seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
GSEHYSVIQNSLNDKIVTISCKANTDLFFYQVPGNGNVSLFQQTRNYLERWRIIYDSNKAAYKIKSMNIYNTNLVLTWNAPTHNISAQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSSYIKFIIEDYVISDFKNFTCRISPILAGGKVVQQVSMTNLAVNLYIWNNDLNQKWTIIYNEEKAAYQFFNKILSNGVLTWIFSDGNTVRVSSSAQNNDAQYWLINPVSDNYDRYTITNLRDKTKVLDLYGGQTADGTTIQVFNSNGGDNQKWNIRNPPGSAWSHPQFEK
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,390
| 2.856985
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.339335
|
MGSSHHHHHHSSGLVPRGSHMENLYFQGAGAGAAYHEWKMALFKPADVILDPDTANAILLVSEDQRSVQRAEEPRDLPDNPERFEWHYCVLGCENFTSGRHYWEVEVGDRKEWHIGVCSKNVERKKGWVKMTPENGYWTMGLTDGNKYRALTEPRTNLKLPEPPRKVGIFLDYETGEISFYNATDGSHIYTFPHASFSEPLYPVFRILTLEPTALTICPIP
|
C/C(=CCO[P@@](=O)(O)OP(=O)(O)O)/CO
| 2.3
| 5.638272
|
CC(=CCO[P@@](=O)(O)OP(=O)(O)O)CO
| -0.556311
|
GGSEEALPSAPERLALDYIVPCMRYYGICVVDSFLGAALGGRVLAEVEALKRGGRLRDGQLVSQRAIPPRSIRGDQIAWVEGHEPGCRSIGALMAHVDAVIRHCAGRLGSYKINGRTKAMVACYPGNGLGYVRHVDNPHGDGRCITCIYYLNQNWDVKVHGGLLQIFPEGRPVVANIEPLFDRLLIFWSDRRNPHEVKPAYATRYAITVWYFDADERARAKDKYQLASGQKGVQVPVSQP
|
c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N
| 0.034
| 7.468521
|
N#Cc1ccc(-c2cccc3ncnn23)cc1
| 0.617023
|
MELLILKANAITTILTAVTFCFASGQNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQSTPATNNRARRELPRFMNYTLNNAKKTNVTLSKKRKRRFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELLSAIGGYIPEAPRDGQAYVRKDGEWVLLSTFLGGLVPRGSHHHHHHSAWSHPQFEK
|
CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl
| 0.0074
| 8.130768
|
CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21
| 1.041576
|
MELLILKANAITTILTAVTFCFASGQNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQSTPATNNRARRELPRFMNYTLNNAKKTNVTLSKKRKRRFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELLSAIGGYIPEAPRDGQAYVRKDGEWVLLSTFLGGLVPRGSHHHHHHSAWSHPQFEK
|
CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br
| 0.0078
| 8.107905
|
CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21
| 1.026919
|
IDPNAQLTTAQLQTYGDLSMMEIYRNYHYAFTQQLMGCWNTTNYGGRHTLDNNEMSRIWTSFYTQSLKNIIDAQYRTAEDAEKVNINSVLRIYRVYLMSIITDTYGDAPFSEAGLGFLEGKFNPKYDKQEDIYNAFFLELEDAVNKIDPTKDKVTGDLIYAGDVTKWQQLANSLRLRFAMRISSVNPTKAQTEFENALAANGGVITDASSDALIKYMTIAFSFGQEAYSDYRGNSLSQLLFGNDPANNPSYLCSTFFNQLYNSGDPRTFKISRCYYDGLMSATSPDNRVDITQEMIEKGIAFSPRDPGAYSWEPWPTGYDSDICAELAVNNPSVTATMAREVEPKLANNFLKSDNPGVVMTSAEVKFLMAEATVKKWNVGSVSAEDLYKQGVRAAIDFLTDNYGCTATTDAEFDAFIQDKGAFGHTDNQKLEAINTQAWILHFTNPAECWANVRRSGYPKLKSPAEYGFGQYLTGGTEIPVRLCYPVLESSYNKKSYNEAIERMGGTDNWHSLLWWDTEN
|
O(C1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)CO)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC3C(O)C(OC(C3O)CO)O)OC(C2O)CO)OC(C1O)CO
| 294.98526
| 3.5302
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O
| -1.907752
|
MALAKIVFASMTGNTEEIADIVADKLRDLGLDVDVDECTTVDASDFLEADIAIVATYTYGDGELPDEMMDFYEDLADLNLNGKIYGVVGSGDTFYDEFCKAVDDFDRVFVSTGAEKGSECVKVDLSAEEEDIERLEQFAEELAAKVGA
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.083
| 7.080922
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 0.368541
|
VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH
|
CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O
| 0.029
| 7.537602
|
CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@H]2[C@H](O)[C@@H]1NC(C)=O
| 0.661309
|
VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH
|
CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O
| 0.226
| 6.645892
|
CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@H]2[C@H](O)[C@@H]1NC(C)=O
| 0.089652
|
MARVKHFELLTDEGKTFTHVDLYGKYTILFFFPKAGTSGSTREAVEFSRENFEKAQVVGISRDSVEALKRFKEKNDLKVTLLSDPEGILHEFFNVLENGKTVRSTFLIDRWGFVRKEWRRVKVEGHVQEVKEALDRLIEEDLSLNKHIEWRRARRALKKDRVPREELELLIKAAHLAPSCMNNQPWRFVVVDEEELLKKIHEALPGGNYWMKNAPALIAVHSKKDFDCALPDNRDYFLFDTGLAVGNLLVQATQMGLVAHPVAGYDPVKVKEILKIPEDHVLITLIAVGYLGDESELSEKHRELERSERVRKELSEIVRWNL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.068
| 7.167491
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 0.424039
|
SLTTTEVVMENVTAFWEEGGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMMIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLQPDFSSKLMG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 0.84
| 6.075721
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.275872
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 90
| 4.045757
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.577239
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
| 3,300
| 2.481486
|
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -2.58006
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
| 260
| 3.585027
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.872603
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
| 120
| 3.920819
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.657334
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
| 1,370
| 2.863279
|
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
| -2.3353
|
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN
|
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
| 3,600
| 2.443697
|
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
| -2.604285
|
MAKKTSSKGKLPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPRHHHH
|
c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4
| 0.37
| 6.431798
|
NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn[nH]c3)C[C@H]2CS1
| -0.047598
|
MAKKTSSKGKLPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPRHHHH
|
Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(cc4F)F)N
| 13.9
| 4.856985
|
Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
| -1.057178
|
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV
|
C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O
| 0.0088
| 8.055517
|
O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O
| 0.993334
|
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV
|
CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O
| 3.8
| 5.420217
|
CC1(C(=O)O)OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)O)OC2)CO1
| -0.696102
|
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV
|
C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O
| 380
| 3.420216
|
C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O
| -1.97826
|
SRNTPDRRQRAAGDAERTQSMRLQQKINDLKPYVRHARGPIKAYGQAALDRASGAATSVSFAELDATHLDAMVYIENQRNPGLNLKHFRDHYYLIQALQSDGPSAFRAIFPQTCPETGQTLKHHVMADVRLHQGGAPTIIITEPAVIVGARYQQLQRHNLTLEDLSESGVPLSQVAIIETQAAATSDDCVMYSLNYAIKAHKNAAQFDDIHHGLQHGTLSTESESRARTTLGALEASSSYSVMHEGAHAAFGADVLPVDFYKHGASLTQAYYLMKRPDGRMAGRVNSEGHSEAENLVQRNQAFRVKRRELLDDETPSNTQFSASIDGFRLQEIKRVLAAAQR
|
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
| 22.700001
| 4.643974
|
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
| -1.193735
|
MESSTQTKPGSLIVVGTGIESIGQMTLQALSYIEAASKVFYCVIDPATEAFILTKNKNCVDLYQYYDNGKSRMDTYTQMAELMLKEVRNGLDVVGVFYGHPGVFVNPSHRALAIARSEGYQARMLPGVSAEDCLFADLCIDPSNPGCLTYEASDFLIRERPVNVHSHLILFQVGCVGIADFNFSGFDNSKFTILVDRLEQEYGPDHTVVHYIAAMMPHQDPVTDKFTIGQLREPEIAKRVGGVSTFYIPPKARKDINTDIIRLLEFLPAGKVPDKHTQIYPPNQWEPDVPTLPPYGQNEQAAITRLEAHAPPEEYQPLATSKAMTDVMTKLALDPKALAEYKADHRAFAQSVPDLTPQERAALELGDSWAIRCAMKNMPSSLLEAA
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 6.88
| 5.162412
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.861375
|
MTADGPRELLQLRAAVRHRPQDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
|
CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)C[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
| 4.2
| 5.376751
|
CC(=O)N[C@H]1[C@@H](C[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -0.723967
|
MTADGPRELLQLRAAVRHRPQDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI
|
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(CP(=O)(O)O)O)O)O
| 530
| 3.275724
|
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -2.070891
|
SSTHRKFGGSGGSPFSGSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY
|
O(CC1C(O)C(OC2C(OC3C(OC4C(O)C(O)C(O)C(CO)O4)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C(O)O1)C1C(O)C(OC2C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C2C(OC3C(O)C(O)C(O)C(CO)O3)[O+]12
| 0.51
| 6.29243
|
OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(COC5C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C6C(OC7OC(CO)C(O)C(O)C7O)[O+]56)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| -0.136944
|
GSNSSIKKIYNDIQEKVINYSDTIDLADGNYVVRRGDGWILSRQNQILGGSVISNGSTGIVGDLRVNDNAIPYYYPTPSFNEEYIKNNIQTVFTNFTEANQIPIGFEFSKTAPSNKNLYMYLQYTYIRYEIIKVLQHEIIERAVLYVPSLGYVKSIEFNPGEKINKDFYFLTNDKCILNEQFLYKKILET
|
O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])CC1O)C
| 500
| 3.30103
|
CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| -2.054668
|
GSHMRKYDVSLTPSGIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVNNISDSVSFIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYIGYWLGANFQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATALRCGFTLEGVLQKAEILNGVSYDQNIYSKVIG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
| 1,030
| 2.987163
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.255881
|
QPYNPCKPQEVIDTKCMGPKDCLYPNPDSCTTYIQCVPLDEVGNAKPVVKPCPKGLQWNDNVGKKWCDYPNLSTCPVKT
|
O=C(NC1C(O)C(OC2C(NC(=O)C)C(O)C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)OC1OC1C(O)C(NC(=O)C)C(OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(O)OC3CO)OC2CO)OC1CO)C
| 6.73
| 5.171985
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6NC(C)=O)C(O)C5NC(C)=O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
| -0.855238
|
KETTSFVFTRFSPDPQNLLLQGDTVVTSSGHLQLTQVKDGEPVYSSLGRALYYAPIHIWDSNTDTVANFVTSFSFVIDAPNKAKAADGLAFFLAPVDTEPQKPGGLLGLFHDDRHNKSNHIVAVEFDTFKNSWDPEGTHIGINVNSIVSRKTISWDLENDEVANVVISYQASTKTLTASLVYPSSSTSYILNDVVDLKQILPEYVRVGFTAASGLSKDHVETHDVLAWTFDSDLPDPSSDDCN
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O
| 5.45
| 5.263604
|
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
| -0.796503
|
GSHMITLTTDFGLKGPYVGEMKVAMLRINPNAKIVDVTHSVTRHSILEGSFVMEQVVKYSPKGTVHVGVIDPGVGTERRAIVIEGDQYLVVPDNGLATLPLKHIKVKSVYEIIPDKIRKFTGWEISSTFHGRDIFGPAGALIEKGIHPEEFGREIPVDSIVKLNVEPRKEGDVWILKVIYIDDFGNVILNLENYEKPRTVELLDFNLRLPYLETYGLVEKGEMLALPGSHDYLEIAVNMGSAAERLNVKVGDELRVRLL
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 3.6
| 5.443697
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.681049
|
GNSDDARTSIEQRSNAVSQVLLGIFSYVRWPKEPAVLQLCVVGPTEYADGLLRGMVQANGRRVHAERRAVDNPDLGTLCNVIYLGVVDERERQQVFRSLAGHPVLSISERGTECSVGSMFCLNVGGPRITFEANLDSIARSGVRVHPSVLKLARRQATP
|
Cc1c(c(c(cn1)CO)CO)O
| 35,200
| 1.453457
|
Cc1ncc(CO)c(CO)c1O
| -3.239108
|
CDQKVADTTQASQKLAEPITVKHALGTTVIDHLPQRVAVLDMNEADFLDQLNVPIMGMPKDYVPHFLEKYKKDAQIQDLGAIVQPNMERIYALKPDLILMTPLHVNQYQELSKIAPTIHYDINFNNSESNHIGLVKDHMMTLGKIFNKEDLARQKVSELDEQVKQVQAVTANRPERALVVLHNNGAFSNFGIQSRYGFIFNAFGVKPASGVVDTSLHGQPISSEFIKKADPDILYIVDRTAVMEHRPNINAASVENPLLRQTKAWKNGRVIFVDADAWYTTAASPTSLKIVMEDVKKGYQLEHHHHHH
|
C[C@H]1[C@@H](C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O
| 0.16
| 6.79588
|
C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c1cccc(O)c1O
| 0.185807
|
MSPAKDVKVYKKILEQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWENADELIRFMSPDAVSDEIIALQAELNQLK
|
c1ccc(cc1)O
| 0.46
| 6.337242
|
Oc1ccccc1
| -0.108216
|
GSHMTEAEYLANYDPKAFKAQLLTVDAVLFTYHDQQLKVLLVQRSNHPFLGLWGLPGGFIDETCDESLEQTVLRKLAEKTAVVPPYIEQLCTVGNNSRDARGWSVTVCYTALMSYQACQIQIASVSDVKWWPLADVLQMPLAFDHLQLIEQARERLTQKALY
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
| 17.9
| 4.747147
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -1.127593
|
GSSHHHHHHSSGLVPRGSHMKVEQAVETEPEPELRQQTEWQSGQRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQAG
|
[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)N
| 30
| 4.522879
|
[H]/N=C(\N)C1(c2cc(Cl)cc(-c3ccc(C(C)(C)O)cc3)c2)CCC1
| -1.271366
|
GSSHHHHHHSSGLVPRGSHMKVEQAVETEPEPELRQQTEWQSGQRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQAG
|
[H]/N=C(C1(CCC1)c2cccc(c2)Cl)/N
| 900
| 3.045758
|
[H]/N=C(/N)C1(c2cccc(Cl)c2)CCC1
| -2.218318
|
GIGDPVTCLKSGAICHPVFCPRRYKQIGTCGLPGTKCCKKP
|
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
| 2.2
| 5.657578
|
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
| -0.543935
|
SMGKLSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMDLSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP
|
CC(=O)NCCCCCCNC(=O)C
| 180
| 3.744728
|
CC(=O)NCCCCCCNC(C)=O
| -1.770223
|
MELESIQCDLSAFPGVKFFRIEAIFRPWRLPFVIDTLSKYGIRGLTNTPVKGVGVQGGSRERYAGTEFGPSNLVDKEKLDIVVSRAQVDAVVRLVAASAYTGEIGDGKIFVHPVAEVVRIRTAETGLEAEKMEGGMEDMMKKKKSAWSHPQFEK
|
C(CC(=O)O)C(=O)C(=O)O
| 38.900002
| 4.41005
|
O=C(O)CCC(=O)C(=O)O
| -1.343698
|
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKN
|
Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C
| 0.0955
| 7.019997
|
Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
| 0.329483
|
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,000
| 3
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.247652
|
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA
|
O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O
| 1,000
| 3
|
CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| -2.247652
|
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 1,800
| 2.744728
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.411301
|
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA
|
O(C1C(O)C(O)(CO)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,370
| 2.863279
|
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
| -2.3353
|
QIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTARKFIKAS
|
CCNc1cc(nc2n1ncc2)c3cccnc3
| 689
| 3.161781
|
CCNc1cc(-c2cccnc2)nc2ccnn12
| -2.143937
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl
| 0.078
| 7.107905
|
O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
| 0.38584
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1cc2c(cc1Nc3ccc(cc3Cl)[N+](=O)[O-])NC(=O)N2
| 5
| 5.30103
|
O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1
| -0.77251
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1cc2c(cc1Nc3c(cncn3)Cl)CC(=O)N2
| 9.3
| 5.031517
|
O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1
| -0.945289
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
| 88
| 4.055517
|
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
| -1.570982
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1ccc(cc1)Nc2c(cnc(n2)N)Cl
| 68
| 4.167491
|
Nc1ncc(Cl)c(Nc2ccccc2)n1
| -1.499198
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1ccc(cc1)Nc2ncnc(n2)N
| 1,200
| 2.920819
|
Nc1ncnc(Nc2ccccc2)n1
| -2.298413
|
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
|
c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2
| 0.13
| 6.886056
|
O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]
| 0.243617
|
MRGSHHHHHHGSHDLPCLNLEPPKMLKLSPLLRALQDRGPIHRVRTPAGDEAWLVTRHAELKQLLHDERIGRTHPDPPSAAQYVRSPFLDLLISDADAESGRRQHAETRRLLTPLFSARRVLEMQPKVEEAADTLLDAFIAQGPPGDLHGELTVPFALTVLCEVIGVPPQRRAELTTLLAGIAKLDDREGAVRAQDDLFGYVAGLVEHKRAEPGPDIISRLNDGELTEDRVAHLAMGLLFAGLDSVASIMDNGVVLLAAHPDQRAAALADPDVMARAVEEVLRTARAGGSVLPPRYASEDMEFGGVTIRAGDLVLFDLGLPNFDERAFTGPEEFDAARTPNPHLTFGHGIWHCIGAPLARLELRTMFTKLFTRLPELRPELPVEQLRLKEGQLSGGFAELRVVW
|
C[C@@H]1CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](CC=CC=CC(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
| 4
| 5.39794
|
C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC=CC=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O
| -0.710383
|
MHHHHHHNEIVVKGARVHNLKNITVRIPKNRLVVITGVSGSGKSSLAMDTIYAEGQRRYLESLSTYARQFLGNLKKPDVDEIEGLSPAIAIDQKTVSHNPRSTVGTVTEIYDYLRVLYARIGKKINGLNIHEFTELSISEELEFLKNLNLTEREREIVGELLKEIEKRLEFLVDVGLEYLTLSRSATTLSGGESQRIRLATQIGSGLTGVIYVLDEPTIGLHPRDTERLIKTLKKLRDLGNTVIVVEHDEEVIRNADHIIDIGPGGGTNGGRVVFQGTVDELLKNPDSSLTGEYLSGKRKITVNKTRRLPYASLKIKGVRHNNLKNIDVEIPLGVFVCVTGVSGSGKSSLVMETLYPALMNLLHKTKLPAGEFDSIEGHENIDKMIAIDQSPIGRTPRSNPATYTKVFDEIRSLFAMTPAAKARGYNKSRFSFNLKGGRCEACQGQGYVKIEMLFLPDVYVECDVCKGKRYNRETLEITYKGKNISDILDMTVDEALEFFKNIPSIKRTLQVLHDVGLGYVKLGQPATTLSGGEAQRIKLASELRKRDTGRTLYILDEPTVGLHFEDVRKLVEVLHRLVDRGNTVIVIEHNLDVIKNADHIIDLGPEGGKEGGYIVATGTPEEIAKNPHSYTGRFLKNVL
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 0.1
| 7
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.316664
|
MGHHHHHHENLYFQMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
|
CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3
| 0.81
| 6.091515
|
CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
| -0.265747
|
HMDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDL
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
| 330
| 3.481486
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -1.938981
|
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD
|
c1ccc(c(c1)c2cccnc2)C(=O)O
| 0.9
| 6.045757
|
O=C(O)c1ccccc1-c1cccnc1
| -0.295081
|
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD
|
c1ccc(cc1)C(=O)O
| 29.1
| 4.536107
|
O=C(O)c1ccccc1
| -1.262886
|
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD
|
Cc1ccsc1C(=O)O
| 19.6
| 4.707744
|
Cc1ccsc1C(=O)O
| -1.152853
|
QPWKALDAEQALYVYKRCYEDHLPSGSDRKTYMTLWNAWRLEPNDAITHCYAKCVLTGLQIYDPQENAFKSDRIPVQYQAYKTITQSKQKEVTEYQKALAAANAKSGSCVDLYNAYLPVHNRFVNLSRQLYHGTVEGAAKIYAAMPEIKQKGESFHAYCEKRAWKGNKQSEWKNGRRYKLTGSPELKDAIDCIFRGLRYMDDTGLKVDEIVRDFNLINKSELEPEVRSVLASCKGSEAYDYYVCLVNSRLKQHFKNAFDFHELRSADYAYLLRGKVYENPEKVKEEMKKLNTTVHF
|
CCCCC[C@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CC=C/CCCC(=O)O)CO2)O
| 0.098
| 7.008774
|
CCCCC[C@@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CO[C@@H]1C2
| 0.322289
|
QGQLVQSGATTTKPGSSVKISCKTSGYRFNFYHINWIRQTAGRGPEWMGWISPYSGDKNLAPAFQDRVNMTTDTEVPVTSFTSTGAAYMEIRNLTSDDTGTYFCAKGLLRDGSTWLPYLWGQGTLLT
|
COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO
| 0.002
| 8.69897
|
COc1cnc(-c2csc(C(=O)NCCO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(C(C#N)c4ccccc4)CC3)c12
| 1.405838
|
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFNGEAAGISKMATNIQAQFEKLMVKVPPKELPAGTNVA
|
CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[C@@H]4CCCO4
| 4.8
| 5.318759
|
CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21
| -0.761144
|
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFNGEAAGISKMATNIQAQFEKLMVKVPPKELPAGTNVA
|
c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6
| 5
| 5.30103
|
O=C1c2ccccc2Sc2cc(-c3noc(-c4cnccn4)n3)ccc2N1C1CC1
| -0.77251
|
MASHGKQFTLYTHNSGPNGWKVAIVLEELGLSYEPVFLDLMKGEHKAPEYLKINPNGRVPALIDHKNNNYTVWESNAVTQYLVDKYDNDRKISVAPGTNEYYTQLQWLYFQASGQGPYYGQAAWFSVYHPEKIPSAIERYRNEIKRVLGVLESTLSKQEWLVGNKATVADFSFLTWNDIAANLLLENFRFEEEFPATAKWNKKLLERPAIAKVWEEKAKAAAH
|
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 0.53
| 6.275724
|
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
| -0.147654
|
EAQRQFARVKLPARIRYIGANREGVDARLLDLSAGGFAFTASGAPIQPGDLYKGKMLFQVDSISFSLEVEFQVRSVDPASRAVGCEFQNLKPREVAALRYLITSYLAGERQA
|
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N
| 0.73
| 6.136677
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -0.236794
|
EAQRQFARVKLPARIRYIGANREGVDARLLDLSAGGFAFTASGAPIQPGDLYKGKMLFQVDSISFSLEVEFQVRSVDPASRAVGCEFQNLKPREVAALRYLITSYLAGERQA
|
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N
| 3.13
| 5.504456
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -0.642098
|
MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDPSSDWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL
|
C(CCC(=O)O)CC(=O)O
| 0.55
| 6.259637
|
O=C(O)CCCCC(=O)O
| -0.157967
|
MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDPSSDWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL
|
C(CC(=O)C(=O)O)CC(=O)O
| 1.6
| 5.79588
|
O=C(O)CCCC(=O)C(=O)O
| -0.455272
|
EVQLQESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGTTEYNAAFISRLSISKDNSKSQVFFKMNSLQTNDTAIYFCVRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
O=C([O-])C1(OC=CC)OC(C(O)CO)C(O)C(OC2(C(=O)[O-])OC(C(O)CO)C(O)C(OC3(C(=O)[O-])OC(C(O)CO)C(O)C(O)C3)C2)C1
| 0.781
| 6.107349
|
CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1
| -0.255596
|
EVQLQESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGTTEYNAAFISRLSISKDNSKSQVFFKMNSLQTNDTAIYFCVRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
[P+](OC1OC(C(O)C(O)C1[N+])COC1OC(C(O[P+]([O-])([O-])[O-])C(O)C1[N+])COC1(OC(C(O)C(OC2(OC(C(O)C(O)C2)C(O)COC2(OC(C(O)C(O)C2)C(O)CO)C(=O)[O-])C(=O)[O-])C1)C(O)CO)C(=O)[O-])([O-])([O-])[O-]
| 0.37
| 6.431798
|
[N+]C1C(O[P+]([O-])([O-])[O-])OC(COC2OC(COC3(C(=O)[O-])CC(OC4(C(=O)[O-])CC(O)C(O)C(C(O)COC5(C(=O)[O-])CC(O)C(O)C(C(O)CO)O5)O4)C(O)C(C(O)CO)O3)C(O[P+]([O-])([O-])[O-])C(O)C2[N+])C(O)C1O
| -0.047598
|
APSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGETQQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLKLVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGMISHLLGTGAVDQLTRLVLVNALYFNGQWKTPFPDSSTHRRLFHKSDGSTVSVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPLSALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQADFTSLSDQEPLHVALALQKVKIEVNESGTVASSSTAVIVSARMAPEEIIIDRPFLFVVRHNPTGTVLFMGQVMEP
|
c1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F
| 0.022
| 7.657578
|
O=C(NC[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1
| 0.738223
|
MAEVQLVESGGGLVQTGDSLRLSCAASGRTYTPYAMAWFRQAPGKEREFVAGIGGIDGTAAYADSVRGRATISRDSAKKTVYLQMNSLKPEDTAVYSCATRASMQVLTSPRVYPIWGRGTQVTVSSPG
|
c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
| 0.0016
| 8.79588
|
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
| 1.467965
|
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHGASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFDLQPIHVGFNGTTVAAA
|
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
| 0.56
| 6.251812
|
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
| -0.162984
|
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHGASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFDLQPIHVGFNGTTVAAA
|
c1ccc(c(c1)C(=O)O)NCc2ccco2
| 2.37
| 5.625252
|
O=C(O)c1ccccc1NCc1ccco1
| -0.564658
|
XGEIAKSLKEIAKSLKEIAWSLKEIAKSLKGX
|
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
| 0.6
| 6.221849
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
| -0.182192
|
GPKAEEEMSNELQNLDVQGKSKATGTGLVYVDAFTRFHCLWDASHPECPARVSTVMEMLETEGLLGRCVQVEARAVTEDELLLVHTKEYVELMKSTQNMTEEELKTLAEKYDSVYLHPGFFSSACLSVGSVLQLVDKVMTSQLRNGFSINRPPGHHAQADKMNGFCMFNNLAIAARYAQKRHRVQRVLIVDWDVHHGQGIQYIFEEDPSVLYFSVHRYEDGSFWPHLKESDSSSVGSGAGQGYNINLPWNKVGMESGDYITAFQQLLLPVAYEFQPQLVLVAAGFDAVIGDPKGGMQVSPECFSILTHMLKGVAQGRLVLALEGGYNLQSTAEGVCASMRSLLGDPCPHLPSSGAPCESALKSISKTISDLYPFWKSLQTFEGGPLSEVSPLPAPVCAEVKVSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLRVNIPESLRLSLPSPKPKGKCTPGGKGKKSPRQS
|
C[C@@H](/C=C(C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C
| 0.00988
| 8.005243
|
CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
| 0.961104
|
MGSSHHHHHHSSGLVPRGSHMSLPAHDVTVEMEADAVLDAEIALGKALPPVTGALRTILLTGATGFLGAFLLEELCRRTDARIYCLVRSKTEQEGMNRIRKNLESYSLWNEALAPRIVPVRGDIGQPLLGLSEKEFQRLSEEIDAIYHNGALVNFLYPYESMRAANVLGTREILRLATRTRIKPLHYVSTVSVLPLGRKAPIREDEPLEGPSSLVGGYAQSKWVAEKLVREASRRGLPVTILRPGRVTGHSRTGAWNTDDLVCRTLKGCVRMGVAPSVDALLDLTPVDYVSSAIVDLSMRPESIGQTYHLVNPQFVRADEMWNYMRAFGYGLRVLPYDQWLSELGSAASSDSELGDLLMFLQQVPPEDRSVGGPRMVVCDSGDTLKALGGTGTSCPSVDASLISTYLSSLVHRGFLKAPE
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
| 45
| 4.346787
|
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
| -1.384255
|
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDL
|
Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl
| 0.00017
| 9.769551
|
Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
| 2.092165
|
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDL
|
CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl
| 0.34
| 6.468521
|
CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O
| -0.024056
|
MGSSHHHHHHSSGLVPRGSHMMSCGGSSSHQSTKDSTATDTLALSADSIFNIVEEQTFQYFWDGAEPVSGMARERYHVDGNYPENDMNVVTSGGSGFGVMALLVGIERGYISREQGLERLMKIVSFLEKADRFHGAWPHWLYGETGKVKPFGQKDNGGDLVETSFMIQGLLCVRQYFANGNEQEKALAARIDQLWKAVEFSWYRNGKNVLYWHWSPNYKWQMNFPVTGYNECLIMYILAAASPTHGIPAEVYHEGWAKSGAIKDSINAYGHTLKLSHNFAKEYGGPLFWSHYSYLGLDPHGLKDRYADYWENNLNHVLINREWCIQNPKHYKGYGPDSWGLTASYSVKGYAAHAPGENNDLGVISPTAALSSMPYTPEYSKQAMVHWYNDMRTKIFGKYGFYDAFSETENWYPQQYLAIDQGPIVVMMENYRSGLLWKLFMSCPEVQAGLKKLDFQSPYLK
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1
| 1,900
| 2.721246
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -2.426355
|
GHMASDTFTLNTPAYAANNVYDLKNAQTVELTCSQPDYGFPAATTYTVQASFEQDFIEATDESKANYTVLESTSPTAKINVDASELNNALLDLWTAVNGEQAELPTEPVAVYIRLKANITSSGKGVCFSNVIELPNVLISKSTSSLTPPKTMFIVGSMLDTDWKVWKPMAGVYGMDGQFYSMIYFDANSEFKFGTKENEYIGINDNRVTVTDKAGAGVSGSDNFVVENAGWYLFYVKAAVKGDDYQFTITFYPAEVYLFGNTTGGSWAFNDEWKFTVPATKDGNFVSPAMTASGEVRMCFKTDLDWWRTEFTLHDGEIFYRDFNLIDSWTEKGDGYSIQGSAGNVIHLNFTAGTGEKK
|
OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2
| 86.959999
| 4.06068
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| -1.567672
|
MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
| 60.5
| 4.218245
|
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
| -1.466661
|
MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
| 65.300003
| 4.185087
|
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
| -1.487918
|
AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISFNHH
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C
| 40.150002
| 4.396315
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
| -1.352504
|
MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVLMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTINAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYITKAYGKHDKK
|
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
| 92
| 4.036212
|
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -1.583358
|
MKHHHHHHAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYSESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
| 5
| 5.30103
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -0.77251
|
MDLTINYKSTLGDDVAAYIYKETNKPAGEWPGKTMTATAGHEGWYTMHLTLDNSTDYSLILNDDGHGNQLKDVTLSTKGKAEAEYWFDGSLSETKPADWKYVTTIHYLASGMGSTIYNYMWGADASATGAGVGKEWPGGQISANADHLGWYDVVYTQDVKQNFSCIFNNNNGTQTDNIDVSVTSTSTELWVTGTKGDTTVYKTAPDSWE
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC(C2O)CO)O)OC(C1O)CO
| 500
| 3.30103
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(CO)C4O)C3O)C2O)C(O)C(O)C1O
| -2.054668
|
MDLTINYKSTLGDDVAAYIYKETNKPAGEWPGKTMTATAGHEGWYTMHLTLDNSTDYSLILNDDGHGNQLKDVTLSTKGKAEAEYWFDGSLSETKPADWKYVTTIHYLASGMGSTIYNYMWGADASATGAGVGKEWPGGQISANADHLGWYDVVYTQDVKQNFSCIFNNNNGTQTDNIDVSVTSTSTELWVTGTKGDTTVYKTAPDSWE
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 500
| 3.30103
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O
| -2.054668
|
ATSWTMTAEQPDANYLTQNARQFADEVKAATAGALEIKVQSNSTLLKRPEVKRGVQQGVVQIGEVLVSALGNEDPLFEIDSVPFLASSFNESEKLWKATRPLLAQRLDKQGIVLVYGSPWPPQGIYTKKPVAALADLKGTRFRAYSASTSHMAALMGAVPTTVQTPEVPQAFSTGVIDAMLTSPATGVDSQAWDYVKYYYDAQAFIPQSFVIANKRAFQRLPAEVRQAVLDAGAKAEIRGWQTARAKTRELTDTLARNGMSVEPLPPQLAKELQAIGATMVSDWSKKAGADGQQLLDAYRK
|
C1CC(=O)N[C@@H]1C(=O)O
| 0.3
| 6.522879
|
O=C1CC[C@@H](C(=O)O)N1
| 0.010792
|
SEFELGAPAGRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDVDRAIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFVASARPGRYRAVIDDGSHTRAADIRKDASGTSVIVVDPLRKEKDESAYVDYADNVNMEFGEHAKCAFIPVDIQKSFFDARILSLSLALKMHDKDDAFAAFHETLRNGGDPSHHVSRAQQTEELGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHPEQSTVPVNKRNETLGERTTRHLVKRKVRNRADSEGRVTSGETKEITFSNSVEQKRIALLNRAASYVNSAPPPVVMRMAKLLQDSLLDTN
|
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
| 57.200001
| 4.242604
|
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
| -1.451044
|
TKVKRDISAFQKVIQDISLAVNKFNVDIERYVGGDASHLLADGNVLIKATLDGVQSLQNEPPLSSMEALALVGPVQDLSNQILLAIQNLIDKKEPLVQAGFGGKVENNLRQQEEAAQKLSELVSTKVPHELADISRQLSDGIAAGIKKGIDAFAGTGPA
|
CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)O
| 0.064
| 7.19382
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
| 0.440918
|
GSAMAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKEERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNNTRYLLNIVGGRNVQVTPENEANQARWKPTLQQVKL
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
| 131
| 3.882729
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -1.681753
|
GSAMAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKEERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNNTRYLLNIVGGRNVQVTPENEANQARWKPTLQQVKL
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 152
| 3.818156
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.723149
|
FHLGKCPNPPVQENFDVNKYPGRWYEIEKIPTTFENGRCIQANYSLMENGKIKVLNQELRADGTVNQIEGEATPVNLTEPAKLEVKFSWFMPSAPYHILATDYENYALVYSCTSISQSFHVDFAWILARNVALPPETVDSLKNILTSNNIDVKKMTVTDQVNCPKLSAHHHHHH
|
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
| 1
| 6
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -0.324415
|
TPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
O=C([O-])CCC([N+])C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)CCCC[N+])C
| 0.207
| 6.68403
|
CC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NC(CCCC[N+])C(=O)N1CCCC1C=O
| 0.114102
|
PQPPKVLSTPLEIAANLRQLQESHDPLIITFHDRSHRFQSYVVHVDRESNTLALDEMIPRDGEKFIENGEHFRVEGFHDGVRIAWECDHALKISEVDGHRCYSGPLPQEVTYHQRRNAFRAALKLSQLVDIILDGAHLKGNGAMRGKLLDISATGCKLRFEGNVEDRLQLGQVYERFKAGNPLGLVDTMVELRHLHYEERINTTFAGVRFHNLSGQAQRKIESFVYQLQRE
|
O=P1([O-])OC2C(O)C(n3c4N=C(N)NC(=O)c4nc3)OC2COP(=O)([O-])OC2C(O)C(n3c4N=C(N)NC(=O)c4nc3)OC2CO1
| 0.165
| 6.782516
|
Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C(COP(=O)([O-])OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1
| 0.17724
|
GSSMNAKEILVHSLRLLENGDARGWCDLFHPEGVLEYPYAPPGWKTRFEGRETIWAHMRLHPEHVTWRFTDVQFYETADPDLAIGEYHGDGVVTVSGGKYAADYITVLRTRDGQILLLRVFWNPLRILEAAG
|
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
| 0.498
| 6.302771
|
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
| -0.130315
|
GGKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIAYSEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVKGIGSGKVLKSGPQDHVFIYFTNHGSTGILVFPNEDLHVKDLNETIHYMYKHKMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKRSTYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTQTSHVMQYGNKTISTMKVMQFQGMK
|
c1cc(c2c(c1N)non2)N3CCOCC3
| 0.7
| 6.154902
|
Nc1ccc(N2CCOCC2)c2nonc12
| -0.225111
|
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.