGAAVATHLDHRIAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS
|
OC(=O)C[NH2+]CP(=O)(O)O
| 11,000
| 1.958607
|
O=C(O)C[NH2+]CP(=O)(O)O
| -2.916761
|
[O][=C][Branch1][C][O][C][NH2+1][C][P][=Branch1][C][=O][Branch1][C][O][O]
|
AIWRSRSFDEAIEMFRESLYSAKNEVIVVTPSEFFETIREDLIKTLERGVTVSLYIDKIPDLSEFKGKGNFFVRQFYKLNHLIGMTDGKEVVTIQNATFDSIGPPSFKSTYPEIIFSQYSLIIEIFKESTLEKEIIGNPKDIRFFAMFHAVDFVKNHLKNRNIYAEITGKNLESGRLETLTGRVVGYTLSLREAVNNIHLETENGVVKVGGMFAVIEDYESTEIKFIMGGSRS
|
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
| 6.8
| 5.167491
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.861641
|
[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][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]
|
VNKERTFLAVKPDGVARGLVGEIIARYEKKGFVLVGLKQLVPTKDLAESHYAEHKERPFFGGLVSFITSGPVVAMVFEGKGVVASARLMIGVTNPLASAPGSIRGDFGVDVGRNIIHGSDSVESANREIALWFKPEELLTEVKPNPNLYE
|
O[C@@H]1[C@H]([NH3+])[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OP(=O)(O)O)O
| 830
| 3.080922
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]([NH3+])[C@H]1O
| -2.197978
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][NH3+1][C@H1][Ring1][S][O]
|
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
OC(=O)c1cccc(c1)c1ccccn1
| 159
| 3.798603
|
O=C(O)c1cccc(-c2ccccn2)c1
| -1.738341
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N]
|
GFARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFARE
|
COC(=O)c1cccc2c1cc[nH]2
| 100
| 4
|
COC(=O)c1cccc2[nH]ccc12
| -1.609357
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
|
TKPCWYWDKKDLAHTPSQLEGLDPATEARYRREGARFIFDVGTRLGLHYDTLATGIIYFHRFYMFHSFKQFPRYVTGACCLFLAGKVEETPKKCKDIIKTARSLLNDVQFGQFGDDPKEEVMVLERILLQTIKFDLQVEHPYQFLLKYAKQLKGDKNKIQKLVQMAWTFVNDSLCTTLSLQWEPEIIAVAVMYLAGRLCKFEIQEWTSKPMYRRWWEQFVQDVPVDVLEDICHQILDLYSQGKQQMPH
|
C[NH+](CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC[C@H](C1)Nc1ncc(c(n1)C1=c2ccccc2=NC1)Cl)C
| 0.158
| 6.801343
|
C[NH+](C)CCCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(C4=c5ccccc5=NC4)n3)C2)cc1
| 0.184755
|
[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=N][Ring1][S][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C]
|
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
|
[NH3+]NC(=O)c1ccc(o1)c1ccc(cc1)Cl
| 619
| 3.208309
|
[NH3+]NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
| -2.116393
|
[NH3+1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N]
|
ERTKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKATINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIVRGSALKALEGDAEWEAKILELAGFLDSYIPEPERAIDKPFLLPIEDVFSISGRGTVVTGRVERGIIKVGEEVEIVGIKETQKSTCTGVEMFRKLLDEGRAGENVGVLLRGIKREEIERGQVLAKPGTIKPHTKFESEVYILSKDEGGRHTPFFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMVVTLIHPIAMDDGLRFAIREGGRTVGAGVVAKVLG
|
COCc1sc2nc1C(=O)NCC(=O)N[C@H](c1scc(-c3scc(-c4c(-c5nc(C(=O)N[C@H](c6nc(C(=O)N[C@H]2C(C)C)c(C)s6)CC(=O)NC)cs5)ccc(n4)c2scc(n2)N(C(=O)O[C@@H]2CC[C@H](CC2)C(=O)O)CCCCC(=O)O)n3)n1)[C@H](c1ccccc1)O
| 0.006
| 8.221849
|
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| 1.094513
|
[C][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][P][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][#C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][S][C][=Ring1][Branch1][C][O][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Ring2][#Branch1][Ring2][S][C][=Ring1][Branch1][C]
|
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINK
|
Clc1ccc(c(c1)O)Oc1ccc2c(c1)ccc(c2)O
| 0.15
| 6.823909
|
Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
| 0.199207
|
[O][C][=C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
|
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHERLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEML
|
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
| 0.000138
| 9.860121
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
| 2.14374
|
[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O]
|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
|
O=Cc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
| 0.52
| 6.283997
|
O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
| -0.146578
|
[O][=C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][O][=C][Ring1][S]
|
AEEKAKAVPLIHQEGNRLYREGHVKEAAAKYYDAIACLKNLQMKEQPGSPEWIQLDQQITPLLLNYCQCKLVVEEYYEVLDHCSSILNKYDDNVKAYFKRGKAHAAVWNAQEAQADFAKVLELDPALAPVVSRELQALEARI
|
OC(=O)CC[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)CCC(=O)O)C(C)C)CC(=O)O)CC(=O)O)NC(=O)[C@@H]([NH3+])C
| 12.3
| 4.910095
|
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.026489
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cc(F)c(c(c1)F)F
| 0.0039
| 8.408935
|
NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1
| 1.214332
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
COc1cc2CN(C=Cc2cc1OS(=O)(=O)N)Cc1cc(OC)c(c(c1)OC)OC
| 0.24
| 6.619789
|
COc1cc2c(cc1OS(N)(=O)=O)C=CN(Cc1cc(OC)c(OC)c(OC)c1)C2
| 0.068479
|
[C][O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][N][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Ring2][Ring1][#Branch2]
|
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL
|
[NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)c1cccc2c1nsn2)O
| 0.012
| 7.920819
|
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1
| 0.90172
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][P@][=Branch1][C][=O][Branch1][C][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2]
|
GFLPKGWEVRHAPNGRPFFIDHNTKTTTWEDPR
|
OC[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)CCC(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C
| 3.3
| 5.481486
|
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)O
| -0.660544
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch2][=Branch1][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][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][Ring1][C][O][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@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
|
O[C@@H](C[NH2+]C(C)(C)C)COc1nsnc1N1CCOCC1
| 0.000201
| 9.696804
|
CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1
| 2.039144
|
[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1]
|
SVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
Cc1ccc(cc1)C[C@@H](CNc1nnc(s1)C1=CC2=CN=N[C@H]2C=C1)[NH3+]
| 0.0086
| 8.065502
|
Cc1ccc(C[C@H]([NH3+])CNc2nnc(C3=CC4=CN=N[C@H]4C=C3)s2)cc1
| 0.994381
|
[C][C][=C][C][=C][Branch2][Ring1][=C][C][C@H1][Branch1][C][NH3+1][C][N][C][=N][N][=C][Branch1][=C][C][=C][C][=C][N][=N][C@H1][Ring1][Branch1][C][=C][Ring1][=Branch2][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch2]
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
N=C(c1sc2c(c1)c(=O)n(cc2c1cccc(c1)C(F)(F)F)C)NC1CCS(=O)(=O)CC1
| 2.51
| 5.600326
|
Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
| -0.584433
|
[C][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=N][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=Ring1][S][C][Ring2][Ring1][=C][=O]
|
NTGLLESQLSRHDQMLSVHDIRLADMDLRFQVLETASYNGVLIWKIRDYKRRKQEAVMGKTLSLYSQPFYTGYFGYKMCARVYLNGDGMGKGTHLSLFFVIMRGEYDALLPWPFKQKVTLMLMDQGSSRRHLGDAFKPDPNSSSFKKPTGEMNIASGCPVFVAQTVLENGTYIKDDTIFIKVIVDTSDLPDP
|
[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1ccccc1)CC(C)C)C)CCC(=O)O)CCC(=O)N)CCCC[NH3+])CC(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)[NH3+])CCC(=O)N)CS)CC(=O)O
| 23.9
| 4.621602
|
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O
| -1.211254
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][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][Branch1][C][NH3+1][C][O][C][Branch1][C][C][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][Ring1][C][S][C][=Branch1][C][=O][N][C@H1][Branch2][O][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][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][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ
|
OCCS(=O)(=O)c1c(NC2CCCCCCC2)c(F)c(c(c1F)F)S(=O)(=O)N
| 0.02
| 7.69897
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
| 0.759637
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1][F]
|
MGKLSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMDLSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP
|
CC(=O)NCCCCCCNC(=O)C
| 180
| 3.744727
|
CC(=O)NCCCCCCNC(C)=O
| -1.772846
|
[C][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][Branch1][C][C][=O]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
O=C([C@@H]1CCCN1C(=O)C[NH2+]C1CCCC1)NCc1ccc(cc1)C(=N)N
| 0.3
| 6.522879
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCC2)cc1
| 0.006413
|
[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2]
|
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR
|
O=C(C1CC[NH2+]CC1)Nc1cc(Cl)ccc1O
| 1,270
| 2.896196
|
O=C(Nc1cc(Cl)ccc1O)C1CC[NH2+]CC1
| -2.316285
|
[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][NH2+1][C][C][Ring1][=Branch1]
|
ENLYFQSMPEGLEELLSAPPPDLGAQRRHGWNPKDCSENIEVKEGGLYFERRPVAQSTDGARGKRGYSRGLHAWEISWPLEQRGTHAVVGVATALAPLQTDHYAALLGSNSESWGWDIGRGKLYHQSKGPGAPQYPEVPERLLVVLDMEEGTLGYAIGGTYLGPAFRGLKGRTLYPAVSAVWGQCQVRIRYLGE
|
CC[C@@H]([C@@H]1NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(=O)N)CC(=O)N)C
| 0.007
| 8.154902
|
CC[C@H](C)[C@@H]1NC(=O)CCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
| 1.051637
|
[C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][Ring1][P][=O]
|
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQA
|
CCOc1cccc(c1O)C(=O)Nc1ccc(cc1)C(=N)N
| 5.01
| 5.300162
|
CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
| -0.776672
|
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][O]
|
QGPVHLNYRQKGVIDVFLHAWKGYRKFAWGHDELKPVSRSFSEWFGLGLTLIDALDTMWILGLRKEFEEARKWVSKKLHFEKDVDVNLFESTIRILGGLLSAYHLSGDSLFLRKAEDFGNRLMPAFRTPSKIPYSDVNIGTGVAHPPRSDSTVAEVTSIQLEFRELSRLTGDKKFQEAVEKVTQHIHGLSGKKDGLVPMFINTHSGLFTHLGVFTLGARADSYYEYLLKQWIQGGKQETQLLEDYVEAIEGVRTHLLRHSEPSKLTFVGELAHGRFSAKMDHLVCFLPGTLALGVYHGLPASHMELAQELMETCYQMNRQMETGLSPEIVHFNLYPQPGRRDVEVKPADRHNLLRPETVESLFYLYRVTGDRKYQDWGWEILQSFSRFTRVPSGGYSSINNVQDPQKPEPRDKMESFFLGETLKYLFLLFSDDPNLLSLDAYVFNTEAHPLPIWT
|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O
| 0.2
| 6.69897
|
O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O
| 0.11919
|
[O][=C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][Ring1][O][C][Ring1][=C][=O]
|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK
|
OC(=O)[C@@H](n1nccn1)Cc1ccc(cc1)CCCc1nc(oc1C)c1ccccc1
| 0.003
| 8.522879
|
Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
| 1.287307
|
[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][C][=C][C][=C][Branch1][P][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][=C][C][=N][Ring1][Branch1][C][=C][Ring1][S]
|
SAMDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
|
O=C([C@@H]1CCCN(C1)c1cc(C)nc2n1ncn2)Nc1ccc2c(c1)cccc2
| 0.14
| 6.853872
|
Cc1cc(N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)n2ncnc2n1
| 0.218397
|
[C][C][C][=C][Branch2][Ring1][S][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][N]
|
GLVPRGSHMEVVVSFNDLSQPFFVAMRRELEDEAAKLGVKVQVLDAQNNSSKQISDLQAAAVQGAKVVIVAPTDSKALAGAADDLVEQGVAVISVDRNIAGGKTAVPHVGADNVAGGRAMADWVVKTYPAGARVVVITNDPGSSSSIERVKGVHDGLAAGGPAFKIVTEQTANSKRDQALTVTQNILTSMRDTPPDVILCLNDDMAMGALEAVRAAGLDSAKVKVIGFDAIPEALARIKAGEMVATVEQNPGLQIRTALRQAVDKIKSGAALKSVSLKPVLITSGNLTEASRIGEM
|
O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
| 0.76
| 6.119186
|
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.25213
|
[O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
|
O=C([C@H]1C[C@](CN1C(=O)Nc1ccc(cc1)Cl)(O)c1ccc(cc1F)F)Nc1ccc(cn1)n1ccccc1=O
| 0.0001
| 10
|
O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1
| 2.233325
|
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=N][Ring1][=N][C@H1][C][C@][Branch1][C][O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][N][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
COc1cccc(c1)[C@H](c1sc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)O
| 0.1
| 7
|
COc1cccc([C@@H](O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1
| 0.311984
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][Branch1][C][O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N][=C][Ring2][Ring1][=Branch2]
|
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDEA
|
ONC(=O)c1coc(n1)c1ccccc1C(F)(F)F
| 1.9
| 5.721246
|
O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1
| -0.50699
|
[O][=C][Branch1][Ring1][N][O][C][=C][O][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C]
|
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEVLE
|
CCCC[C@@H](C(=O)[C@H](C(C)C)NC(=O)Nc1ccc(cn1)C)CN(C=O)O
| 0.0112
| 7.950782
|
CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C
| 0.920909
|
[C][C][C][C][C@H1][Branch1][Branch2][C][N][Branch1][C][O][C][=O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Branch1][C][C][C]
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQE
|
O[C@@H]1C[C@@](O)(C=C([C@H]1O)OCc1cc2c(s1)ccc(c2)C)C(=O)O
| 0.13
| 6.886057
|
Cc1ccc2sc(COC3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)cc2c1
| 0.239009
|
[C][C][=C][C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][=C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
|
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
| 0.01
| 8
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.952431
|
[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]
|
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)CO)CCC(=O)N)NC(=O)[C@@H](NC(=O)C)CC(=O)O
| 0.0124
| 7.906578
|
CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(=O)O
| 0.892599
|
[C][S][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O]
|
RSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVK
|
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)N1CCC[C@H]1C(=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)N1CCC[C@H]1C(=O)N)CCC(=O)O)CCC(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)Cc1ccccc1)CO)C)CC(C)C)CCC(=O)N)CCCNC(=N)N)C)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C
| 2.8
| 5.552842
|
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O
| -0.614844
|
[C][S][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][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][C][C][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][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][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][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][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][Branch2][C][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][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O]
|
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
|
CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N
| 39
| 4.408935
|
CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O
| -1.347456
|
[C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYK
|
O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C
| 3.36
| 5.473661
|
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2
| -0.665555
|
[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@][Branch1][C][C][Branch2][Ring1][=Branch2][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][O][Ring2][Ring1][O]
|
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTSDT
|
OC[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)O)C)Cc1ccc(cc1)O)COP(=O)(O)O)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 0.416
| 6.380907
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
| -0.084513
|
[C][C@H1][Branch1][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][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][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][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDS
|
[NH3+]CCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
| 100
| 4
|
[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
| -1.609357
|
[NH3+1][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1]
|
GSHMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
[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)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)CCC(=O)N)[C@H](CC)C)CC(=O)N)CC(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)CCCCNC(=O)C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)C[NH3+])C
| 218
| 3.661544
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
| -1.82612
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][N][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][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][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][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][=Branch2][C][C][=N][C][=N][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][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]
|
SEWSRIAVEFGEQQLNLTELEDFARELAYEGLDPALIIKKLKETGGDDWVKDTKFIIVFALTRGNKIVKASGKMSNSGSKRLMALQEKYGLVERAETRLSITPVRVAQSLPTWTCAAAAALKEYLPVGPAVMNLKVENYPPEMMCMAFGSLIPTAGVSEATTKTLMEAYSLWQDAFTKTINVKMRGASKTEVYNSFRDPLHAAVNSVFFPNDVRVKWLKAKGILGPDGVPSRAAEVAAAAYRNL
|
O=C(c1ccc(c(c1)N)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
| 0.44
| 6.356547
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N
| -0.100113
|
[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N]
|
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK
|
COC(=O)c1oc2c(c1Nc1ccc3c(c1)CC/C/3=N\O)ccnc2
| 0.002
| 8.69897
|
COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O
| 1.400084
|
[C][O][C][=Branch1][C][=O][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][/C][Ring1][=Branch1][=N][\O]
|
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDIDTSNFDDLEETFPIPKAFVGNQLPFVGFTYYSNRRY
|
COc1cccc(c1)CC(=O)Nc1scc(n1)c1ccncc1
| 0.1
| 7
|
COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
| 0.311984
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Ring2][Ring1][Branch1]
|
AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYDVGQCAWVDTGVLACNPADFSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISFN
|
C[NH2+][C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@H]1[C@@H](C=C2/C/1=C\C#C[C@@H]1[C@](C#C2)(O1)[C@H]1COC(=O)O1)OC(=O)c1c(O)ccc2c1cc(OC)cc2C
| 0.0001
| 10
|
C[NH2+][C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O
| 2.233325
|
[C][NH2+1][C@H1][C@@H1][Branch2][Branch1][#C][O][C@@H1][/C][=C][/C][#C][C@H1][O][C@@][Ring1][Ring1][Branch1][O][C@H1][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1][C][#C][C][Ring1][S][=C][C@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][=Branch2][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
|
MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKL
|
C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C
| 500
| 3.30103
|
C/C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
| -2.05701
|
[C][/C][=C][/C][Branch1][C][C][=C][/C@@][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O]
|
NEDMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
|
C=CCc1ccc(c(c1)c1cc(/C=C/C)ccc1O)O
| 45.7
| 4.340084
|
C=CCc1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1
| -1.391551
|
[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring2][/C][=C][/C][=C][C][=C][Ring1][=Branch2][O][=C][Ring1][P]
|
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMISIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
|
C[C@@H]1CCN(C[C@@H]1N(C1=NC=NC2=NC=C[C@@H]12)C)C(=O)N1CCCC1
| 0.1236
| 6.907982
|
C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)C1=NC=NC2=NC=C[C@H]21
| 0.253051
|
[C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][=N][N][Branch1][C][C][C][=N][C][=N][C][=N][C][=C][C@H1][Ring1][Branch1][Ring1][=Branch2]
|
ELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSYNPSPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
|
C=CC(=O)N1CC[C@@H](C1)n1nc(c2c1ncnc2N)C#Cc1cc(OC)cc(c1)OC
| 0.0039
| 8.408935
|
C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
| 1.214332
|
[C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][Ring1][C][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O]
|
SNAEAMAALKLVPNNADFAFQFFREVTQEAPNKNIFYSPVSISTAFAMLALGARSATQSQILEGLAFNLTEIQEKEIHEGFHNLIHMLNHPEGGVQLNMMNAIFVTAALALLRKFLDDAKALYQLEAFTTDFNKPTEAEKQINDYIERKTHGKITNLVKDMDPQTVMLLASFVYFKGSWEKPFEAEHTEEREFFVDAETTVKVPMMYQMGRFDFYFDEELSCTVVRLHYNGSATAFLVLPAKGKMKQLEQTLDKETIQKWSDHLFQRFMNLYFPKFSISGSYEISNTLRKMGIVDVFTNQADLSGITGSPDLKVSKVVHKASLDVDEKGTTAVEIMPISFPPTIEFSHPFLMLIFDRDTNSTLFIGKIVNPTI
|
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
| 0.0022
| 8.657577
|
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
| 1.373574
|
[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][O][C][=Branch1][C][=O][C][O]
|
QIQLVQSGPELKKPGETVKISCKASGYAFTNYGVNWVKEAPGKELKWMGWINIYTGEPTYVDDFKGRFAFSLETSASTAYLEINNLKNEDTATYFCTRGDYVNWYFDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVPR
|
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
| 0.001
| 9
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| 1.592878
|
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
|
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