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
|
|---|---|---|---|---|---|
MFHILRLESTVDLSEPLKDNGIIVFQSDKLDLEPSPNLGPTGIDNTNVNLINAKGDVLLHIGIRRRENAFVFNSIPYGESRGPEERIPLEGTFGDRRDPSITIFDHPDRYQIMIDYKTVYYYKKRLEGRCEKVSYKINEGQTPPFSDVLGVTVLYFANVMPRAN
|
O=C(NC1C(O)C(OC2C(NC(=O)C)C(O)C(O)C(CO)O2)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C
| 310
| 3.508638
|
CC(=O)NC1COC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
| -1.921574
|
MKITVWTHFGGPELEWLKEQARTFERTSGTKVEVVEVPFAEIKQKFILGAPQGQAADLVVTVPHDWVGEMAQAGVLEPVGKYVTQAYLADLQGVAVEAFTFGGRLMGLPAFAESVALIYNKKYVKEPPRTWEEFLALAQKLTTGATFGFLYNIGDPYFNFGFFKAFGAENVFAKDAKGNLDPTKLLIGGEVGEKALQFIKDLRFKYNLVPEGVDYGVADGAFKDGALAMILNGPWALGDYKKAKVDFGIAPFPVPPGAKNPWGPFLGVQGVVVNAYSKNKTQAVNFAKTLVTGRNLVAFNQAGGRIPVSKSAVKQLEKDPVVAGFSKVFPLGAPMPNIPEMGKVWGPWGNAISLAIQRPDSNVKKIVEDMVAEIKKAIGRHHHHHH
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 1
| 6
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O
| -0.324415
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)N)O
| 0.061
| 7.21467
|
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@](=O)(O)OCC[N+](C)(C)C
| 0.454284
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3
| 0.018
| 7.744728
|
CCCCOc1ccc([C@@H](C)NCCCNCCC(c2ccccc2)c2ccccc2)cc1OCCCC
| 0.794093
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)[N@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@](C[C@]71C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)C)C(=O)OC)O
| 0.316
| 6.500313
|
CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]5(C[C@]6(CC)C=CCN7CC[C@]43[C@@H]76)OC(=O)N(CCCl)C5=O)C2)C1
| -0.003675
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
CC1(c2c(c3cc(c(cc3[nH]2)Br)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
| 2
| 5.69897
|
CC1(C)c2[nH]c3cc(Br)c(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
| -0.517399
|
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
| 5
| 5.30103
|
CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
| -0.77251
|
MESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASGGGSAEAGITGTWYNQLGSTFIVTAGADGALTGTYESA
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.0439
| 7.357535
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.545872
|
GSMDPAIYFKEQFLDGDAWTNRWVESKHKSDFGKFVLSSGKFYGDLEKDKGLQTSQDARFYALSAKFEPFSNKGQTLVVQFTVKHEQNIDCGGGYVKLFPSGLDQKDMHGDSEYNIMFGPDICGPGTKKVHVIFNYKGKNVLINKDIRSKDDEFTHLYTLIVRPDNTYEVKIDNSQVESGSLEDDWDFLPPKGSGSGPDANIYAYDSFAVLGLDLWQVKSGTIFDNFLITNDEAYAEEFGNETWGVTKAAEKQMKDKQDEEQRLKLEHHHHHH
|
O(C1C(O)C(O)C(CO)OC1O)C1C(OC2C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(CO)O2)C(O)C(O)C(CO)O1
| 0.7
| 6.154902
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(OC4C(O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C2O)C(O)C(O)C1O
| -0.225111
|
GGSMNKLYIGNLSENAAPSDLESIFKDAKIPVSGPFLVKTGYAFVDCPDESWALKAIEALSGKIELHGKPIEVEHSVPKRQRIRKLQIRNIPPHLQWEVLDSLLVQYGVVESCEQVNTDSETAVVNVTYSSKDQARQALDKLNGFQLENFTLKVAYIPDEMAAQHHHHHH
|
P(=O)(OCC1C(O)C(O)C(N2C(=O)N=C(N)C=C2)O1)(OC1C(O)C(n2c3ncnc(N)c3nc2)OC1COP(=O)(OC1C(O)C(N2C(=O)N=C(N)C=C2)OC1COP(=O)(OC1C(O)C(n2c3ncnc(N)c3nc2)OC1CO)[O-])[O-])[O-]
| 4.7
| 5.327902
|
Nc1ccn(C2OC(COP(=O)([O-])OC3C(COP(=O)([O-])OC4C(COP(=O)([O-])OC5C(CO)OC(n6cnc7c(N)ncnc76)C5O)OC(n5ccc(N)nc5=O)C4O)OC(n4cnc5c(N)ncnc54)C3O)C(O)C2O)c(=O)n1
| -0.755283
|
GGSMNKLYIGNLSENAAPSDLESIFKDAKIPVSGPFLVKTGYAFVDCPDESWALKAIEALSGKIELHGKPIEVEHSVPKRQRIRKLQIRNIPPHLQWEVLDSLLVQYGVVESCEQVNTDSETAVVNVTYSSKDQARQALDKLNGFQLENFTLKVAYIPDEMAAQHHHHHH
|
P(=O)(OCC1C(O)C(O)C(N2C(=O)N=C(N)C=C2)O1)(OC1C(O)C(N2C(=O)N=C(N)C=C2)OC1COP(=O)(OC1C(O)C(N2C(=O)N=C(N)C=C2)OC1CO)[O-])[O-]
| 35
| 4.455932
|
Nc1ccn(C2OC(COP(=O)([O-])OC3C(COP(=O)([O-])OC4C(CO)OC(n5ccc(N)nc5=O)C4O)OC(n4ccc(N)nc4=O)C3O)C(O)C2O)c(=O)n1
| -1.314284
|
ARKCSLTGKWTDDLGSNMTIGAVNSRGEFTGTYITAVADNPGNITLSPLLGIQHKRASQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDISDDWIATRVGINIFTRQRTQK
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.103
| 6.987163
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.308434
|
GAMDYKDDDDKKTNWLKRIYRVRPCVKCKVAPRNWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHDDWLMYADSKEISN
|
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
|
GAMDYKDDDDKKTNWLKRIYRVRPCVKCKVAPRNWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHDDWLMYADSKEISN
|
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
| 0.45
| 6.346787
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.102097
|
GAMDYKDDDDKKTNWLKRIYRVRPCVKCKVAPRNWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHDDWLMYADSKEISN
|
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
| 0.25
| 6.60206
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.061553
|
GAMDYKDDDDKKTNWLKRIYRVRPCVKCKVAPRNWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHDDWLMYADSKEISN
|
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
| 0.18
| 6.744728
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.153014
|
MQEKSITIATEGGYAPWNFSGPGGKLDGFEIDLANALCEKMKAKCQIVAQNWDGIMPSLTGKKYDAIMAAMSVTPKRQEVIGFSIPYAAGINGFAVMGDSKLAEMPGLGETYSLDSQADAAKKAIADISSFLNGTTVGVQGSTTASTFLDKYFKGSVDIKEYKSVEEHNLDLTSGRLDAVLANATVLAAAIEKPEMKGAKLVGPLFSGGEFGVVAVGLRKEDTALKADFDAAIKAASEDGTIKTLSLKWFKVDVTPQHHHHHH
|
[H]/N=C(/N)NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
| 0.009
| 8.045757
|
[H]/N=C(/N)NCCC[C@H](N[C@H](C)C(=O)O)C(=O)O
| 0.987077
|
MAYVPAPGYQPTYNPTLPYYQPIPGGLNVGMSVYIQGVASEHMKRFFVNFVVGQDPGSDVAFHFNPRFDGWDKVVFNTLQGGKWGSEERKRSMPFKKGAAFELVFIVLAEHYKVVVNGNPFYEYGHRLPLQMVTHLQVDGDLQLQSINFIGGQPL
|
O(C1C(O)C(O)C(O)OC1CO)C1C(OC2C(O)C(O)C(O)C(C)O2)C(O)C(O)C(CO)O1
| 380
| 3.420216
|
CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| -1.97826
|
MAYVPAPGYQPTYNPTLPYYQPIPGGLNVGMSVYIQGVASEHMKRFFVNFVVGQDPGSDVAFHFNPRFDGWDKVVFNTLQGGKWGSEERKRSMPFKKGAAFELVFIVLAEHYKVVVNGNPFYEYGHRLPLQMVTHLQVDGDLQLQSINFIGGQPL
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,300
| 2.886057
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.320698
|
MIALSANAFETTTPPEPPQFPAEGKINYVARDTILEFKALPSYSEPDWITEKFEKAGKLPPLKERLPEEPLVYKTGNMPDGVGVYGDTMRHVVGGRPEGWNYIAGQSQGWGGIDIALSECLTRTAPLFQVDAKDTEPLPNLAKSWEWSEDGHTLTMHLVKGAKWSDGEAFNADDVMFYWEDAVVDPNVSPLGGGASPEAFGEGTTLKKIDDYTVEWTFKAAFPKQYLYTMAYPSFCPGPSHILKPQHPKYSKNTYNQFKNAFPPEYMNMPVMGAWVPVSYRPDDLIVLRRNPYYWKVDEKGQQLPYLNEVHYKLSTWADRDVQAVAGSGDFSNLEQPENFVASLKRAADPNAPARLAFGPRLIGYNLQMNFSANGWGNPDERGQAIRELNRNEVFRQAVTSALDRKAIGDSLVKGPFTAIYPGGISSGTSFYDRASTVYYPFNLEGAKAALASIGLKDTDGDGFLNFPKETLGGRNVEITLLVNNGYATDKSLAEGLVGQMAKLGLRVVIHSLDSNQRDAAHYGGQFDWLVRRNSTELSSVVQNTEQLAPVGPRTSWNHRSPEGKELDLMPFEKEMADIVRKFISSQDNAERADLMKQYQKVYTQNLYTIGLTEYPGALIVNKRFSNVPQGTPIFMFNWAEDAIIRERLWVAADKQGKYELFPQQLPGKPGEGGPINHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O
| 0.12
| 6.920819
|
OC[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
| 0.265902
|
MIALSANAFETTTPPEPPQFPAEGKINYVARDTILEFKALPSYSEPDWITEKFEKAGKLPPLKERLPEEPLVYKTGNMPDGVGVYGDTMRHVVGGRPEGWNYIAGQSQGWGGIDIALSECLTRTAPLFQVDAKDTEPLPNLAKSWEWSEDGHTLTMHLVKGAKWSDGEAFNADDVMFYWEDAVVDPNVSPLGGGASPEAFGEGTTLKKIDDYTVEWTFKAAFPKQYLYTMAYPSFCPGPSHILKPQHPKYSKNTYNQFKNAFPPEYMNMPVMGAWVPVSYRPDDLIVLRRNPYYWKVDEKGQQLPYLNEVHYKLSTWADRDVQAVAGSGDFSNLEQPENFVASLKRAADPNAPARLAFGPRLIGYNLQMNFSANGWGNPDERGQAIRELNRNEVFRQAVTSALDRKAIGDSLVKGPFTAIYPGGISSGTSFYDRASTVYYPFNLEGAKAALASIGLKDTDGDGFLNFPKETLGGRNVEITLLVNNGYATDKSLAEGLVGQMAKLGLRVVIHSLDSNQRDAAHYGGQFDWLVRRNSTELSSVVQNTEQLAPVGPRTSWNHRSPEGKELDLMPFEKEMADIVRKFISSQDNAERADLMKQYQKVYTQNLYTIGLTEYPGALIVNKRFSNVPQGTPIFMFNWAEDAIIRERLWVAADKQGKYELFPQQLPGKPGEGGPINHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 24
| 4.619789
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.209239
|
ALTCVMEGKDIEDWSCCPTPWTSFQSSCYFISTGMQSWTKSQKNCSVMGADLVVINTREEQDFIIQNLKRNSSYFLGLSDPGGRRHWQWVDQTPYNENVTFWHSGEPNNLDERCAIINFRSSEEWGWNDIHCHVPQKSICKMKKIYI
|
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 9,400
| 2.026872
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -2.871503
|
MGATSWLDGSGQIHLRIYSLQQSNGKLLERCWDSNKWYDGALTNQFSAISGAGATSWLDSSGQIHIRVYAIGTDGKIIELCWDKDKWYSGALTGQFYGASTPDATSWLDKNGQIHIRVYAYNQDNVQKEYCWDGSKWYVGAYTE
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 0.86
| 6.065502
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.282423
|
MGSSHHHHHHSSGLVPRGSHMASDKPADSGSSEVKELTVYVDEGYKSYIEEVAKAYEKEAGVKVTLKTGDALGGLDKLSLDNQNGNVPDVMMAPYDRVGSLGSDGQLSEVKLSDGAKTDDTTKSLVTAANGKVYGAPAVIESLVMYYNKDLVKDAPKTFADLENLAKDSKYAFAGEDGKTTAFLADWTNFYYTYGLLAGNGAYVFGQNGKDAKDIGLANDGSIVGINYAKSWYEKWPKGMQDTEGAGNLIQTQFQEGKTAAIIDGPWKAQAFKDAKVNYGVATIPTLPNGKEYAAFGGGKAWVIPQAVKNLEASQKFVDFLVATEQQKVLYDKTNEIPANTEARSYAEGKNDELTTAVIKQFKNTQPLPNISQMSAVWDPAKNMLFDAVSGQKDAKTAANDAVTLIKETLKQKFGE
|
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)OC1C(O)C(O)C(C(CO)O1)O2
| 12.048193
| 4.919078
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| -1.017371
|
RISSSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRATAILRKATRRLVQLIVSGKDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFVNRANQRLNPMHQLLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPSTEMSMRGIRVSKM
|
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
| 177
| 3.752027
|
CN1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
| -1.765543
|
AQQGVFTLPARINFGVTVLVNSAATQHVEIFVDNEPRAAFSGVGTGDNNLGTKVINSGSGNVRVQITANGRQSDLVSSQLVLANKLNLAVVGSEDGTDMDYNDSIVILNWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 48
| 4.318759
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.402223
|
AQQGVFTLPARINFGVTVLVNSAATQHVEIFVDNEPRAAFSGVGTGDNNLGTKVINSGSGNVRVQITANGRQSDLVSSQLVLANKLNLAVVGSEDGTDMDYNDSIVILNWPLG
|
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 600
| 3.221849
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -2.105429
|
RSGGSPTGDMNYGYRSCNEIKSSDSRAPDGIYTLATEDGESYQTFCDMTTNGGGWTLVASVHENNMFGKCTVGDRWSTQQGNMLQNPEGDGNWANYATFGLPEGATSDDYKNPGYYDIEAKNLALWHVPNKTPMVMWRNSSILRYRTQNGFLTEEGGNLFELYKKYPVKYDIGKCLADNGPAVPVVYDLGSAEKTASLYSPNGRSEFTPGFVQFRAVNSERATLALCAGVKVKGCNVEHHCIGGGGYIPEGSPRQCGDFAALDWDGYGTNLGWSASKQIIEAAVMLFYR
|
C([C@H](COP(=O)(O)O)O)O
| 600
| 3.221849
|
O=P(O)(O)OC[C@H](O)CO
| -2.105429
|
GSHMEVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O=C([O-])C1C(OC2C(O)C(O)C(O)C(C(=O)[O-])O2)C(O)C(O)C(OC2C(O)C(O)COC2C(=O)[O-])O1
| 5.3
| 5.275724
|
O=C([O-])C1OC(OC2C(C(=O)[O-])OC(OC3C(C(=O)[O-])OCC(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.788733
|
GSHMEVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O=C([O-])C1C(OC2C(O)C(O)C(O)C(C(=O)[O-])O2)C(O)C(O)C(O)O1
| 84.400002
| 4.073658
|
O=C([O-])C1OC(OC2C(C(=O)[O-])OC(O)C(O)C2O)C(O)C(O)C1O
| -1.559352
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 1,000
| 3
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| -2.247652
|
EASLTGAGATFPAPVYAKWADTYQKETGNKVNYQGIGSSGGVKQIIANTVDFGASNAPLSDEKLAQEGLFQFPTVIGGVVLAVNIPGLKSGELVLDGKTLGDIYLGKIKKWDDEAIAKLNPGLKLPSQNIAVVRRADGSGTSFVFTSYLAKVNEEWKNNVGTGSTVKWPIGLGGKGNDGIAAFVQRLPGAIGYVEYAYAKQNNLAYTKLISADGKPVSPTEENFANAAKGADWSKTFAQDLTNQKGEDAWPITSTTFILIHKDQKKPEQGTEVLKFFDWAYKTGAKQANDLDYASLPDSVVEQVRAAWKTNIKDSSGKPLY
|
OP(=O)(O)[O-]
| 0.36
| 6.443697
|
O=P([O-])(O)O
| -0.03997
|
MNPKVLKVGAIPDQNQDVLDKRFNLFSKELSKQLDVEVKYIPVINYIAAVTGFRTKDLDLVWFGGLSGVQARLQTPNSIVIAQRDIDKEFKSVFVVNKNLELNSISNIKGLKKLKNLRFTFGSENSTSGRLMPEYFLNQAGVEIKHFKGKKAGFSGSHDATIALVNSGAFDAGALNKQVWENNLKNNPKRTSNLELFWITPEYVDYHWVAQGDLENRFGEGFTKELKSVILNLDIKQKSHKQILDMFNAKRFIKAESKQYKNIEEIGRKLNKIRLEHHHHHH
|
CP(=O)(O)O
| 108.800003
| 3.963371
|
CP(=O)(O)O
| -1.630055
|
MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYNLEHHHHHH
|
c1ccc(c(c1)C(=O)O)O
| 0.09
| 7.045757
|
O=C(O)c1ccccc1O
| 0.345998
|
HCHQQLNSLPTMEGPPTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 270
| 3.568636
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.883111
|
HCHQQLNSLPTMEGPPTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 510
| 3.29243
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -2.060181
|
HCHQQLNSLPTMEGPPTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,400
| 2.853872
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.341331
|
HCHQQLNSLPTMEGPPTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,900
| 2.721246
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.426355
|
HCHQQLNSLPTMEGPPTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI
|
O(C1C(O)C(O)C(O)OC1CO)C1C(OC2C(O)C(O)C(O)C(C)O2)C(O)C(O)C(CO)O1
| 580
| 3.236572
|
CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| -2.09599
|
MSSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTSSTVPGDQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTSSTVPGDQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTAT
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 1.23
| 5.910095
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.382051
|
DNILYSGETLSPGEFLNNGRYVFIMQEDCNLVLYDVDKPIWATNTGGLDRRCHLSMQSDGNLVVYSPRNNPIWASNTGGENGNYVCVLQKDRNVVIYGTARWATGTNIH
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
| 2,000
| 2.69897
|
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -2.440636
|
DNILYSGETLSPGEFLNNGRYVFIMQEDCNLVLYDVDKPIWATNTGGLDRRCHLSMQSDGNLVVYSPRNNPIWASNTGGENGNYVCVLQKDRNVVIYGTARWATGTNIH
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 2,000
| 2.69897
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -2.440636
|
MGSSHHHHHHSSGLVPRGSHMELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
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
| 1.7
| 5.769551
|
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
| -0.472151
|
MGSSHHHHHHSSGLVPRGSHMELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)N[C@H]5CC([C@@H]([C@H]([C@@H]5O)O)O)CO
| 10
| 5
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1N[C@H]1CC(CO)[C@H](O)[C@@H](O)[C@@H]1O
| -0.965494
|
MGSSHNHNHNHNHNHNDYDIPTTENLYFQGSPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC
| 0.77
| 6.113509
|
COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](NC(C)=O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
| -0.251647
|
AETVSFNFNSFSEGNPAINFQGDVTVLSNGNIQLTNLNKVNSVGRVLYAMPVRIWSSATGNVASFLTSFSFEMKDIKDYDPADGIIFFIAPEDTQIPAGSIGGGTLGVSDTKGAGHFVGVEFDTYSNSEYNDPPTDHVGIDVNSVDSVKTVPWNSVSGAVVKVTVIYDSSTKTLSVAVTNDNGDITTIAQVVDLKAKLPERVKFGFSASGSLGGRQIHLIRSWSFTSTLITTTRRS
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 1,370
| 2.863279
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.3353
|
GSFTSSNTTTDTSTNSSKKGNVTVTFIPKLTGNAFFESANKGAQKYSEQWGFKVDYEGDANASAASQVSVINKAVQQGTNAICLSSVDAAGVKDALKAAADAGVTVTTWDSDVDPSVRKVMVSQGTPEQLGQMLVQMGYDSLKERGKDPEKDAIKYCWHYSNATVTDQNSWQVEGEKYIKSKYPNWQNVAPDNYYSNQDAEQAISVGESILSAHSDIDLIICNDSTALPGQAQAAQNKGLTAKNVTITGFASPNSMKQYCNDGILTRWGLWDCGIQGAMGCYMAYYIASGNSVKVGDKIEIPTVGTVEVMPNSVLDPKADDSDTSSGVVLLPERTIFTKDNMNNYDF
|
C[C@@]1(C([C@H](CO1)O)(O)O)O
| 0.81
| 6.091515
|
C[C@@]1(O)OC[C@H](O)C1(O)O
| -0.265747
|
PTEFLYTSKIAAISWAATGGRQQRVYFQDLNGKIREAQRGGDNPWTGGSSQNVIGEAKLFSPLAAVTWKSAQGIQIRVYCVNKDNILSEFVYDGSKWITGQLGSVGVKVGSNSKLAALQWGGSESAPPNIRVYYQKSNLSGSSIHEYVWSGKWTAGASFGSTAPGTGIGATAIGPGRLRIYYQATDNKIREHCWDSNSWYVGGFSASASAGVSIAAISWGSTPNIRVYWQKGREELYEAAYGGSWNTPGQIKDASRPTPSLPDTFIAANSSGNIDISVFFQASGVSLQQWQWISGKGWSIGAVVPTGTPAGW
|
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O
| 24.1
| 4.617983
|
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
| -1.210397
|
QSLVADVGDDHHAWHRLLDQALNQRRFELFFQPVVAAQDTQLVLHYKVLSRLLDEQGQTIPAGRFLPWLERFGWTARLDRLMLERVLEQMAGHEESLALNLSSATLADPQALNKVFEILRAHSNLGARLTLEIGEEQLPEQAVLEQLTRRLRELGFSLSLQRFGGRFSMIGNLARLGLAYLKIDGSYIRAIDQESDKRLFIEAIQRAAHSIDLPLIAERVETEGELSVIREMGLYGVQGQLFGEPKPWG
|
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
| 13.1
| 4.882729
|
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
| -1.040674
|
MDPFASTRTFNLAMTDIGEMYFMPPLMEALAQRAPHIQISTLRPNAGNLKEDMESGAVDLALGLLPELQTGFFQRRLFRHRYVCMFRKDHPSAKSPMSLKQFTELEHVGVVALNTGHGEVDGLLERAGIKRRMRLVVPHFIAIGPILHSTDLIATVPQRFAVRCEVPFGLTTSPHPAKLPDIAINLFWHAKYNRDPGNMWLRQLFVELFSEAHHHHHH
|
c1ccc(c(c1)C(=O)O)O
| 11.8
| 4.928118
|
O=C(O)c1ccccc1O
| -1.011576
|
MGHHHHHHHHLVPRGSMFADLDYDIEEDKLGIPTVPGKVTLQKDAQNLIGISIGGGAQYCPCLYIVQVFDNTPAALDGTVAAGDEITGVNGRSIKGKTKVEVAKMIQEVKGEVTIHYNKLQQSAV
|
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O
| 0.513
| 6.289883
|
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C2CCCC2)(c2ccc(Br)cc2)CC1
| -0.138577
|
MGHHHHHHHHLVPRGSMFADLDYDIEEDKLGIPTVPGKVTLQKDAQNLIGISIGGGAQYCPCLYIVQVFDNTPAALDGTVAAGDEITGVNGRSIKGKTKVEVAKMIQEVKGEVTIHYNKLQQSAV
|
c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](CC4CC4)C(=O)O)C(F)(F)F
| 0.573
| 6.241846
|
O=C(O)[C@H](CC1CC1)NC(=O)C1(c2ccc(Br)cc2)CCN(Cc2ccccc2C(F)(F)F)CC1
| -0.169373
|
SEGVGTFRMVPEEEQELRAQLEQLTTKDHGPVFGPCSQLPRHTLQKAKDELNEREETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPAWFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLFGPQAQAENTAF
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
| 0.01
| 8
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
| 0.957743
|
LDCTVIDGNLKQIDAGSGSVVGVNNLNETFVLIDNVFTKISGSLKHFSVGPAGQLGVNTANNIFKYQSGGFVQLAGLLKQVDAGGDQIIAGVNMYDDIYCLNMDANNKWPSSNTPWVQLNGKLKYYSCGPYSCWGVNSNDQIFIMKDVSSNVCSGSGSFINIPGLLSMIEVATDGSVFGVNSQGNLYQRTGVTRSKPDGTDWISMVACPNGHKHVSFDLGVLWLVCVDGSIRKCILTD
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
| 300
| 3.522879
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.912445
|
LDCTVIDGNLKQIDAGSGSVVGVNNLNETFVLIDNVFTKISGSLKHFSVGPAGQLGVNTANNIFKYQSGGFVQLAGLLKQVDAGGDQIIAGVNMYDDIYCLNMDANNKWPSSNTPWVQLNGKLKYYSCGPYSCWGVNSNDQIFIMKDVSSNVCSGSGSFINIPGLLSMIEVATDGSVFGVNSQGNLYQRTGVTRSKPDGTDWISMVACPNGHKHVSFDLGVLWLVCVDGSIRKCILTD
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
| 300
| 3.522879
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.912445
|
ATRPIDGLTDEDIREILTRYKKIALVGASPKPERDANIVMKYLLEHGYDVYPVNPNYEEVLGRKCYPSVLDIPDKVEVVDLFVNPAKAWRFVVYAIKKGAKVVWFQYNTYYPLAARQAKEAGPIIVANRCMMREHERLLGE
|
CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
| 0.13
| 6.886056
|
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
| 0.243617
|
MDKTVTLATVGTTNPFSYEKKGKLTGYDIEVAKEVFKASDKYDVKYQKTEWTSIFSGLDSDKYQIGANNISYTKERANKYLYSNPTASNPLVLVVPKDSDIKSYNDIAGHSTQVVQGNTTVPMLQKFNKNHENNQVKLNFTSEDLAHQIRNVSDGKYDFKIFEKISAETIIKEQGLDNLKVIDLPSDQKPYVYFIFAQDQKDLQKFVNKRLKKLYENGTLEKLSKKYLGGSYLPDKKDMKLEHHHHHH
|
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
| 12.2
| 4.91364
|
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
| -1.020857
|
MASYPKLTGTVIGTQGSWNNIGNTIHKAFDGDLNTFFDGPTANGCWLGLDFGEGVRNVITQIKFCPRSGYEQRMIGGIFQGANKEDFSDAVTLFTITSLPGSGTLTSVDVDNPTGFRYVRYLSPDGSNGNIAELQFFGTPAGEENDDLEHHHHHH
|
O(CC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(O)C(OC2C(O)C(O)C(O)OC2CO)O1)C1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(O)CO1
| 0.565
| 6.247952
|
OCC1OC(OC2C(COC3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.165458
|
MASYPKLTGTVIGTQGSWNNIGNTIHKAFDGDLNTFFDGPTANGCWLGLDFGEGVRNVITQIKFCPRSGYEQRMIGGIFQGANKEDFSDAVTLFTITSLPGSGTLTSVDVDNPTGFRYVRYLSPDGSNGNIAELQFFGTPAGEENDDLEHHHHHH
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 3,440
| 2.463442
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -2.591628
|
ASYKVNIPAGPLWSNAEAQQVGPKIAAAHQGNFTGQWTTVVESAMSVVEVELQVENTGIHEFKTDVLAGPLWSNDEAQKLGPQIAASYGAEFTGQWRTIVEGVMSVIQIKYTF
|
O=C(NC1C(O)C(OC2C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(COC3C(O)C(O)C(O)C(CO)O3)O2)C(CO)OC1OC1C(O)C(NC(=O)C)C(O)OC1CO)C
| 2.9
| 5.537602
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2NC(C)=O)C1O
| -0.620849
|
EDKYTDKYDNINLDEILANKRLLVAYVNCVMERGKCSPEGKELKEHLQDAIENGCKKCTENQEKGAYRVIEHLIKNEIEIWRELTAKYDPTGNWRKKYEDRAKAAGIVIPEE
|
C(CCCCCCBr)CCCCCO
| 0.93
| 6.031517
|
OCCCCCCCCCCCCBr
| -0.30421
|
SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQRGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIKLFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQFGSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESAYVEMKYLLALRSENGNSTYSRDLAHHHHHH
|
CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O
| 0.00029
| 9.537602
|
CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
| 1.943467
|
SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQRGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIKLFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQFGSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESAYVEMKYLLALRSENGNSTYSRDLAHHHHHH
|
c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4
| 0.005
| 8.30103
|
c1cnc2cc3c(cc2n1)[C@H]1CNC[C@@H]3C1
| 1.150727
|
SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQRGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIKLFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQFGSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESAYVEMKYLLALRSENGNSTYSRDLAHHHHHH
|
c1c(cncc1OC[C@@H]2CCN2)[C@H]3C[C@@H]3CCO
| 0.0128
| 7.89279
|
OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
| 0.889013
|
MSAIPCEGQNAEPASAASGEWQPRTPEQTLYAYVRCLNDSSASIEQKINWVKWHPDTTYESQCYVKCVSEELRLYDPKEKRFRPERFVLQAESFFHADPEQLQALKNNAEPMLAGVLADNSCESVFNKYATFYATHHSTILRMFHGDYRDIGNTYAKLGNGVKQIGQMFVDFCEKRTDFKWNEDNSCPPEAFLDCVFRGFRWITEEGEVNVNEIRRDYEAAGKGAADMADYCGSVKAGARQLYNCLRDKGADSLVAVIRDRNQKTAFYFDLSSKEEPWKSAVDFANNL
|
C/C(=CCC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
| 0.0233
| 7.632644
|
COC(=O)/C=C(\C)CCC=C(C)CC[C@H]1OC1(C)C
| 0.722239
|
SQPNATLYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLTEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPR
|
Cc1cccc(c1C)Nc2ccccc2C(=O)O
| 0.089
| 7.05061
|
Cc1cccc(Nc2ccccc2C(=O)O)c1C
| 0.349109
|
VTKVISQASPVPTSIPGVADLVGFGTGGVYIIRNSLLVQVVKVINNFGYDAGGWRTEKHVRLLADTTGDNQSDVVGFGEDGVWISTNNGDNTFTDPPSHVLANFSYLAGGWRVEKHIRFMADMRKTGRADIVGFGEAGILISRNNGSSQFAPTQLALNDFAYAQGWRLDRHLRFLGDITGNGLLDVVGFGENHVFVAKNNGNGTFQPAQAVVNNFCVGAGGWTIASHPRVIADLTGDSRADILGFGGAGVYTSLNNGNGTFGAVNLVLMDFGVASGWRTAKHVRCVAPLTSKKVGDIIGFGDAGVYVALNNGDGTFGPVKRVINNFGYNQGWRVDKHPRFVVDLTGDGAADIVGFGENSTWACMNKGDGTFGPDMKLISDDTSSKGWTLEKTVRYAANLYA
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
| 0.45
| 6.346787
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -0.102097
|
VTKVISQASPVPTSIPGVADLVGFGTGGVYIIRNSLLVQVVKVINNFGYDAGGWRTEKHVRLLADTTGDNQSDVVGFGEDGVWISTNNGDNTFTDPPSHVLANFSYLAGGWRVEKHIRFMADMRKTGRADIVGFGEAGILISRNNGSSQFAPTQLALNDFAYAQGWRLDRHLRFLGDITGNGLLDVVGFGENHVFVAKNNGNGTFQPAQAVVNNFCVGAGGWTIASHPRVIADLTGDSRADILGFGGAGVYTSLNNGNGTFGAVNLVLMDFGVASGWRTAKHVRCVAPLTSKKVGDIIGFGDAGVYVALNNGDGTFGPVKRVINNFGYNQGWRVDKHPRFVVDLTGDGAADIVGFGENSTWACMNKGDGTFGPDMKLISDDTSSKGWTLEKTVRYAANLYA
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
| 0.45
| 6.346787
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -0.102097
|
QNLPQRYIELVVVADHRVFMKYNSDLNTIRTRVHEIVNFINGFYRSLNIHVSLTDLEIWSNEDQINIQSASSDTLNAFAEWRETDLLNRKSHDNAQLLTAIELDEETLGLAPLGTMCDPKLSIGIVQDHSPINLLMGVTMAHELGHNLGMEHDGKDCLRGASLCIMRPGLTKGRSYEFSDDSMHYYERFLKQYKPQCILNKP
|
CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O
| 0.52
| 6.283997
|
COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(=O)O)cc1
| -0.142351
|
QNLPQRYIELVVVADHRVFMKYNSDLNTIRTRVHEIVNFINGFYRSLNIHVSLTDLEIWSNEDQINIQSASSDTLNAFAEWRETDLLNRKSHDNAQLLTAIELDEETLGLAPLGTMCDPKLSIGIVQDHSPINLLMGVTMAHELGHNLGMEHDGKDCLRGASLCIMRPGLTKGRSYEFSDDSMHYYERFLKQYKPQCILNKP
|
CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
| 0.006
| 8.221848
|
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
| 1.099965
|
LKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAHVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYNSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGHAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAGIPRTD
|
c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]
| 271.799988
| 3.565751
|
O=[N+]([O-])c1ccc(O)c2ncccc12
| -1.884961
|
MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY
|
CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O
| 50
| 4.30103
|
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
| -1.413589
|
MGSSHHHHHHSSGLVPRGSHMNQSSLLAEFGDPITRVENALQALREGRGVLLLDDEDRENEGDIIYAVESLTTAQMALMIRECSGIVCLCLTEAQADRLALPPMVVNNNSANQTAFTVSIEAKHGVTTGVSAQDRVTTIKTAANPQAKPEDLARPGHVFPLRARAGGVLARRGHTEGTVDLMQMAGLQPAGVLCELTNPDGSMAKTPEIIEFGKLHNMPVLTIEDMVQYRIQFDLKLA
|
C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O
| 100
| 4
|
O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
| -1.606573
|
SVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVS
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 0.02
| 7.69897
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| 0.764759
|
MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 14
| 4.853872
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -1.059173
|
QVTTEAPAKVVKHSKKQDENIVVNKFKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGEVPYREGQSIGIVPDGIDKNGKPHKLRLYSIASSAIGDFGDSKTVSLCVKRLVYTNDAGEVVKGVCSNFLCDLKPGSEVKITGPVGKEMLMPKDPNATVIMLGTGTGIAPFRSFLWKMFFEKHEDYQFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPENFRLDFAVSREQVNDKGEKMYIQTRMAQYAEELWELLKKDNTFVYMCGLKGMEKGIDDIMVSLAAKDGIDWIEYKRTLKKAEQWNVEVS
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 0.2
| 6.69897
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| 0.12368
|
QVTTEAPAKVVKHSKKQDENIVVNKFKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGEVPYREGQSIGIVPDGIDKNGKPHKLRLYSIASSAIGDFGDSKTVSLCVKRLVYTNDAGEVVKGVCSNFLCDLKPGSEVKITGPVGKEMLMPKDPNATVIMLGTGTGIAPFRSFLWKMFFEKHEDYQFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPENFRLDFAVSREQVNDKGEKMYIQTRMAQYAEELWELLKKDNTFVYMCGLKGMEKGIDDIMVSLAAKDGIDWIEYKRTLKKAEQWNVEVS
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 5.5
| 5.259637
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -0.799046
|
TQAKAKHADVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPESGATVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADQLWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETS
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 0.01
| 8
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| 0.957743
|
TQAKAKHADVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPESGATVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADQLWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETS
|
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
| 550
| 3.259637
|
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
| -2.081204
|
KEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGKKSIRYKVMDILKSHDQFDEKKKKRVHVEVY
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
| 2.9
| 5.537602
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
| -0.620849
|
TTVNETTPIAPAKVLPDAQTVTSVRHWTDTLFSFRVTRPQTLRFRSGEFVMIGLLDDNGKPIMRAYSIASPAWDEELEFYSIKVPDGPLTSRLQHIKVGEQIILRPKPVGTLVIDALLPGKRLWFLATGTGIAPFASLMREPEAYEKFDEVIMMHACRTVAELEYGRQLVEALQEDPLIGELVEGKLKYYPTTTREEFHHMGRITDNLASGKVFEDLGIAPMNPETDRAMVCGSLAFNVDVMKVLESYGLREGANSEPREFVVEKAFVGEGI
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
| 204
| 3.69037
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
| -1.80507
|
TTVNETTPIAPAKVLPDAQTVTSVRHWTDTLFSFRVTRPQTLRFRSGEFVMIGLLDDNGKPIMRAYSIASPAWDEELEFYSIKVPDGPLTSRLQHIKVGEQIILRPKPVGTLVIDALLPGKRLWFLATGTGIAPFASLMREPEAYEKFDEVIMMHACRTVAELEYGRQLVEALQEDPLIGELVEGKLKYYPTTTREEFHHMGRITDNLASGKVFEDLGIAPMNPETDRAMVCGSLAFNVDVMKVLESYGLREGANSEPREFVVEKAFVGEGI
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 222
| 3.653647
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -1.828612
|
GSMAAAGRRILADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVVYTNDAGEVVKGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILRLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGRIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHY
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
| 0.0011
| 8.958608
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
| 1.572286
|
GSMAAAGRRILADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVVYTNDAGEVVKGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILRLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGRIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHY
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 7.5
| 5.124939
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -0.885398
|
MRPYYIAIVGSGPSAFFAAASLLKAADTTEDLDMAVDMLEMLPTPWGLVRSGVAPDQPKIKSISKQFEKTAEDPRFRFFGNVVVGEHVQPGELSERYDAVIYAVGAQSDRMLNIPGEDLPGSIAAVDFVGWYNAHPHFEQVSPDLSGARAVVIGNGNVALDVARILLTDPDVLARTDIADHALESLRPRGIQEVVIVGRRGPLQAAFTTLELRELADLDGVDVVIDPAELDGITDEDAAAVGKVCKQNIKVLRGYADREPRPGHRRMVFRFLTSPIEIKGKRKVERIVLGRNELVSDGSGRVAAKDTGEREELPAQLVVRSVGYRGVPTPGLPFDDQSGTIPNVGGRINGSPNEYVVGWIKRGPTGVIGTNKKDAQDTVDTLIKNLGNAKEGAECKSFPEDHADQVADWLAARQPKLVTSAHWQVIDAFERAAGEPHGRPRVKLASLAELLRIGLG
|
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)[N+]5=CC(C(=O)C=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
| 16
| 4.79588
|
NC(=O)C1C=[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1=O
| -1.096351
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N
| 0.5
| 6.30103
|
[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.131431
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSSC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
| 20
| 4.69897
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -1.158478
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
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)OP(=O)(O)O)O)O)O)C(=O)N
| 40
| 4.39794
|
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
| -1.351462
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
| 2
| 5.69897
|
Nc1ncnc2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -0.517399
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
c1ccc2c(c1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N
| 23
| 4.638272
|
[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3nc4ccccc4[nH]3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.19739
|
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIEDLEHHHHHH
|
c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
| 140
| 3.853872
|
Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -1.700252
|
MEKYHGLEKIGEGTYGVVYKAQNNYGETFALKKIRLEKEDEGIPSTTIREISILKELKHSNIVKLYDVIHTKKRLVLVFEHLDQDLKKLLDVCEGGLESVTAKSFLLQLLNGIAYCHDRRVLHRDLKPQNLLINREGELKIADFGLARAFGIPVRKYTHEVVTLWYRAPDVLMGSKKYSTTIDIWSVGCIFAEMVNGTPLFPGVSEADQLMRIFRILGTPNSKNWPNVTELPKYDPNFTVYEPLPWESFLKGLDESGIDLLSKMLKLDPNQRITAKQALEHAYFKENN
|
c1ccc2c(c1)C(=O)/C(=C/3c4cc(ccc4NC3=O)S(=O)(=O)O)/N2
| 5.5
| 5.259637
|
O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O
| -0.799046
|
MEKYHGLEKIGEGTYGVVYKAQNNYGETFALKKIRLEKEDEGIPSTTIREISILKELKHSNIVKLYDVIHTKKRLVLVFEHLDQDLKKLLDVCEGGLESVTAKSFLLQLLNGIAYCHDRRVLHRDLKPQNLLINREGELKIADFGLARAFGIPVRKYTHEVVTLWYRAPDVLMGSKKYSTTIDIWSVGCIFAEMVNGTPLFPGVSEADQLMRIFRILGTPNSKNWPNVTELPKYDPNFTVYEPLPWESFLKGLDESGIDLLSKMLKLDPNQRITAKQALEHAYFKENN
|
CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
| 0.13
| 6.886056
|
CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
| 0.243617
|
GWKTNKYGTLYKSESASFTPNTDIITRTTGPFRSMPQSGVLKAGQTIHYDEVMKQDGHVWVGYTGNSGQRIYLPVRTWNKSTNTLGVLWGTIKVLWGTIK
|
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)N
| 890
| 3.05061
|
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(N)=O
| -2.215207
|
MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLS
|
c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O
| 0.003162
| 8.500038
|
O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
| 1.278307
|
MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLS
|
c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O
| 0.0063
| 8.20066
|
O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21
| 1.086381
|
MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLS
|
CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
| 0.005012
| 8.299989
|
CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
| 1.150059
|
MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLS
|
c1c2c(cc(c1Cl)OCC3CCC3)OC(=O)N2CCC(=O)O
| 251.199997
| 3.59998
|
O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
| -1.863017
|
MGSSHHHHHHSSGLVPRGSHMMSESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLDTTKNKNLKSINLAISARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYGLHGEAINSINRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFAIGEDLKTPHTEKYDFVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGGNFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRVREFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILLGDAAHAMVPFYGQGMNCGFEDVRILMALLKKHSGDRSRAFTEYTQTRHKDLVSITELAKRNYKEMSHDVTSKRFLLRKKLDA
|
c1cc(c(cc1C(=O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl
| 0.14
| 6.853872
|
O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
| 0.222984
|
MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVHAAEQRMLETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGGTGALRQALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAETRGVDFEGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEKTGALPLIDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRERTGCLLALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPELRADWMAELEAVRSGMLRLREQLAGELRDLSGSDRFGFVAEHRGMFSRLGATPEQVKRIKEEFGIYMVGDSRINIAGLNDNTIPILARAIIEVGV
|
COc1ccc(cc1OC)CCC(=O)O
| 280
| 3.552842
|
COc1ccc(CCC(=O)O)cc1OC
| -1.893236
|
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.