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.