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
|
|---|---|---|---|---|---|
GPSSPMDSSRRQYQEKYKQVEQYMSFHKLPPDTRQRIHDYYEHRYQGKMFDEESILGELSEPLREEIINFNCRKLVASMPLFANADPNFVTSMLTKLRFEVFQPGDYIIREGTIGKKMYFIQHGVVSVLTKGNKETKLADGSYFGEICLLTRGRRTASVRADTYCRLYSLSVDNFNEVLEEYPMMRRAFETVALDRLDRIGKKNSILLH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
| 0.83
| 6.080922
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O
| -0.272538
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CC(C)C[C@@H](C(=O)O)N
| 0.02
| 7.69897
|
CC(C)C[C@H](N)C(=O)O
| 0.764759
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
| 64.800003
| 4.188425
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| -1.485777
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CN(C)CCCN1c2ccccc2CCc3c1cccc3
| 2,090
| 2.679854
|
CN(C)CCCN1c2ccccc2CCc2ccccc21
| -2.452891
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
c1ccc2c(c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O
| 0.318
| 6.497573
|
O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
| -0.005432
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
c1cc(ccc1C[C@@H](C(=O)O)N)F
| 0.95
| 6.022276
|
N[C@@H](Cc1ccc(F)cc1)C(=O)O
| -0.310134
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
| 19.700001
| 4.705534
|
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| -1.15427
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
| 5
| 5.30103
|
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
| -0.77251
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CNCC[C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F
| 355,000
| 0.449772
|
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -3.882549
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CSCC[C@@H](C(=O)O)N
| 0.069
| 7.161151
|
CSCC[C@H](N)C(=O)O
| 0.419974
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
C(C(=O)O)N
| 322
| 3.492144
|
NCC(=O)O
| -1.932148
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
| 250
| 3.60206
|
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
| -1.861684
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
C[C@@H](C(=O)O)N
| 0.512
| 6.29073
|
C[C@H](N)C(=O)O
| -0.138034
|
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGTLVPR
|
CNCC[C@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F
| 2,540
| 2.595166
|
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -2.507182
|
SMASLKQQTGREQWASRLGFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIALIGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSFYGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFMIATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFLFSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAVSVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGPIVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITLLGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWGWKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAFQIFFN
|
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
| 4.8
| 5.318759
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| -0.761144
|
MALLAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
|
O(CC(N=C(O)CCCCCCCC=CCC=CCCCCC)C(O)C=CCCCCCCCCCCCCC)C1C(O)C(O)C(O)C(CO)O1
| 0.2
| 6.69897
|
CCCCCC=CCC=CCCCCCCCC(O)=NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC
| 0.12368
|
MALLAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
|
O(CC(N=C(O)CCCCCCCCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCCCCCC)C1C(O)C(O)C(O)C(CO)O1
| 0.25
| 6.60206
|
CCCCCCCCC=CCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
| 0.061553
|
MTFERNKTLYWGGALWSPPSNWNPFTPWNAVAGTIGLVYEPLFLYDPLNDKFEPWLAEKGEWVSNNEYVLTLRKGLRWQDGVPLTADDVVFTFEIAKKYTGISYSPVWNWLGRIERVDERTLKFVFSDPRYQEWKQMLINTPIVPKHIWENKTEEEVLQAANENPVGSGPYYVESWADDRCVFKKNGNWWGIRELGYDPKPERIVELRVLSNNVAVGMLMKGELDWSNFFLPGVPVLKKAYGIVTWYENAPYMLPANTAGIYINVNKYPLSIPEFRRAMAYAINPEKIVTRAYENMVTAANPAGILPLPGYMKYYPKEVVDKYGFKYDPEMAKKILDELGFKDVNKDGFREDPNGKPFKLTIECPYGWTDWMVSIQSIAEDLVKVGINVEPKYPDYSKYADDLYGGKFDLILNNFTTGVSATIWSYFNGVFYPDAVESEYSYSGNFGKYANPEVETLLDELNRSNDDAKIKEVVAKLSEILLKDLPFIPLWYNGAWFQASEAVWTNWPTEKNPYAVPIGWNGWWQLTGIKTLFGIEAKHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(OC(O)C(O)C1O)CO
| 0.0023
| 8.638272
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| 1.366926
|
MTFERNKTLYWGGALWSPPSNWNPFTPWNAVAGTIGLVYEPLFLYDPLNDKFEPWLAEKGEWVSNNEYVLTLRKGLRWQDGVPLTADDVVFTFEIAKKYTGISYSPVWNWLGRIERVDERTLKFVFSDPRYQEWKQMLINTPIVPKHIWENKTEEEVLQAANENPVGSGPYYVESWADDRCVFKKNGNWWGIRELGYDPKPERIVELRVLSNNVAVGMLMKGELDWSNFFLPGVPVLKKAYGIVTWYENAPYMLPANTAGIYINVNKYPLSIPEFRRAMAYAINPEKIVTRAYENMVTAANPAGILPLPGYMKYYPKEVVDKYGFKYDPEMAKKILDELGFKDVNKDGFREDPNGKPFKLTIECPYGWTDWMVSIQSIAEDLVKVGINVEPKYPDYSKYADDLYGGKFDLILNNFTTGVSATIWSYFNGVFYPDAVESEYSYSGNFGKYANPEVETLLDELNRSNDDAKIKEVVAKLSEILLKDLPFIPLWYNGAWFQASEAVWTNWPTEKNPYAVPIGWNGWWQLTGIKTLFGIEAKHHHHHH
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 0.0044
| 8.356547
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 1.186318
|
MTKDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKIIVQDGDNFKTKTNSTFRNYDLDFTVGVEFDEHTKGLDGRNVKTLVTWEGNTLVCVQKGEKENRGWKQWVEGDKLYLELTCGDQVCRQVFKKK
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
| 0.05
| 7.30103
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
| 0.509648
|
MHHHHHHGSEEQEKALNFGIISTESQQNLKPQWTPFLQDMEKKLGVKVNAFFAPDYAGIIQGMRFNKVDIAWYGNLSAMEAVDRANGQVFAQTVAADGSPGYWSVLIVNKDSPINNLNDLLAKRKDLTFGNGDPNSTSGFLVPGYYVFAKNNISASDFKRTVNAGHETNALAVANKQVDVATNNTENLDKLKTSAPEKLKELKVIWKSPLIPGDPIVWRKNLSETTKDKIYDFFMNYGKTPEEKAVLERLGWAPFRASSDLQLVPIRQLALFKEMQSVKDNKGLNEQDKLAKTTAIQAQLDDLDRLNNALSAMSSVSKAVQ
|
C(CP(=O)(O)O)N
| 0.0199
| 7.701147
|
NCCP(=O)(O)O
| 0.766154
|
RLGRQALLFPLCLVLYEFSTYIGNDMIQPGMLAVVEQYQAGIDWVPTSMTAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQNIEQFTLLRFLQGISLCFIGAVGYAAIRESFEEAVCIKITALMANVALIAPLLGPLVGAAWIHVLPWEGMFVLFAALAAISFFGLQRAMPETATRIGEKLSLKELGRDYKLVLKNGRFVAGALALGFVSLPLLAWIAQSPIIIITGEQLSSYEYGLLQVPIFGALIAGNLLLARLTSRRTVRSLIIMGGWPIMIGLLVAAAATVISSHAYLWMTAGLSIYAFGIGLANAGLVRLTLFASDMSKGTVSAAMGMLQMLIFTVGIEISKHAWLNGGNGLFNLFNLVNGILWLSLMVIFLK
|
c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
| 75
| 4.124939
|
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| -1.526477
|
QPRPAFSAIRRNPPMGGNVVIFDTVITNQEEPYQNHSGRFVCTVPGYYYFTFQVLSQWEICLSIVSSSRGQVRRSLGFCDTTNKGLFQVVSGGMVLQLQQGDQVWVEKDPKKGHIYQGSEADSVFSGFLIFPSA
|
C([C@@H](C(=O)O)N)OP(=O)(O)O
| 0.037
| 7.431798
|
N[C@@H](COP(=O)(O)O)C(=O)O
| 0.593481
|
ERDCRVSSFRVKENFDKARFAGTWYAMAKKDPEGLFLQDNIVAEFSVDENGHMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIIDTDYETFAVQYSCRLLNLDGTCADSYSFVFARDPSGFSPEVQKIVRQRQEELCLARQYRLIPHNGYCDGKSERNIL
|
CCNC(=O)C=C(/C)C=CC=C(/C)C=CC1=C(CCCC1(C)C)C
| 0.008
| 8.09691
|
CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
| 1.01987
|
ERDCRVSSFRVKENFDKARFAGTWYAMAKKDPEGLFLQDNIVAEFSVDENGHMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIIDTDYETFAVQYSCRLLNLDGTCADSYSFVFARDPSGFSPEVQKIVRQRQEELCLARQYRLIPHNGYCDGKSERNIL
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.19
| 6.721246
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 0.137961
|
QDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
|
c1ccc(c(c1)O)O
| 0.0004
| 9.39794
|
Oc1ccccc1O
| 1.853933
|
QDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
|
C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O
| 0.029
| 7.537602
|
O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
| 0.661309
|
QDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
|
c1cc(c(c(c1)O)O)C(=O)O
| 0.0079
| 8.102373
|
O=C(O)c1cccc(O)c1O
| 1.023372
|
QDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
|
C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O
| 0.022
| 7.657578
|
O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
| 0.738223
|
QDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
|
c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)c2cccc(c2O)O)CCNC(=O)C3=CC=CC(=O)N3O
| 0.013
| 7.886056
|
O=C(NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(=O)n1O)c1cccc(O)c1O
| 0.884696
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.0045
| 8.346787
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 1.180061
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
Cc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
| 1.662
| 5.779369
|
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O
| -0.465857
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
| 0.0763
| 7.117476
|
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
| 0.391975
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.065
| 7.187087
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 0.436601
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.0185
| 7.732828
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 0.786465
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
| 0.2363
| 6.626536
|
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O
| 0.077244
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.25
| 6.60206
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 0.061553
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.07
| 7.154902
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 0.415968
|
MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQ
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CN)/C)/C
| 0.0641
| 7.193142
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN)C(C)(C)CCC1
| 0.440483
|
MHHHHHHHHHHGENLYFQGMEGKKYTIGTDLTFAPFEFQDSKGKYIGIDVDLLDAIAKDQDFEVDLKPLGFDSAVQAIQSKQIDGMIAGMSITDERKKSFDFSDPYFDSGLQLAVKKGNDKIKSYDDLKGKTVAAKVGTESANFLEKNKEKYDYTIKNFDDATGLYKALENGEADAIVDDYPVLGYAVKNGQKLQLVGDKETGSSYGFAVKKGQNPELIKKFNAGLKNLKDNGTYDKILNNYLA
|
C(CC(=O)N)[C@@H](C(=O)O)N
| 0.13
| 6.886056
|
NC(=O)CC[C@H](N)C(=O)O
| 0.243617
|
MGSDSIDTPNYDVQKHINKLCGMLLITEDANHKFTGLIGMLYAMSRLGREDTIKILRDAGYHVKANGVDVTTHRQDINGKEMKFEVLTLASLTTEIQINIEIESRKSYKKMLKEMGEVAPEYRHDSPDCGMIILCIAALVITKLAAGDRSGLTAVIRRANNVLKNEMKRYKGLLPKDIANSFYEVFEKHPHFIDVFVHFGIAQSSTRGGSRVEGIFAGLFMNAYGLEHHHHHH
|
c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
| 48
| 4.318759
|
O=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
| -1.402223
|
MTEIALIGNPNSGKTSLFNLITGHNQRVGNWPGVTVERKSGLVKKNKDLEIQDLPGIYSMSPYSPEEKVARDYLLSQRADSILNVVDATNLERNLYLTTQLIETGIPVTIALNMIDVLDGQGKKINVDKLSYHLGVPVVATSSLKQTGVDQVVKKAAHTTTSTVGDLAFPIYDDRLEAAISQILEVLGNSVPQRSARFYAIKLFEQDSLVEAELDLSQFQRKEIEDIIRITEEIFTEDAESIVINERYAFIERVCQMAES
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 5.71
| 5.243364
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.809478
|
MGSSHHHHHHSSGLVPRGSHMADNPGTVDVLHWWTSGGEAKAVETLKQQIQKDGFIWKDNAVAGGGGAAAMTVLKTRAISGNPPSAAQIKGPDIQEWGALGLLTELDDVAAANKWDDLLPRQVADIMKYDGHYVAVPVNIHRVNWLWINPQVFDKAGAKVPTTLDELFAAADKLKAAGFIPLAHGGQPWQDSTVFEDLVLSILGPKGYHAAFVDLDEKTLTGPQMTEAFATLKRLGTYMDPNRAGRDWNIAAAEVINGKAGMQIMGDWAKSEWSAAGKVAGKDYQCVAFPGTQGSFAYNIDSLAMFKLKDANDIKAQNDLAKVALEPEFQTVFNQNKGSLPVRQDMDMSKFDACTQKSAADFKEAAKGDGLQPSMAHNMATTLAVQGAIFDVVTNFLNDPQAEPATAVKQLNAAIKAAR
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.39
| 6.408936
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.062255
|
KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIARTSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ
|
C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
| 0.04
| 7.39794
|
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
| 0.571775
|
KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIARTSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ
|
C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
| 0.13
| 6.886056
|
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
| 0.243617
|
KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIARTSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ
|
C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
| 0.15
| 6.823909
|
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
| 0.203776
|
AKKIGLFYGTQTGKTESVAEIIRDEFGNDVVTLHDVSQAEVTDLNDYQYLIIGCPTWNIGELQSDWEGLYSELDDVDFNGKLVAYFGTGDQIGFADNFQDAIGILEEKISQRGGKTVGYWSTDGYDFNDSKALRNGKFVGLALDEDNQSDLTDDRIKSWVAQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00104
| 8.982966
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.587902
|
AKKIGLFYGTQTGKTESVAEIIRDEFGNDVVTLHDVSQAEVTDLNDYQYLIIGCPTWNIGELQSDWEGLYSELDDVDFNGKLVAYFGTGDQIGFADNFQDAIGILEEKISQRGGKTVGYWSTDGYDFNDSKALRNGKFVGLALDEDNQSDLTDDRIKSWVAQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0048
| 8.318759
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.162092
|
AKKIGLFYGTQTGKTESVAEIIRDEFGNDVVTLHDVSQAEVTDLNDYQYLIIGCPTWNIGELQSDWEGLYSELDDVDFNGKLVAYFGTGDQIGFADNFQDAIGILEEKISQRGGKTVGYWSTDGYDFNDSKALRNGKFVGLALDEDNQSDLTDDRIKSWVAQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.00672
| 8.17263
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.068413
|
AKKIGLFYGTQTGKTESVAEIIRDEFGNDVVTLHDVSQAEVTDLNDYQYLIIGCPTWNIGELQSDWEGLYSELDDVDFNGKLVAYFGTGDQIGFADNFQDAIGILEEKISQRGGKTVGYWSTDGYDFNDSKALRNGKFVGLALDEDNQSDLTDDRIKSWVAQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.012048
| 7.919078
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 0.905865
|
PHMGLEEKKENKQLTYTTVKDIGDMNPHVYGGSMSAESMIYEPLVRNTKDGIKPLLAKKWDVSEDGKTYTFHLRDDVKFHDGTPFDADAVKKNIDAVQENKKLHSWLKISTLIDNVKVKDKYTVELNLKEAYQPALAELAMPRPYVFVSPKDFKNGTTKDGVKKFDGTGPFKLGEHKKDESADFNKNDQYWGEKSKLNKVQAKVMPAGETAFLSMKKGETNFAFTDDRGTDSLDKDSLKQLKDTGDYQVKRSQPMNTKMLVVNSGKKDNAVSDKTVRQAIGHMVNRDKIAKEILDGQEKPATQLFAKNVTDINFDMPTRKYDLKKAESLLDEAGWKKGKDSDVRQKDGKNLEMAMYYDKGSSSQKEQAEYLQAEFKKMGIKLNINGETSDKIAERRTSGDYDLMFNQTWGLLYDPQSTIAAFKAKNGYESATSGIENKDKIYNSIDDAFKIQNGKERSDAYKNILKQIDDEGIFIPISHGSMTVVAPKDLEKVSFTQSQYELPFNEMQYK
|
C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
| 0.1678
| 6.775208
|
C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O)C(=O)O
| 0.172555
|
PHMGLEEKKENKQLTYTTVKDIGDMNPHVYGGSMSAESMIYEPLVRNTKDGIKPLLAKKWDVSEDGKTYTFHLRDDVKFHDGTPFDADAVKKNIDAVQENKKLHSWLKISTLIDNVKVKDKYTVELNLKEAYQPALAELAMPRPYVFVSPKDFKNGTTKDGVKKFDGTGPFKLGEHKKDESADFNKNDQYWGEKSKLNKVQAKVMPAGETAFLSMKKGETNFAFTDDRGTDSLDKDSLKQLKDTGDYQVKRSQPMNTKMLVVNSGKKDNAVSDKTVRQAIGHMVNRDKIAKEILDGQEKPATQLFAKNVTDINFDMPTRKYDLKKAESLLDEAGWKKGKDSDVRQKDGKNLEMAMYYDKGSSSQKEQAEYLQAEFKKMGIKLNINGETSDKIAERRTSGDYDLMFNQTWGLLYDPQSTIAAFKAKNGYESATSGIENKDKIYNSIDDAFKIQNGKERSDAYKNILKQIDDEGIFIPISHGSMTVVAPKDLEKVSFTQSQYELPFNEMQYK
|
C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
| 0.9523
| 6.021226
|
C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O)C(=O)O
| -0.310807
|
PHMGLEEKKENKQLTYTTVKDIGDMNPHVYGGSMSAESMIYEPLVRNTKDGIKPLLAKKWDVSEDGKTYTFHLRDDVKFHDGTPFDADAVKKNIDAVQENKKLHSWLKISTLIDNVKVKDKYTVELNLKEAYQPALAELAMPRPYVFVSPKDFKNGTTKDGVKKFDGTGPFKLGEHKKDESADFNKNDQYWGEKSKLNKVQAKVMPAGETAFLSMKKGETNFAFTDDRGTDSLDKDSLKQLKDTGDYQVKRSQPMNTKMLVVNSGKKDNAVSDKTVRQAIGHMVNRDKIAKEILDGQEKPATQLFAKNVTDINFDMPTRKYDLKKAESLLDEAGWKKGKDSDVRQKDGKNLEMAMYYDKGSSSQKEQAEYLQAEFKKMGIKLNINGETSDKIAERRTSGDYDLMFNQTWGLLYDPQSTIAAFKAKNGYESATSGIENKDKIYNSIDDAFKIQNGKERSDAYKNILKQIDDEGIFIPISHGSMTVVAPKDLEKVSFTQSQYELPFNEMQYK
|
C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
| 0.2033
| 6.691863
|
C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O)C(=O)O
| 0.119124
|
MQERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFGHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O)O
| 0.43
| 6.366531
|
O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
| -0.089439
|
MQERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFGHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)O)O)O
| 0.43
| 6.366531
|
O=P(O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -0.089439
|
MQERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFGHHHHHH
|
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O
| 1.33
| 5.876148
|
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O
| -0.403814
|
MQERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFGHHHHHH
|
C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
| 2
| 5.69897
|
C[C@H](OP(=O)(O)O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O
| -0.517399
|
MQERRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFGHHHHHH
|
C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
| 2
| 5.69897
|
C[C@H](OP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(O)O
| -0.517399
|
GSMSSFLGKWKLSESHNFDAVMSKLGVSWATRQIGNTVTPTVTFTMDGDKMTMLTESTFKNLSCTFKFGEEFDEKTSDGRNVKSVVEKNSESKLTQTQVDPKNTTVIVREVDGDTMKTTVTVGDVTAIRNYKRLS
|
CCCCCCCCC=C/CCCCCCCC(=O)O
| 0.009
| 8.045757
|
CCCCCCCCC=CCCCCCCCC(=O)O
| 0.987077
|
GSMSSFLGKWKLSESHNFDAVMSKLGVSWATRQIGNTVTPTVTFTMDGDKMTMLTESTFKNLSCTFKFGEEFDEKTSDGRNVKSVVEKNSESKLTQTQVDPKNTTVIVREVDGDTMKTTVTVGDVTAIRNYKRLS
|
CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)O
| 0.01
| 8
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
| 0.957743
|
MFDQLAVFTPQGQVLYQYNCLGKKFSEIQINSFISQLITSPVTRKESVANANTDGFDFNLLTINSEHKNSPSFNALFYLNKQPELYFVVTFAEQTLELNQETQQTLALVLKLWNSLHLSESILKNRQGQNEKNKHNYVDILQGIEDDLKKFEQYFRIK
|
c1nc2c(n1[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=C(NC2=O)N
| 0.038
| 7.420217
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.586056
|
NKTGITYPEIKLGETGKDIKTTITFMNNRTDMNLDTYPGKNWKSYIEDFNKMYPNITVKVQTDSNYADSALTRLQANNDSWDIMMIPAVDKSEFSNYFVPYGETSEMEKVIKLADEKAYDGQTYGIANNGVTAGIVYNKKVFEEAGIKELPKTPEEFQADLKLIKEKTKAVPLYTNFVEDWAMGAWDQYIAGNATGDPKFMNQVLPTTKEPFKKDASAPDTHPYAVYKTLYDAVANGYTEEDYSTTDWESSKGKMNNGEIATMVLGAWAVPQMKQAGDHPDDIGYMPFPITVDGKQYATIAGDYSYGINKNISKEKQEASMIFVKWMTEDSGFAKNEGGIPIKADDESMPETYETFSDVELITDAPAKEGQEDLLANVNSDSELGINNGNGKKIQDIVVDAANRTRTIDQIMDEWNQKWAKAVEDN
|
O(C1OC(C(OC2OC(C(O)C(O)C2O)CO)C(O)C1O)CO)C1C(OC(O)C(O)C1O)CO
| 1.45
| 5.838632
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.427865
|
NKTGITYPEIKLGETGKDIKTTITFMNNRTDMNLDTYPGKNWKSYIEDFNKMYPNITVKVQTDSNYADSALTRLQANNDSWDIMMIPAVDKSEFSNYFVPYGETSEMEKVIKLADEKAYDGQTYGIANNGVTAGIVYNKKVFEEAGIKELPKTPEEFQADLKLIKEKTKAVPLYTNFVEDWAMGAWDQYIAGNATGDPKFMNQVLPTTKEPFKKDASAPDTHPYAVYKTLYDAVANGYTEEDYSTTDWESSKGKMNNGEIATMVLGAWAVPQMKQAGDHPDDIGYMPFPITVDGKQYATIAGDYSYGINKNISKEKQEASMIFVKWMTEDSGFAKNEGGIPIKADDESMPETYETFSDVELITDAPAKEGQEDLLANVNSDSELGINNGNGKKIQDIVVDAANRTRTIDQIMDEWNQKWAKAVEDN
|
O(C1OC(C(O)C(O)C1O)CO)C1C(OC(O)C(O)C1O)CO
| 1.45
| 5.838632
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -0.427865
|
NKTGITYPEIKLGETGKDIKTTITFMNNRTDMNLDTYPGKNWKSYIEDFNKMYPNITVKVQTDSNYADSALTRLQANNDSWDIMMIPAVDKSEFSNYFVPYGETSEMEKVIKLADEKAYDGQTYGIANNGVTAGIVYNKKVFEEAGIKELPKTPEEFQADLKLIKEKTKAVPLYTNFVEDWAMGAWDQYIAGNATGDPKFMNQVLPTTKEPFKKDASAPDTHPYAVYKTLYDAVANGYTEEDYSTTDWESSKGKMNNGEIATMVLGAWAVPQMKQAGDHPDDIGYMPFPITVDGKQYATIAGDYSYGINKNISKEKQEASMIFVKWMTEDSGFAKNEGGIPIKADDESMPETYETFSDVELITDAPAKEGQEDLLANVNSDSELGINNGNGKKIQDIVVDAANRTRTIDQIMDEWNQKWAKAVEDN
|
O(C1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO)C1C(OC(OC2C(OC(O)C(O)C2O)CO)C(O)C1O)CO
| 1.45
| 5.838632
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.427865
|
AEPESCGTVRFSDVGWTDITATTATATTILEALGYETDVKVLSVPVTYTSLKNKDIDVFLGNWMPTMEADIAPYREDKSVETVRENLAGAKYTLATNAKGAELGIKDFKDIAAHKDELDGKIYGIEPGNDGNRLIIDMVEKGTFDLKGFEVVESSEQGMLAQVARAEKSGDPIVFLGWEPHPMNANFKLTYLSGGDDVFGPNYGGATVHTNVRAGYTTECPNVDKLLQNLSFSLQMENEIMGKILNDGEDPEKAAAAWLKDNPQSIEPWLSGVATKDGGDGLAAVKAALGLEHHHHHH
|
C[N+](C)(C)CCO
| 2.3
| 5.638272
|
C[N+](C)(C)CCO
| -0.556311
|
GPLGSSLHIYNWTDYIAPTTLKDFTKESGIDVSYDVFDSNETLEGKLVSGHSGYDIVVPSNNFLGKQIQAGAFQKLDKSKLPNWKNLDPALLKQLEVSDPGNQYAVPYLWGTNGIGYNVAKVKEVLGDQPIDSWAILFEPENMKKLAKCGVAFMDSGDEMLPAALNYLGLDPNTHDPKDYKKAEEVLTKVRPYVSYFHSSKYISDLANGNICVAFGYSGDVFQAAARAEEAGKGIDIQYVIPKEGANLWFDLMAIPADAKAADNAYAFIDYLLRPEVIAKVSDYVGYANAIPGARPLMDKSVSDSEEVYPPQAVLDKLYVSAVLPAKVLRLQTRTWTRIK
|
C(CCNCCCN)CN
| 0.0143
| 7.844664
|
NCCCCNCCCN
| 0.85816
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
CNCc1cccc(c1)c2cccnc2
| 8,700
| 2.060481
|
CNCc1cccc(-c2cccnc2)c1
| -2.849958
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
c1cc(cc(c1)c2cccnc2)CN[C@@H](CCCCN)C(=O)N
| 1,300
| 2.886057
|
NCCCC[C@H](NCc1cccc(-c2cccnc2)c1)C(N)=O
| -2.320698
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
c1cc(cnc1)c2ccc(s2)CN[C@@H](CCCCN)C(=O)N
| 900
| 3.045758
|
NCCCC[C@H](NCc1ccc(-c2cccnc2)s1)C(N)=O
| -2.218318
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
C[C@H]([C@@H]([C@H](N[C@H](Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)[C@H](CCCCN)NCc2ccc(cc2)c3cccnc3)O
| 3,300
| 2.481486
|
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(-c2cccnc2)cc1)[C@@H](O)N[C@H](Cc1ccccc1)C(N)=O
| -2.58006
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
c1cc(cnc1)c2ccc(cc2)CN[C@H](CCCCN)C(=O)N
| 3,800
| 2.420216
|
NCCCC[C@@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O
| -2.619339
|
NQGTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
C[C@@H]([C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@@H](CCCCN)NC(=O)C)O
| 3,900
| 2.408935
|
CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CN[C@H](C(=O)N[C@H](Cc1ccccc1)C(N)=O)[C@H](C)O)COCc1cccnc1
| -2.626571
|
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLAK
|
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O
| 0.008
| 8.09691
|
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
| 1.01987
|
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLAK
|
C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP(=O)(O)O
| 0.057
| 7.244125
|
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
| 0.473167
|
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLAK
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
| 0.023
| 7.638272
|
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| 0.725847
|
GSKGRLVIYCSATNVMCENAAKTFEQKYDVKTSFIRNGSGSTFAKIEAEKNNPQADVWYGGTLDPQSQAGELGLLEAYRSPNIDQIMPKFQDPAKVKGNLSSAVYIGILGFAVNTERLKKLGIEKIPQCWNDLTDPKLKGEIQIADPQSSGTAYTAIATFAQLWGEDKAFDYFKHLHPNISQYTKSGITPARNAARGETTVGIGFLHDYALEKEQGAPLEMVVPCEGTGYELGGVSILKGARNLDNAKLFVDFALSKEGQETAWKKGQALQTLTNTTAEQSPLAFDLTKLKLIDYDFEKYGASDERKRLINKWVDEIKLAK
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
| 0.96
| 6.017729
|
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.313049
|
MADADPDVLKVALLPDENASELIKRNQPLKDYLEEHLDKKVQLIVTTDYSSMIEAMRFGRIDLAYFGPLSYVMAKSKSDIEPFAAMVIDGKPTYRSVIIANVASGVNEYADLKGKRMAYGDRASTSSHLIPKTVLLETADLTGGQDYEQHFVGTHDAVAVNVANGNADAGGLSEVIFNHAAERGLIDPSKVKVLGYSGEYPQYPWAMRSNLSPELKTKVRDVFVGIDDPEVLRNFKAEAFAPITDADYDVIRNMGSLLGLDFATMLEHHHHHH
|
[O-]P(=O)[O-]
| 0.24
| 6.619789
|
O=[PH]([O-])[O-]
| 0.072919
|
MADADPDVLKVALLPDENASELIKRNQPLKDYLEEHLDKKVQLIVTTDYSSMIEAMRFGRIDLAYFGPLSYVMAKSKSDIEPFAAMVIDGKPTYRSVIIANVASGVNEYADLKGKRMAYGDRASTSSHLIPKTVLLETADLTGGQDYEQHFVGTHDAVAVNVANGNADAGGLSEVIFNHAAERGLIDPSKVKVLGYSGEYPQYPWAMRSNLSPELKTKVRDVFVGIDDPEVLRNFKAEAFAPITDADYDVIRNMGSLLGLDFATMLEHHHHHH
|
CP(=O)(O)O
| 40.639999
| 4.391047
|
CP(=O)(O)O
| -1.355881
|
MNKKSLFLAFAVVFALAFMLSGCGSKFNTVDQIKQKGVIVMGTSADFPPFEFHKVEGGKDEIVGFDIDIANAIAKKLGVKLEIKDMDFKGLIPALQAGRVDMVIAGMTPTAERKKSVDFSDLYYDSRQVVVVKNDSPISKFDDLKVKTIAVQIGTTSEEAAKKIPNVKLKQLNRVSDEFMDLQNGRCDAIVVEDTVAKAYLKEYKDMKILYMDEINNVENGSAVAVAKGNKSLLDVVNEVIKELKQSGEYDKLVDKWFKQ
|
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
| 0.079
| 7.102373
|
NC(=[NH2+])NCCC[C@H](N)C(=O)O
| 0.382293
|
MRGSHHHHHHGSEEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE
|
CC(C)Cc1c(nccn1)OC
| 0.3
| 6.522879
|
COc1nccnc1CC(C)C
| 0.010792
|
MRGSHHHHHHGSEEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE
|
C(CCCCO)CCCO
| 1,011.799988
| 2.994905
|
OCCCCCCCCO
| -2.250918
|
MRGSHHHHHHGSEEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE
|
CC(C)c1c(nccn1)OC
| 1.8
| 5.744728
|
COc1nccnc1C(C)C
| -0.488065
|
MRGSHHHHHHGSEEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE
|
CC(C)Cc1c(nccn1)OC
| 0.87
| 6.060481
|
COc1nccnc1CC(C)C
| -0.285642
|
MRGSHHHHHHGSEEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE
|
CC(C)Cc1c(nccn1)OC
| 0.47
| 6.327902
|
COc1nccnc1CC(C)C
| -0.114204
|
MVLERNETMYYGGSLWSPPSNWNPFTPWNAVPGTTGLVYETMFFYDPLTGNFDPWLAEKGEWLDSKTYRVVLREGIYWHDNVPLTSEDVRFTFEIAKKYKGIHYSSVWEWLDHIETPDNRTVIFVFKDPRYHEWNELLYTLPIVPKHIWEEKDETTILQSSNEYPLGSGPYVAHSWDQNKMIFERFENWWGTKVMGVKPAPKYVVIVRVLSNNVALGMLMKGELDFSNFMLPGVPILKKVYNLNTWYDEPPYHLSSTVVGLFLNARKYPLSLPEFRRAIAMSINADPIVQRVYEGAVLKADPLGFLPNSVWMKYYPKEVVEKHGFKYDPEEAKSILDKLGFRDVNGDGFRETPDGKPIKLTIECPYGWTDWMQAIQVIVDQLKVVGINAEPYFPDSSKYYENMYKGEFDIEMNANGTGISSTPWTYFNTIFYPDALESEFSYTGNYGRYQNPEVESLLEELNRTPLDNVEKVTELCGKLGEILLKDLPFIPLWYGAMAFITQDNVWTNWPNEHNPYAWPCGWANWWQTGALKILFNLKPAKHHHHHH
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 0.006
| 8.221848
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 1.099965
|
MVLERNETMYYGGSLWSPPSNWNPFTPWNAVPGTTGLVYETMFFYDPLTGNFDPWLAEKGEWLDSKTYRVVLREGIYWHDNVPLTSEDVRFTFEIAKKYKGIHYSSVWEWLDHIETPDNRTVIFVFKDPRYHEWNELLYTLPIVPKHIWEEKDETTILQSSNEYPLGSGPYVAHSWDQNKMIFERFENWWGTKVMGVKPAPKYVVIVRVLSNNVALGMLMKGELDFSNFMLPGVPILKKVYNLNTWYDEPPYHLSSTVVGLFLNARKYPLSLPEFRRAIAMSINADPIVQRVYEGAVLKADPLGFLPNSVWMKYYPKEVVEKHGFKYDPEEAKSILDKLGFRDVNGDGFRETPDGKPIKLTIECPYGWTDWMQAIQVIVDQLKVVGINAEPYFPDSSKYYENMYKGEFDIEMNANGTGISSTPWTYFNTIFYPDALESEFSYTGNYGRYQNPEVESLLEELNRTPLDNVEKVTELCGKLGEILLKDLPFIPLWYGAMAFITQDNVWTNWPNEHNPYAWPCGWANWWQTGALKILFNLKPAKHHHHHH
|
O(C1OC(C(O)C(O)C1O)CO)C1C(OC(O)C(O)C1O)CO
| 0.67
| 6.173925
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -0.212915
|
APLTVGFSQVGSESGWRAAETNVAKSEAEKRGITLKIADGQQKQENQIKAVRSFVAQGVDAIFIAPVVATGWEPVLKEAKDAEIPVFLLDRSIDVKDKSLYMTTVTADNILEGKLIGDWLVKEVNGKPCNVVELQGTVGASVAIDRKKGFAEAIKNAPNIKIIRSQSGDFTRSKGKEVMESFIKAENNGKNICMVYAHNDDMVIGAIQAIKEAGLKPGKDILTGSIDGVPDIYKAMMDGEANASVELTPNMAGPAFDALEKYKKDGTMPEKLTLTKSTLYLPDTAKEELEKKKNMGYLEHHHHHHH
|
C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O
| 0.13
| 6.886056
|
OCC(O)[C@@H]1O[C@@H](O)C(O)C1O
| 0.243617
|
AERSELTIHPKEFTTFVRNFNPFLGATNLHTTTDFIYEPLVVFNEMHGNTPVFRLAENFQMSDDLMSVTFDIRKGVKWSDGEAFTADDVVYSFNLVKEKPELDQSGINSWVTGVEKVNDYQVKFRLSEANSNVPYEIAKVPVVPKHVWSKVKDPSTFTNENPVGSGPFTVIDTFTPQLYIQCENPNYWDAANLDVDCLRVPQIANNDQFLGKVVNGEMDWTSSFVPDIDRTYAAASPKHHYWYPPAGTQAFVVNFKNPDAAKNEALTNVDFRRAFSMALDRQTIIDIAFYGGGTVNDFASGLGYAFEAWSDEKTHDKFKAYNSYNAEGAKKLLAKAGFKDVNKDGFVDTPSGKSFELLIQSPNGWTDFNNTVQLAVEQLAEVGIKARARTPDFSVYNQAMLEGTYDVAYTNYFHGADPYTYWNSAYNSALQSGDGMPRFAMHFYKNEKLDGLLNSFYKTADKQEQLEIAHGIQQIIAQDQVTIPVLSGAYMYQYNTTRFTGWWNEENPKGRPNIWAGIPERLLHVLDLKPVK
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C
| 0.031
| 7.508638
|
CC(=O)NC1COC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| 0.642741
|
MADNLPSDFDVIVIGTGLPESIIAAACSRSGQRVLHVDSRSYYGGNWASFSFSGLLSWLKEYQENNDVVTENSMWQEQILENEEAIPLSSKDKTIQHVEVFCYASQDLHKDVEEAGALQKNHASVTSAQSAEAAEAAETSCLPTAVEPLSMGSCEIPAEQSQCPGPESSPEVNDAEATGKKENSDAKSSTEEPSENVPKVQDNTETPKKNRITYSQIIKEGRRFNIDLVSKLLYSRGLLIDLLIKSNVSRYAEFKNITRILAFREGTVEQVPCSRADVFNSKQLTMVEKRMLMKFLTFCVEYEEHPDEYRAYEGTTFSEYLKTQKLTPNLQYFVLHSIAMTSETTSCTVDGLKATKKFLQCLGRYGNTPFLFPLYGQGELPQCFCRMCAVFGGIYCLRHSVQCLVVDKESRKCKAVIDQFGQRIISKHFIIEDSYLSENTCSRVQYRQISRAVLITDGSVLRTDADQQVSILTVPAEEPGSFAVRVIELCSSTMTCMKGTYLVHLTCMSSKTAREDLERVVQKLFTPYTEIEAENEQVEKPRLLWALYFNMRDSSDISRDCYNDLPSNVYVCSGPDSGLGNDNAVKQAETLFQQICPNEDFCPAPPNPEDIVLDGDSSQQEVPESSVTPETNSETPKESTVLGNPEEPSE
|
CC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(C)C
| 0.0008
| 9.09691
|
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
| 1.660949
|
MRLFREIAANDPGPTGRMKNMKTFTTALATGVLALCPLAALADSSDPIVIPIHNWSSQIVMSNVVGQIFEEMGVAVEFVTTDSQAVYESVRLGDVTLELEVWEGAFGASFRAALEKGGIVDVGDHDAVTREDWWYPMWTKDACPGLPDWKALNDCAAVFATAETGDKGRYLDGPVDWLKHGKERVEALGMNFEVINAGSAAALWAEIGAAEADKRPVVVFNWTPNFAEAVWPGEFVEFPEWVDGCDKDPAVGPNPDALYDCGNPATGYLKKAAWEGMEAKWPDAYAVLTRISFTNPQIAEMAKLVDVDEMEPDEAAEAWLEANEDVWRPWLDGHHHHHH
|
C[N+](C)(C)[O-]
| 1.6
| 5.79588
|
C[N+](C)(C)[O-]
| -0.455272
|
GSSHHHHHHSSGLVPRGSHMDNPLGLIDPTTISVGTMGDAKPYAFTTADGNFTGFDIELFLNVAGRLGFKKEQVVFTGQEFSALMPSVANGRFDVAAAAIGTTAKRKETVDFSDGYLAGFLSVLTSEAGITDAAGLKGKRLGVVQGTLQEIYAEKNFAGTDLVKFPDNNSAVSALNNGTVDAHFLDFEAAKDYSARYPALKIAVNIPSFDAPAGFVIRKGNDALRNALDKGLKEAMQDGTWKKLHEKWFPGTPMPAAYLPKQHHHHHH
|
C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
| 4
| 5.39794
|
NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
| -0.710383
|
HYANQLMLSEWLIDVPSDLGQEWIVVVCPVGKRALIVASRGSTSAYTKSGYCVNRFSSLLPGGNRRNSTAKDYTILDCIYNEVNQTYYVLDVMCWRGHPFYDCQTDFRFYWMHSKLPEEEGLGEKTKLNPFKFVGLKNFPCTPESLCDVLSMDFPFEVDGLLFYHKQTHYSPGSTPLVGWLRPYMVSDVLGVAVPAGPLTTKPD
|
CN1CN(C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=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
| 6
|
CN(C)c1nc2c(c(=O)[nH]1)N(C)CN2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -0.324415
|
SMASQGGDSGNSKQESNSKDKEVKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPTTQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLVKTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQVDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVASSMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKILNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTKQE
|
c1cc(ccc1C[C@@H](C(=O)O)N)O
| 94
| 4.026872
|
N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -1.589346
|
MDRRSFITKAAVGGAAASALAAPALAQSAPKVTWRLASSFPKSLDTIFGGAEVLSKMLSEATDGNFQIQVFSAGELVPGLQAADAVTEGTVECCHTVGYYYWGKDPTFALAAAVPFSLSARGINAWHYHGGGIDLYNEFLSQHNIVAFPGGNTGVQMGGWFRREINTVADMQGLKMRVGGFAGKVMERLGVVPQQIAGGDIYPALEKGTIDATEWVGPYDDEKLGFFKVAPYYYYPGWWEGGPTVHFMFNKSAYEGLTPTYQSLLRTACHAADANMLQLYDWKNPTAIKSLVAQGTQLRPFSPEILQACFEAANEVYAEMEASNPAFKKIWDSIKAFRSEHYTWAQIAEYNYDTFMMVQQNAGKL
|
CC(=O)C(=O)O
| 0.27
| 6.568636
|
CC(=O)C(=O)O
| 0.040126
|
LRPVLPTQSAHDPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNPKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSVLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPALDGCLRRDSWLDKQAKISASAPTSLRSCDVESNPGIFLPPGTQAE
|
c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4
| 0.15
| 6.823909
|
c1ccc(-c2[nH]c3ccccc3c2Cn2ccnc2)cc1
| 0.203776
|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.001
| 9
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.598822
|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.0015
| 8.823909
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.485933
|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 26.31579
| 4.579783
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| -1.234886
|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.000714
| 9.146128
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.692501
|
AKIGLFYGTQTGVTQTIAESIQQEFGGESIVDLNDIANADASDLNAYDYLIIGCPTWNVGELQSDWEGIYDDLDSVNFQGKKVAYFGAGNQVGYSDNFQDAMGILEEKISSLGSQTVGYWPIEGYDFNESKAVRNNQFVGLAIDEDNQPDLTKNRIKTWVSQLKSEFGL
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 0.000286
| 9.544068
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
| 1.947612
|
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.