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
|
|---|---|---|---|---|---|---|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
|
NC(=N)c1ccccc1
| 97
| 4.013228
|
N=C(N)c1ccccc1
| -1.600885
|
[N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQKMEPRAPWIEQEGPEYWDQETRNMKAHSQTDRANLGTLRGYYNQSEDGSHTIQIMYGCDVGPDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAVHAAEQRRVYLEGRCVDGLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWP
|
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)Cc1ccc(cc1)O)CCC(=O)N)C)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CO)CC(=O)O)C
| 0.0767
| 7.115205
|
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
| 0.385766
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][Ring2][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][Branch1][Ring1][C][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][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][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][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
NRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYEIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFSKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKISTFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCNLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRGSGC
|
OC(=O)[C@@H](C[C@@H](C(=O)O)[NH3+])CCC(=O)N(O)C
| 0.063
| 7.200659
|
CN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O
| 0.440496
|
[C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C@H1][Branch1][O][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIF
|
FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
| 0.06
| 7.221849
|
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 0.454066
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S]
|
GVNKVILVGNVGGDPETRYMPNGNAVTNITLATSESWQQERTEWHRVVFFGRLAEIAGEYLRKGSQVYVEGSLRTRKWQGQDGQDRYTTEIVVDINGNMQLLGG
|
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
| 3
| 5.522879
|
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| -0.634034
|
[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][Branch2]
|
AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWTPNMEAADDIHAIYELLRDNYVESMFRFNYSEEFLQWALCPPSYIPDWHVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGQEEEAAKYDAPRHICEINFLCVHKQLREKRLAPILIKEVTRRVNRTNVWQAVYTAGVLLPTPYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPNAPKNSGLREMKPSDVPQVRRILMNYLDNFDVGPVFSDAEISHYLLPRDGVVFTYVVENDKKVTDFFSFYRIPSTVIILNAAYVHYYAATSMPLHQLILDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPKIKPSQVALVML
|
CCCCCCCCCCCCCC(=O)CSCCNC(=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
| 0.0687
| 7.163043
|
CCCCCCCCCCCCCC(=O)CSCCNC(=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
| 0.416405
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][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]
|
QYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLAISFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAP
|
OC(=O)c1ccc(cc1)CCCc1c(O)[nH]c(=N)[nH]c1=O
| 270
| 3.568636
|
N=c1[nH]c(O)c(CCCc2ccc(C(=O)O)cc2)c(=O)[nH]1
| -1.885623
|
[N][=C][NH1][C][Branch1][C][O][=C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2]
|
AGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLAFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTSDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCGINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLAQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=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)O)C)[C@H](CC)C)[C@H](O)C)CC(C)C)C)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 8
| 5.09691
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
| -0.906844
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][S][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch2][C][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][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][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][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][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR
|
O=C(N1CCc2c1cc(Cl)nc2)C[N@@H+]1CC[NH2+][C@@H](C1)C
| 7.7
| 5.113509
|
C[C@@H]1C[N@H+](CC(=O)N2CCc3cnc(Cl)cc32)CC[NH2+]1
| -0.896213
|
[C][C@@H1][C][N@H1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][NH2+1][Ring2][Ring1][Ring1]
|
LSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
|
O[C@H]1C[C@H](O)C(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@H]2C[C@@](C(=O)N2CCc2ccccc2)(C)O)C)C)/C1
| 0.3309
| 6.480303
|
C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O
| -0.020854
|
[C][=C][/C][=Branch2][Branch1][C][=C][/C][=C][/C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][=Branch1][O]
|
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLK
|
O=C(Nc1ccc(cc1)C(C)(C)C)NCCC[N@@H+](C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
| 0.0001
| 10
|
CC(C)[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
| 2.233325
|
[C][C][Branch1][C][C][N@H1+1][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][O][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
|
NQFYSVEVGDSTFTVLKRYQNLKPIIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMN
|
C[C@H]1N=CN=C1c1ccnc(c1)Nc1ccc(cc1)N1CCOCC1
| 0.833
| 6.079355
|
C[C@H]1N=CN=C1c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
| -0.27764
|
[C][C@H1][N][=C][N][=C][Ring1][Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring1]
|
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPTG
|
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)Cn1nnc(c1)COCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
| 3.8
| 5.420216
|
OC[C@H]1O[C@H](OCCCCCCCOCc2cn(C[C@H]3O[C@@H]4O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.699784
|
[O][C][C@H1][O][C@H1][Branch2][N][Ring2][O][C][C][C][C][C][C][C][O][C][C][=C][N][Branch2][#Branch2][#C][C][C@H1][O][C@@H1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch2][=Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][#Branch1][P][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][=Branch1][N][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Branch1][#Branch1][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#C][O][C@H1][Ring2][Ring2][#C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][S][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][O][N][=N][Ring2][=Branch1][P][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch2][Ring1][O]
|
MRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA
|
CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC
| 0.0186
| 7.730487
|
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
| 0.779822
|
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O]
|
PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
|
CC/C(=C/1\c2ccccc2OCc2c1c(OC)ccc2)/c1cccc(c1)NS(=O)(=O)C
| 0.000268
| 9.571865
|
CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
| 1.959127
|
[C][C][/C][=Branch2][Ring1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][P][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O]
|
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSVENLYFQ
|
OC1CCN(CC1)S(=O)(=O)c1cc(ccc1F)C(=O)Nc1cc(F)c(c(c1)F)F
| 1.9
| 5.721246
|
O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC(O)CC2)c1
| -0.50699
|
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][P]
|
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLTRYYRAPEVILGMGYKENVDIWSVGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPREHTIEEWKELIYKEVM
|
O[C@@H]1CC[C@H](CC1)Nc1nccc(n1)n1ncc2c1cccc2OCCCS(=O)(=O)C
| 0.0062
| 8.207608
|
CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1
| 1.085393
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=N][C][Branch1][=N][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=C]
|
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPE
|
N#Cc1ccc(cc1)O[C@@H]1CC[C@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1
| 0.0001
| 10
|
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
| 2.233325
|
[N][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C@H1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C]
|
GQLIDGVWHDTWYDTKSTGGKFQRSASAFRNWLTADGAPGPTGTGGFIAEKDRYHLYVSLACPWAHRTLIMRKLKGLEPFISVSVVNPLMLENGWTFDDSFPGATGDTLYQNEFLYQLYLHADPHYSGRVTVPVLWDKKNHTIVSNESAEIIRMFNTAFDALGAKAGDYYPPALQTKIDELNGWIYDTVNNGVYKAGFATSQEAYDEAVAKVFESLARLEQILGQHRYLTGNQLTEADIRLWTTLVRFDPVYVTHFKCDKHRISDYLNLYGFLRDIYQMPGIAETVNFDHIRNHYFRSHKTINPTGIISIGPWQDLDEPHGRDVRFG
|
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
| 6.5
| 5.187087
|
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -0.849091
|
[NH3+1][C@@H1][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
NHISTSDQEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVSANVKESSEDIFGNV
|
COc1ccc(c(c1)OC(C)C)C1=N[C@@H]([C@@H](N1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
| 0.16
| 6.79588
|
COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1
| 0.181256
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][=N]
|
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMI
|
O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C
| 0.2328
| 6.633017
|
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2
| 0.076951
|
[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][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][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][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Branch1][=N]
|
DDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFLHCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETLDPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAALAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFVNSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPCRPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISFIDYFITDMFDAWDAFVDLPDLMQHLDNNFKYWKGLDEM
|
CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@H]12)C
| 698
| 3.156145
|
CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]21
| -2.149802
|
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=N][C@@H1][Ring1][Branch1][Ring1][N]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C
| 1.66
| 5.779892
|
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
| -0.469431
|
[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C@@H1][C@@H1][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C@@H1][Ring1][#C][Ring1][O]
|
HLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLS
|
OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)C)OCCCCCCN2C=C(C1)[NH+](CCCCCCCCc1ccccc1)C2
| 0.015
| 7.823909
|
CC(=O)N1C[C@H]2C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)CC1=CN(CCCCCCO2)C[NH+]1CCCCCCCCc1ccccc1
| 0.839654
|
[C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][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][C][C][=C][N][Branch1][O][C][C][C][C][C][C][O][Ring2][Ring2][=C][C][NH1+1][Ring1][N][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE
|
CC(C[C@@H]1NC(=O)[C@H](CSSCCNC(=O)CNC(=O)[C@@H](NC(=O)C[C@@H]1O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C
| 0.017
| 7.769551
|
CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[NH2+]2)CSSCCNC(=O)CNC1=O
| 0.804841
|
[C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=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][C][C][C][NH2+1][Ring1][Branch1][C][S][S][C][C][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][=C][=O]
|
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF
|
CO/C=C(\c1ccccc1/C=C/c1ccccc1)/C(=O)OC
| 0.015
| 7.823909
|
CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1
| 0.839654
|
[C][O][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
|
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
|
N#Cc1ccc(cc1)CSc1[nH]c2c(n1)c(=O)[nH]c(=N)[nH]2
| 29
| 4.537602
|
N#Cc1ccc(CSc2nc3c(=O)[nH]c(=N)[nH]c3[nH]2)cc1
| -1.265051
|
[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1]
|
MLDSKLKAPVFTVRTQGREYGEFVLEPLERGFGVTLGNPLRRILLSSIPGTAVTSVYIEDVLHEFSTIPGVKEDVVEIILNLKELVVRFLNPSLQTVTLLLKAEGPKEVKARDFLPVADVEIMNPDLHIATLEEGGRLNMEVRVDRGVGYVPAEKHGIKDRINAIPVDAVFSPVRRVAFQVEDTRLGQRTDLDKLTLRIWTDGSVTPLEALNQAVEILREHLTYFSNPQ
|
CNC(=O)[C@H]([C@H]1C(=O)/C(=C(/C=C/C(=C/[C@H]([C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C=C[C@@]23OC2)C)/C)\O)/C(=O)N1[C@@H]1CC[C@@H]([C@@H](O1)C)O)C
| 1.8
| 5.744727
|
CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1
| -0.491952
|
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][/C][=Branch2][Ring2][#Branch1][=C][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C@H1][O][C@@][Branch1][C][C][O][C@H1][Branch1][#Branch2][C][=C][C@@][Ring1][#Branch1][C][O][Ring1][Ring1][C@@H1][Ring1][N][C][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C@@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2]
|
EQQFTLGRMLGKGSVREAQLKDGSFVKVAVKMLFLREAACMKEFDHPHVAKLVGVSPMVILPFMKHGDLHAFLLASRIPLQTLVRFMVDIACGMEYLSSRNFIHRDLAARNCMLAEDMTVCVADFGVKWLALESLADNLYTVHSDVWAFGVTMWEIMTRGQTPYAGIENAEIYNYLIGGNRLKQPPECMEEVYDLMYQCWSADPKQRPSFTCLRMELENILGHL
|
O=C1CCCN1CCCNC(=O)c1cnc(nc1NC1CCCC1)NCCc1ccncc1
| 1.1
| 5.958607
|
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1
| -0.354973
|
[O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1]
|
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKG
|
COc1c(OC)cc(cc1OC)[C@@H](C(=O)N1CCCC[C@H]1C(=O)NC1(CCCC1)C(=O)N)C1CCCCC1
| 0.14
| 6.853872
|
COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC
| 0.218397
|
[C][O][C][=C][C][Branch2][Ring2][N][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][C][O][C]
|
LRKVLISDSLDPCCRKILQDGGLQVVEKQNLSKEELIAELQDCEGLIVRSATKVTADVINAAEKLQVVGRAGTGVDNVDLEAATRKGILVMNTPNGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVDM
|
C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c1cc(nn1C)c1ccccc1
| 0.3
| 6.522879
|
C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1
| 0.006413
|
[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N]
|
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
|
CCc1ccccc1C1=CC(=O)[C@@H](C(=N1)C(=O)O)O
| 0.002
| 8.69897
|
CCc1ccccc1C1=CC(=O)[C@H](O)C(C(=O)O)=N1
| 1.400084
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][O]
|
IGPEDVLGLQRITGDYLCSPEENIYKIDFVRFKIRDMDSGTVLFEIKKPPNAGRFVRYQFTPAFLRLRQVGATVEFTVGDKPVNNFRMIERHYFRNQLLKSFDFHFGFCIPSSKNTCEHIYDFPPLSEELISEMIRHPYETQSDSFYFVDDRLVMHNKADYSYSG
|
CCCCCCCCCCCC(=O)NCC(=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)CCC(=O)O)C)CO)C)C
| 0.54
| 6.267606
|
CCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -0.157075
|
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][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][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
TKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTS
|
O=C(Cn1c(nc2c1cccc2)c1nccs1)Nc1ccc(cc1)Br
| 0.028
| 7.552842
|
O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Br)cc1
| 0.66605
|
[O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
|
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
|
O=C(c1ccccc1)c1ccc(cc1)c1nc2c(n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1)cccc2
| 0.0244
| 7.61261
|
O=C(c1ccccc1)c1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1
| 0.704328
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
|
TENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVGPHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDEVHHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEVPPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPAKAV
|
CCCC(=O)O
| 1,300
| 2.886057
|
CCCC(=O)O
| -2.322779
|
[C][C][C][C][=Branch1][C][=O][O]
|
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNGIRHLY
|
O=C([C@@H](C[P@@](=O)(c1ccccc1)O)Cc1onc(c1)c1ccccc1)N[C@H](C(=O)N)CC1=CN=C2C1=CCC=C2
| 0.013
| 7.886057
|
NC(=O)[C@H](CC1=CN=C2C=CCC=C12)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)(O)c1ccccc1
| 0.879456
|
[N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][P@][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
CN(c1cccc(c1)c1cccc(c1)C(=O)O)C
| 220
| 3.657577
|
CN(C)c1cccc(-c2cccc(C(=O)O)c2)c1
| -1.828661
|
[C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C]
|
SEQSICQARAAVMVYDDANKKWVPAGGSTGFSRVHIYHHTGNNTFRVVGRKIQDHQVVINCAIPKGLKYNQATQTFHQWRDARQVYGLNFGSKEDANVFASAMMHALEVL
|
CC(=O)N[C@H](C(=O)N1CCC[C@@]21C=C[C@H]1N(C2=O)[C@@H](CC1)C(=O)N1CC[C@H]2[C@H]1C(=O)N1[C@@H](C=C2)CC[C@H]1C(=O)O)Cc1ccccc1Cl
| 2.4
| 5.619789
|
CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC[C@]12C=C[C@@H]1CC[C@@H](C(=O)N3CC[C@@H]4C=C[C@H]5CC[C@@H](C(=O)O)N5C(=O)[C@H]43)N1C2=O
| -0.571968
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][Branch1][C][=C][C@@H1][C][C][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][=C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Ring1][=C][Ring1][P][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O]
|
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
|
COc1cccc(c1)C1=CCC2=C(N=NC2=C1)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)CC
| 0.015
| 7.823909
|
CC[NH+]1CCN(c2ccc(C(=O)NC3=C4CC=C(c5cccc(OC)c5)C=C4N=N3)cc2)CC1
| 0.839654
|
[C][C][NH1+1][C][C][N][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S]
|
SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKRG
|
CC1=C(/C=C/n2cnc3c2ncnc3Nc2ccc(cc2)P(=O)(C)C)[C@H]2C(=NN=C2)C=C1
| 0.0005
| 9.30103
|
CC1=C(/C=C/n2cnc3c(Nc4ccc(P(C)(C)=O)cc4)ncnc32)[C@@H]2C=NN=C2C=C1
| 1.785672
|
[C][C][=C][Branch2][Ring2][#Branch1][/C][=C][/N][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][C@@H1][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][#C]
|
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR
|
ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)NCc1ccccc1
| 0.014
| 7.853872
|
CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
| 0.858844
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#C]
|
AGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR
|
ONC(=O)c1ccc(cc1)CN1c2ccccc2Sc2c1nccc2
| 0.005
| 8.30103
|
O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1
| 1.145225
|
[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch1]
|
KQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPSHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
|
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
| 3.27
| 5.485452
|
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
| -0.658004
|
[C][C][=C][N][Branch2][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][C][Ring2][Ring1][Ring1][=O]
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CCN(c1ccc2c(c1)oc(=O)cc2COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O)C(C)C)CC
| 0.00018
| 9.744727
|
CCN(CC)c1ccc2c(COC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)C(C)C)cc(=O)oc2c1
| 2.069836
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Branch1][P][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring2][Ring2][S][=C][Ring2][Branch1][Ring2]
|
QFYSVQVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLSRPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTASTNFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGELVKGSVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTVRNYVENRPAYPGIAFEELFPDWIFPSERDKIKTSQARDLLSKMLVIDPDKRISVDEALRHPYITVWYDPAEAEAPPPQIHAIEEWKELIYKEVM
|
O=C(c1ccco1)Nc1cccc(c1)C1=NN=C2C1=C[C@H](C=C2)c1ncn[nH]1
| 0.12
| 6.920819
|
O=C(Nc1cccc(C2=NN=C3C=C[C@H](c4ncn[nH]4)C=C32)c1)c1ccco1
| 0.261273
|
[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C@H1][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][Ring1][=C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1]
|
PDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
|
CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@@H](C(C)(C)C)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
| 0.00013
| 9.886057
|
CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
| 2.16035
|
[C][C][C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][C][C][O][C][Ring1][Branch1][=O]
|
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKAKNVVPLYDLLLEMLDAHRL
|
[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)NCC(=O)O)CCC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CC1=NC=NC1)CC(C)C)[C@H](CC)C)NC(=O)[C@H](CC1=NC=NC1)[NH3+]
| 0.65
| 6.187087
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
| -0.208644
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#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][NH3+1][C][C][=N][C][=N][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][=Branch2][C][C][=N][C][=N][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][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][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][C][=Branch1][C][=O][O]
|
PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKTETLLVQNANPDCKTILKALGPGATLEEMMTACQ
|
OC[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)NCC(=O)O)Cc1ccccc1)[C@H](O)C)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)[NH3+]
| 49
| 4.309804
|
CC(C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
| -1.410944
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][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][C][NH3+1][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][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEAE
|
NC(=O)c1cc2c(s1)c(cnc2N)C(=O)N
| 34
| 4.468521
|
NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
| -1.309294
|
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][S][Ring1][=N]
|
TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARVRQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGSLVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIEQWNPVGLVGIITAFNFPVAVYGWNNAIAMICGNVCLWKGAPTTSLISVAVTKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGKQVGLMVQERFGRSLLELGNNAIIAFEDADLSLVVPSALFAAVGTAGQRCTTARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSMFLGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFAPILYVFKFKNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGIVNVNISDAWKQYMRRSTCTINYQGIKFQ
|
CCN(c1ccc(cc1)C=O)CC
| 0.04
| 7.39794
|
CCN(CC)c1ccc(C=O)cc1
| 0.566843
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
|
DLTFRLLRESFADAVSWVAKNLPVLSGVLLTGSDNGLTISGFDYEVSAEAQVGAEIVSPGSVLVSGRLLSDITRALPNKPVDVHVEGNRVALTCGNARFSLPTMPVEDYPTLPTLPEETGLLPAELFAEAISQVAIAAGRDDTLPMLTGIRVEILGETVVLAATDRFRLAVRELKWSASSPDIEAAVLVPAKTLAEAAKAGIGGSDVRLSLGTGPGVGKDGLLGISGNGKRSTTRLLDAEFPKFRQLLPTEHTAVATMDVAELIEAIKLVALVAAQVRMEFADGSVRLSAGADDVGRAEEDLVVDYAGEPLTIAFNPTYLTDGLSSLRSERVSFGFTTAGKPALLRPVSGNGNGPFPAVSTDYVYLLMPVRLP
|
CC(C[C@@H]1NC(=O)[C@H]([C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)C)CC(C)C)C)C(C)C)CCC2)N(C(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](N(C(=O)C)C)C(C)C)C)C)C
| 0.0001
| 10
|
CC(=O)N(C)[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)O[C@@H]1C)C(C)C
| 2.233325
|
[C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Branch1][=Branch2][C][C][Branch1][C][C][C]
|
RQFASHFLPPLYWLVFIVGALGNSLVILVYWYCARAKTATDMFLLNLAIADLLFLVTLPFWAIATFMCKVVNSMYKMNFYSCVLLIMCICVDRYIAIAQAMRAHTWREKRLLYSKMVCFTIWVLAAALCIPEILYCTTKLKSAVLALKVILGFFLPFVVMACCYTIIIHTLIQAKKSSKHKALKATITVLTVFVLSQFPYNCILLVQTIDAYAMFISNCAVSTAIDICFQVTQAIAFFHSCLNPVLYVFVGERFRRDLVKTLKNLGAISQAAAHH
|
Clc1ccc(c(c1)C(=O)c1ccn(=O)cc1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
| 0.00011
| 9.958607
|
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
| 2.206815
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]
|
TAAVAIRVAKKKLAKPPLDLHYLGDRVLRQPAKRVSRIDDELRQTIRQMLQTMYSADGIGLAAPQVGINKQLIVIDLELPPLVLINPKIERTAGDLEQCQEGCLSIPGVYLDVERPEIVEVSYKDENGRPQRLVADGLLARCIQHEMDHLNGVLFVDRVENRLELNEALDKKGFAVQAVRPV
|
CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C)CC(=O)NO
| 0.01
| 8
|
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
| 0.952431
|
[C][C][C][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][Branch1][C][C][C]
|
MPIASYAQELKLALHQYPNFPSEGILFEDFLPIFRNPGLFQKLIDAFKLHLEEAFPEVKIDYIVGLESRGFLFGPTLALALGVGFVPVRKAGKLPGECFKATYLFEIQKNAIPAGSNVIIVDDIIATGGSAAAAGELVEQLEANLLEYNFVMELDFLKGRSKLNAPVFTLLN
|
O[C@@H]1[C@H](COP(=O)(O)O)[NH2+][C@H]([C@@H]1O)COP(=O)(O)O
| 14.9
| 4.826814
|
O=P(O)(O)OC[C@@H]1[NH2+][C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.079827
|
[O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][NH2+1][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
|
TKQVSWKLVTQYALDTKCEDVFLLMGMYLNFQEAPAACAACAAADQPNHFNHHEKHYYNAQIFADSKNQKSICQQAVDTVAAKQRVDSLHMTREEMLVERFNFLLDKMDLIFGAHGNAVLEQYMAGVAWIHCLLPQMDTVIYEFLKCIVLNIPKKRYWLFKGPIDSGKTTLAAALLDLCGGKSLNVNMPLERLNFELGVGIDQFMVVFEDVKGTGAESRDLPSGHGISNLDCLRDYLDGSVKVNLERKHQNKRTQVFPPGIVTMNEYSVPRTLQARFVRQIDFRPKAYLRKSLSCSEYLLEKRILQSGMTLLLLLIWFRPVADFAAAIHERIVQWKERLDLEISMYTFSTMKANVGMGAPILD
|
CC(=O)Nc1ccc(cc1)Oc1ccccc1c1sc2c(n1)ccnc2
| 0.9
| 6.045757
|
CC(=O)Nc1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1
| -0.299158
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1]
|
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK
|
Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br
| 38
| 4.420216
|
Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1
| -1.340231
|
[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][=C]
|
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKER
|
Cc1nc(=N)[nH]c(=S)[nH]1
| 150
| 3.823909
|
Cc1nc(=N)[nH]c(=S)[nH]1
| -1.722134
|
[C][C][=N][C][=Branch1][C][=N][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2]
|
AHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPLDCGVPDNLSVVDPNIRFRDMLPQQNIDRAGIKNRVYSNSVYEILENGQPAGVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPESRNNCRLIVYQEPTDGNSFSLSQEVLRHIRQ
|
N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1O[P@](=O)(O)OC[C@@H]1[C@@H](O[P@@](=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O
| 0.3
| 6.522879
|
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]3[C@@H]4O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]5O)c2[nH]1
| 0.006413
|
[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][Ring2][Ring1][C][C@@H1][Ring1][P][O][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][Branch2][O][C][=Ring2][Ring2][#Branch1][NH1][Ring2][Ring2][N]
|
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG
|
CCCC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)Cl)CCS(=O)(=O)c1ccccc1
| 0.1
| 7
|
CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1
| 0.311984
|
[C][C][C][C][C@@H1][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
LEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRGGHSLNVKLVKELAKKQKLT
|
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO
| 3.9
| 5.408935
|
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O
| -0.707009
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=N][O]
|
TIAVTGSIATDHLMRFPGRFSEVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC
| 2.3
| 5.638272
|
CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -0.560131
|
[C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
|
ERVFAAESIIKRRIRKGRIEYLVKWKGWAIKYSTWEPEENILDSRLIAAFEQKERE
|
OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 500
| 3.30103
|
C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O
| -2.05701
|
[C][C@H1][Branch2][Ring1][=C][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][N][=O][C@@H1][Branch1][C][C][O][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][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
|
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA
|
Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O
| 0.00252
| 8.598599
|
Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1
| 1.335802
|
[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][C]
|
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEH
|
CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC
| 0.23
| 6.638272
|
CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N
| 0.080316
|
[C][C][O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][Ring2][C][#N]
|
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQKYHFEGPCGSTLPPALE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)c1ccccc1)CC(C)C
| 5.78
| 5.238072
|
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
| -0.816437
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][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][=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][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
|
OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
| 2.7
| 5.568636
|
Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1
| -0.604729
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
|
[NH3+]CC(=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)NCC(=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)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1ccc(cc1)O)CC(C)C)CC(C)C)CCC(=O)O)CO)C(C)C)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)CC(C)C)CC(C)C
| 1.6
| 5.79588
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(C)C)C(=O)O
| -0.459191
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=C][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][#Branch1][C][C][Branch1][C][C][C][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][#Branch1][C][C][Branch1][C][C][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][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][O][N][C][=Branch1][C][=O][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][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][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][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
|
SDQTWVQCDACLKWRKLPDGMLPEKWYCSNNPDPQFRNCEVPEEPE
|
[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)O)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 6.8
| 5.167491
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.861641
|
[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][Branch2][=Branch1][#Branch2][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][Branch2][Ring1][S][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][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
GFKAGVTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVVGEDNQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRSACKWSPELAAACEIWK
|
O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COP(=O)(O)O
| 8.5
| 5.070581
|
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
| -0.923707
|
[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
VQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRG
|
Fc1cc(CNC(=O)[C@@]2(O)CCN(C2=O)c2ccccc2)cc(c1)Cl
| 0.06
| 7.221849
|
O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
| 0.454066
|
[O][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
| 0.001
| 9
|
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
| 1.592878
|
[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N]
|
NANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
|
CNC(=O)c1cccc(c1)c1ccc2c(c1)N(C[C@@H](N2C(=O)C)C)C(=O)c1ccco1
| 0.79
| 6.102373
|
CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1
| -0.262899
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Branch1][C][C][N][Ring1][#C][C][Branch1][C][C][=O][=C][Ring2][Ring1][O]
|
ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
[NH3+]CCCC[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)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@H](CC)C)CCC(=O)O)CC1=NC=NC1)[C@H](CC)C)CO)CCCNC(=N)N)C)CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(C)C)C
| 11.4
| 4.943095
|
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
| -1.005355
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][O][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][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][N][C][=Branch1][C][=O][C@H1][Branch1][C][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][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][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][Branch2][Ring2][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][O][C@@H1][Branch1][C][C][C][C]
|
KNYARISCTSRYVPENCVTNHQLSEMMDTSDEWIHSRTGISERRIVTQENTSDLCHQVAKQLLEKSGKQASEIDFILVATVTPDFNMPSVACQVQGAIGATEAFAFDISAACSGFVYALSMAEKLVLSGRYQTGLVIGGETFSKMLDWTDRSTAVLFGDGAAGVLIEAAETPHFLNEKLQADGQRWAALTSGYTINESPFYQGHKQASKTLQMEGRSIFDFAIKDVSQNILSLVTDETVDYLLLHQANVRIIDKIARKTKISREKFLTNMDKYGNTSAASIPILLDEAVENGTLILGSQQRVVLTGFGGGLTWGSLLLTL
|
CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC
| 1.6
| 5.79588
|
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br
| -0.459191
|
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][C][Br]
|
ASASYDSEEEEEGLPMSYDEKRQLSLDINRLPGEKLGRVVHIIQSREPSLRDSNPDEIEIDFETLKPTTLRELERYVKSCLQKKQRKP
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])[NH3+])C)CC(C)C)CCCC[NH3+])C
| 95
| 4.022276
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -1.59509
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][O][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][Branch1][C][C][C][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][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][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][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA
|
N=c1[nH]c2cc3=N[C@H](N=c3cc2c(=O)[nH]1)NCC[NH+]1CCOCC1
| 0.035
| 7.455932
|
N=c1[nH]c(=O)c2cc3c(cc2[nH]1)=N[C@@H](NCC[NH+]1CCOCC1)N=3
| 0.603984
|
[N][=C][NH1][C][=Branch1][C][=O][C][=C][C][C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][O][=N][C@@H1][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][P]
|
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
|
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H](C(C(=O)NCCc1ccccc1)(F)F)O)C(C)C)C
| 9.5
| 5.022276
|
CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1
| -0.954643
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
FDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CCCC[NH3+])CCC4)CCC3)[C@H](CC)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=N)N)O1)CC(=O)O
| 0.000051
| 10.29243
|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1O[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
| 2.420611
|
[C][C][C@H1][Branch1][C][C][C@@H1][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][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][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][C][S][S][C][C@H1][Branch1][#Branch1][N][C][Ring2][Branch1][=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][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][O][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][Ring2][Branch1][=Branch1]
|
LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
O=C1Nc2c(C1)cc(cc2)Nc1ncncc1Cl
| 9.3
| 5.031517
|
O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1
| -0.948725
|
[O][=C][C][C][=C][C][Branch1][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=C][N][Ring1][P]
|
DPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERSN
|
[NH3+]CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C
| 0.067
| 7.173925
|
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)[C@H]1C(=O)NO
| 0.423374
|
[C][C][Branch1][C][C][S][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][C][#C][C][NH3+1][C][=C][Ring1][N][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][O]
|
QPVVKSLLNSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVGIKPL
|
CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C
| 0.098
| 7.008774
|
CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N
| 0.317603
|
[C][C][Branch1][C][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N]
|
LPPRPWITLKERDQSASFTVMCYNVLCDKYATRQLYGYCPSWALNWEYRKKGIMEEIVNCDADIISLQEVETEQYFTLFLPALKERGYDGFFSPKSRAKIMSEQERKHVDGCAIFFKTEKFTLVQKHTVEFNQVAMANSDGSEAMLNRVMTKDNIGVAVVLEVHKELFKQLLIVANAHMHWDPEYSDVKLIQTMMFVSEVKNILEKASSRPNSIPLVLCADLNSLPDSGVVEYLSNGGVADNHKDFKELRYNECLMNFSCEGRITHGFQLKSAYENNLMPYTNYTFDFKGVIDYIFYSKTHMNVLGVLGPLDPQWLVENNITGCPHPHIPSDHFSLLTQLELHP
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@@H]1O[C@@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
| 3,370
| 2.47237
|
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O[C@@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@@H]([NH3+])C[C@@H]([NH3+])[C@@H]3O)[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
| -2.587723
|
[NH3+1][C][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@@H1][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@@H1][Branch1][C][NH3+1][C][C@@H1][Branch1][C][NH3+1][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
|
GTIYPRNPAMYSEEARLKSFQNWPDYAHLTPRELASAGLYYTGIGDQVQCFACGGKLKNWEPGDRAWSEHRRHFPNCFFVLGR
|
COc1ccc2c(c1CN1c3ccccc3OC3([C@@H](C1=O)NC(=O)[C@@H]([NH2+]C)C)CCOCC3)ccc(c2)C(=O)O
| 0.018
| 7.744727
|
C[NH2+][C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2
| 0.788942
|
[C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][N][C][C][O][C][C][Ring1][=Branch1]
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Clc1ccc(cc1Cl)OCc1nnn[nH]1
| 330
| 3.481486
|
Clc1ccc(OCc2nnn[nH]2)cc1Cl
| -1.941438
|
[Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N][Cl]
|
SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTM
|
COc1ccc2c(c1)nc(c(n2)C)O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1
| 0.0071
| 8.148742
|
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
| 1.047692
|
[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][Branch1][O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)c1ccc(c(c1)C[NH2+]CC[NH2+]Cc1cc(ccc1O)C(=N)N)O
| 0.24
| 6.619789
|
N=C(N)c1ccc(O)c(C[NH2+]CC[NH2+]Cc2cc(C(=N)N)ccc2O)c1
| 0.068479
|
[N][=C][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][NH2+1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][C][=C][Ring1][=Branch2][O][=C][Ring2][Ring1][#Branch1]
|
VIIYELNLQGTTKAQYSTFLKQLRDDIKDPNLHYGGTNLPVIKRPVGPPKFLRVNLKASTGTVSLAVQRSNLYVAAYLAKNNNKQFRAYYFKGFQITTNQLNNLFPEATGVSNQQELGYGESYPQIQNAAGVTRQQAGLGIKKLAESMTKVNGVARVEKDEALFLLIVVQMVGEAARFKYIENLVLNNFDTAKEVEPVPDRVIILENNWGLLSRAAKTANNGVFQTPLVLTSYAVPGVEWRVTTVAEVEIGIFLNVD
|
CO[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(O)O[NH2+]OCCCCCCO[P@](=O)(OC[C@@H]3[C@@H](O[P@@](=O)(OC[C@@H]4[C@@H](O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)O)C[N@@H+](C4)CC1=CN=C2C1=NC=N[C@H]2N)O)[C@@H](OC)[C@@H](O3)n1cnc2c1[nH]c(=N)[nH]c2=O)O)OC)n1cnc2c1ncnc2N
| 0.0087
| 8.060481
|
CO[C@@H]1[C@@H]2O[P@@](=O)(O)O[NH2+]OCCCCCCO[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=N)[nH]c54)[C@H](OC)[C@@H]3O[P@](=O)(O)OC[C@H]3C[N@@H+](CC4=CN=C5C4=NC=N[C@H]5N)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(=N)[nH]c54)[C@H](OC)[C@@H]3O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
| 0.991166
|
[C][O][C@@H1][C@@H1][O][P@@][=Branch1][C][=O][Branch1][C][O][O][NH2+1][O][C][C][C][C][C][C][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][Ring1][O][C][C@@H1][Ring2][Ring1][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][C][N@@H1+1][Branch1][S][C][C][=C][N][=C][C][Ring1][Branch1][=N][C][=N][C@H1][Ring1][=Branch1][N][C][C@@H1][Ring1][S][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][Ring1][O][C][C@@H1][Ring2][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Ring2][#Branch1][O][O][C@H1][Ring2][#Branch1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2]
|
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA
|
O=C(Nc1ccccc1C(=O)O)NCc1ccccc1
| 500
| 3.30103
|
O=C(NCc1ccccc1)Nc1ccccc1C(=O)O
| -2.05701
|
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVASGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
|
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C)C)[NH3+]
| 0.2
| 6.69897
|
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])B(O)O
| 0.11919
|
[C][C][Branch1][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][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][B][Branch1][C][O][O]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)[C@@H]1C=CNC=C1
| 0.00074
| 9.130768
|
O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl
| 1.676628
|
[O][=C][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][=Branch2][C][C][=C][N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
SVSANFIPKVYKKDEKEKAKIREALNESFLFNHLNKKEFEIIVNAFFDKNVEKGVNIINEGDYGDLLYVIDQGEVEIYKTKENNKKEVLTVLKSKDVFGELALLYNSKRAATATALTKCHLWALDRESFTYIIKDMVAKKRKMYEDILSHVNILKDMDPYERCKVADCLKSKSYNDGEIIIKEGEEGDTFFILIDGNAVASKDNKVIKTYTKGDYFGELALLKNKPRAATIKAQNFCQVVYLDRKSFKRLLGPIEDILHRNVENYKKVLNELGLDTTCIDEN
|
O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N
| 0.0012
| 8.920819
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O
| 1.542167
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][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]
|
DREDLVYQAKLAEQAERYDEMVESMKKVAGMDVELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEENKGGEDKLKMIREYRQMVETELKLICCDILDVLDKHLIPAANTGESKVFYYKMKGDYHRYLAEFATGNDRKEAAENSLVAYKAASDIAMTELPPTHPIRLGLALNFSVFYYEILNSPDRACRLAKAAFDDAIAELDTLSEESYKDSTLIMQLLRDNLTLWT
|
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)NCC(=O)O)Cc1ccccc1)CCC(=O)O)COP(=O)(O)O)Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)[NH3+]
| 1.55
| 5.809668
|
N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
| -0.45036
|
[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][NH3+1][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][O][C][O][P][=Branch1][C][=O][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][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
|
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1
| 0.05012
| 7.299989
|
COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
| 0.504111
|
[C][O][C][=C][C][=C][Branch1][O][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1]
|
IRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCC[NH+](Cc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CCC
| 9.1
| 5.040959
|
CCC[NH+](CCC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
| -0.942678
|
[C][C][C][NH1+1][Branch1][Ring2][C][C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][O]
|
GPLGSDDVEWVVGKDKPTYDEIFYTLSPVNGKITGANAKKEMVKSKLPNTVLGKIWKLADVDKDGLLDDEEFALANHLIKVKLEGHELPADLPPHLVPPSKRRHE
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)Cc1ccc(cc1)O)CCC(=O)O)CO)CC(=O)N)Cc1ccccc1)C
| 245
| 3.610834
|
C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| -1.858597
|
[C][C@H1][Branch2][O][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch2][=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][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][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][=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][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][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]
|
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
|
Oc1ccc(cc1)n1nnc(c1)c1ccc2c(n1)cccc2
| 0.59
| 6.229148
|
Oc1ccc(-n2cc(-c3ccc4ccccc4n3)nn2)cc1
| -0.181706
|
[O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1]
|
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
|
O=c1[nH]c(=O)c2c(n1CCCC[N@H+]1CCC(=CC1)c1ccccc1)cccc2F
| 0.06
| 7.221849
|
O=c1[nH]c(=O)n(CCCC[N@@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12
| 0.454066
|
[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][C][N@@H1+1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][Ring1][#Branch1]
|
LQLTLYQYKTCPFCSKVRAFLDFHALPYQVVEVNPVLRAEIKFSSYRKVPILVAQEGESSQQLNDSSVIISALKTYLVSGQPLEEIITYYPAMKAVNDQGKEVTEFGNKYWLMLNEKEAQQVYSGKEARTEEMKWRQWADDWLVHLISPNVYRTPTEALASFDYIVREGKFGAVEGAVAKYMGAAAMYLISKRLKSRHRLQDNVREDLYEAADKWVAAVGKDRPFMGGQKPNLADLAVYGVLRVMEGLDAFDDLMQHTHIQPWYLRVERAITEA
|
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
| 1,000
| 3
|
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
| -2.249804
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
|
CCCc1sc(nc1CSc1nc(N)cc(n1)N)c1ccc(c(c1)OCCF)OC
| 0.0167
| 7.777284
|
CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
| 0.809793
|
[C][C][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch1][O][C][C][F][=C][Ring1][N][=N][C][=Ring1][P][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.