seq stringlengths 24 4.72k | smiles stringlengths 4 443 | affinity_uM float32 0 400k | neg_log10_affinity_M float32 0.4 15.2 | affinity float32 -3.14 4.69 | contacts_5A list | contacts_8A list | contacts_11A list | contacts_15A list |
|---|---|---|---|---|---|---|---|---|
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10811,
10814,
10818,
10820,
10822,
10824,
10826,
10828,
10830,
10832,
10833,
10835,
10838,... | [
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7733,
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8790,
9800,
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10310,
10312,
10314,
10316,
10771,
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... | [
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2118,
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3650,
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3656,
3658,
3660,
3664,
3665,
3667,
3670... |
AEFSDAVTEETLKKQVAEAWSRRTPFSHEVIVMDMDPFLHCVIPNFIQSQDFLEGLQKELMNLDFHEKYNDLYKFQQSDDLKKRREPHISTLRKILFEDFRSWLSDISKIDLESTIDMSCAKYEFTDALLCHDDELEGRRIAFILYLVPPWDRSMGGTLDLYSIDEHFQPKQIVKSLIPSWNKLVFFEVSPVSFHQVSEVLSEEKSRLSISGWFHGPSLTRPPNYFEPPIPRSPHIPQDHEILYDWINPTYLDMDYQVQIQEEFEESSEILLKEFLKPEKFTKVCEALEHGHVEWSSRGPPNKRFYEKAEESKLPEILKE... | O=C(O)c1ccnc(C(=O)O)c1 | 2.3 | 5.638272 | -0.37302 | [
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7... | [
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38401,
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6... | [
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3... | [
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19467,
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19987,
19989,
20481,
20483,
20485,
20487,
20489,
20490,
20491,
20492,
20494,
2... |
EKTVIKNTGTISISQLNKNVWVHTELGSAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 0.02 | 7.69897 | 0.716373 | [
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41994,
43016,
43018,
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83969,
8... | [
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17921,
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28187,
4... | [
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1... | [
5651,
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13335,
13339,
13825,
13827,
13829,
13832,
13834,
13... |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=c1cc(C(F)(F)F)c2c([nH]1)CCC2 | 1,000 | 3 | -1.76775 | [
21512,
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89112,
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9... | [
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... | [
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1... | [
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1555,
1557,
1560,
1561,
15... |
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMISEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N | 3.5 | 5.455932 | -0.469415 | [
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19457,
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194... | [
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9760,
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9763... | [
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8705,
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8728,
8729,
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8731,
8733... | [
1028,
1029,
2561,
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3592,
3595,
3597,
3598,
3599,
3601,
3604,
3637,
3639,
4097,
4609,
4610,
4612... |
MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVDL... | C[N+](C)(CCF)CCCC(=O)O | 0.61 | 6.21467 | -0.068306 | [
89608,
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90626,
90628,
90631,
90632,
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99332,
99335,
99336,
103437,
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... | [
25619,
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91145,
92167,
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92169,
92673,
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92679,
92680,
92681,
9... | [
23044,
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87560,
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8... | [
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24066,
24068,
24071,
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24073,
24075,
24076,
24077,
24078,
24081,
24083,
2... |
SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAA... | C=C/C(C)=C/C1(C)SC(=O)C(CCC)=C1O | 305 | 3.5157 | -1.495124 | [
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1428... | [
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8... | [
29210,
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72207,
72209,
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72709,
72711,
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72721,
72722,
72727,
72730,
72731,
72734,
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74241,
7... | [
21522,
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23066,
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28187,
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29202,
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30235,
30240,
30738,
30741,
30743,
30745,
30746,
30747,
31253,
31255,
31257,
31258,
3... |
LIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVLIVNVINGPNLGRLGRRGGTTHDELVALIEREAAELGLKAVVRQSD... | O=C(O)C1(O)C=C(CO)C(O)C(O)C1 | 11.2 | 4.950782 | -0.736464 | [
4624,
4625,
5136,
5137,
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5644,
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8705,
8707,
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38410,
38412,
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38419,
38421,
38423,
38425,
38926,
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3... | [
4103,
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4110,
4112,
4113,
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4615,
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5635,
5637,
5639,
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5648,
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5651,
5653,
5655,
5659,
6160... | [
3073,
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3585,
3587,
3589,
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4123,
4609,
4611,
4613,
4615,
4618... | [
2049,
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3585,
3587,
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3596,
3598,
3600,
3601,
3603,
3605,
3607... |
TRDQNGTWEMESNENFEGWMKALDIDFALRKIWVRLTQTLVIDQDGDNFKVKCTSTFWNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK | C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 0.042 | 7.376751 | 0.546031 | [
8213,
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20492,... | [
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9740... | [
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5150,
5152,
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5154... | [
513,
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3082,
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3086,
3088,
3093,
3107,
... |
SAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNVSAEVGRERIIDQEDLKFHEKVIEGYQEIIHQRFKSVNADQPLENVVEDTYQTIIKYLEKSAFITFEGPEGSGKTTVINEVYHRLVKDYDVIMTREPGGVPTGEEIRKIVLEGDMDIRTEAMLFAASRREHLVLKVIPALKEGKVVLCDRYIDSSLAYQGYARGIGVEEVRALNEFAINGLYPDLTIYLNV... | Cc1cn(C2CCC[NH+](C(CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O | 0.00033 | 9.481486 | 1.658704 | [
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25617,
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2... | [
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17961,
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17966,... | [
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4097,
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4105... | [
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2571,
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2602,
2604,
2605,
2606,
2607,
2609,
2611,
2617... |
AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSLMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANREGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTG... | CCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1 | 0.92 | 6.036212 | -0.162648 | [
13313,
14849,
14850,
14851,
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1... | [
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... | [
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7208,
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8705,
8707... | [
3085,
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3594,
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3598,
3599,
3601,
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3605,
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4104,
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4620,
4621,
4622,
4623,
4625,
4626,
4627,
4629,
4630,
4631,
4633,
4635... |
CSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDICSPGIWQLDTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAAWWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDI | Cn1c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2ccccc21 | 16.1 | 4.793174 | -0.819784 | [
20481,
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20488,
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22027,
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35375,
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3... | [
19467,
19976,
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20013,
20481,
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20510,
20511,
20516,
20525,
20527,
20528,
20529,
20530,
20531,
21000,
21001,
2... | [
7186,
7189,
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8215,
16400,
16912,
16919,
17424,
17936,
18443,
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19457,
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19464,
19465,
19467,
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19501,
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19505,
19506,
19507,
19969,
19970,
19972,
19974,
19976,
19977,
19979,
19982... | [
4104,
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4107,
4110,
4112,
4121,
4124,
4126,
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4137,
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7196,
7202,
7204,
7207,
7208,
7219,
8193,
8194,
8196,
8198,
8200... |
LVDEDAMSQIRKGHDTMFVVLTSRHKNLDTVRAVWTTGDIKTSVDSAVAINDLSVVVDLLNIVNQKASLWKLDLCTTVLPQIEKLLQSKYESYVQTGCTSLKLILQRFLPLITDILAAPPSREERLHKCRLCFKQLKSISGLVKSKSGLSGRHGSAFRELHLLMASMSLQMIVENVKLAREYALLGNYDSAMVYYQGVLDQMNKYLYSVKDTHLRQKWQQVWQEINVEAKQVKDIMKTLESFKL | CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)O | 9 | 5.045757 | -0.686255 | [
8193,
8194,
8196,
9732,
10242,
10244,
10246,
10247,
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46117,
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47640... | [
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9737,
9738,
9741,
9768,
9771,
10241,
10242,
10... | [
6145,
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6148,
6179,
6657,
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6660,
6662,
6665,
6666,
6671,
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7693,
7695,
7697,
7707,
7715,
7720,
8193,
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8196,
8198,
8199,
8201,
8202... | [
4628,
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5121,
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5140,
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5155,
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5633,
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6165,
6168,
6171,
6172,
6175,
6177,
6179,
6181,
6182,
6184,
6657,
6658,
6660... |
QGETHEFTAEISQLMSLIINTVYSNKEIFLRELISNASDALDKIRYQALSDPSQLESEPELFIRIIPQKDQKVLEIRDSGIGMTKADLVNNLGTIAKSGTKSFMEALSAGADVSMIGQFGVGFYSLFLVADHVQVISKHNDDEQYVWESNAGGKFTVTLDETNERLGRGTMLRLFLKEDQLEYLEEKRIKEVVKKHSEFVAYPIQLVVTKEVEK | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O | 125 | 3.90309 | -1.290329 | [
16409,
18433,
18434,
18436,
18441,
18443,
18444,
18452,
18453,
18454,
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39937,
39938,
39940,
41477,
41988,
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41990,
42498,
42500,
42501,
42502,
4... | [
5660,
7196,
16385,
16393,
16395,
16396,
16405,
16406,
16409,
16412,
16414,
16415,
16421,
16423,
16897,
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16900,
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16905,
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16917,
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16921,
16924,
17409,
17921,
17922,
17924,
17929,
17931,
17932,
17945,
17951,
17959,
184... | [
3601,
3602,
3604,
3612,
5649,
5650,
5652,
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5657,
5660,
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9238,
9241,
9244,
14361,
14849,
14859,
14860,
14869,
14870,
14873,
14876,
14887,
15361,
15... | [
2577,
3089,
3090,
3092,
3100,
3586,
3590,
3591,
3593,
3595,
3596,
3597,
3599,
3601,
3602,
3604,
3605,
3606,
3609,
3612,
3614,
3615,
3618,
3621,
3623,
3625,
3627,
3629,
3631,
4108,
4109,
4111,
4113,
4114,
4116,
4117,
4118,
4121,
4124,
4126... |
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN... | Cc1ccc2c(c1)SC(c1ccc(N(C)C)cc1)N2C | 2.6 | 5.585027 | -0.401169 | [
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33794,
33796,
33797,
33802,
34308,
34309,
34820,
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58382,
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60420,
60421,
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6... | [
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34336,
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34817,
34818,
34820,
34821,
34822,
34824,
34826,
34829,
34830,
3... | [
32769,
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33281,
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33808,
33810,
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33820,
3... | [
31746,
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31758,
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32257,
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32288,
32290,
32769,
32770,
32772,
32773,
32774,
32776,
32778,
32781,
32782,
32784,
3... |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN | C=C1C(O)CC(=C/C=C2\CCCC3(C)C2CCC3C(C)C(CCCC)CC(O)(CC)CC)CC1O | 0.00179 | 8.747147 | 1.270494 | [
10753,
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10810,
10812,
12801,
12803,
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14337,
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5... | [
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12860,
14337,
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1... | [
8705,
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9729,
10241,
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10765,
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10780,
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10810,
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11265,
11... | [
6657,
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8761,
8762,
8764,
9217,
9219,
9221,
9223,
9225,
9226,
9273,
9274,
9276... |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFPICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE | CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1 | 0.081 | 7.091515 | 0.39524 | [
21505,
21506,
21507,
21526,
21528,
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79370,
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89121,
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89126,
89630,
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89633,
8... | [
545,
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21526,
21528,
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21531,
21533,
21534,
2... | [
538,
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1050,
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12826,
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13334,
13336,
13338,
13339,
13341,
13352,
13353,
13356,
13359,
13361,
13363,
13825,
13826... | [
514,
515,
516,
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521,
530,
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534,
536,
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541,
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1038,
1039,
1042,
1044,
1046,
1048,
1050,
1051,
1053,
1054,
1055,
1057,
1060... |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFPICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE | CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1 | 0.081 | 7.091515 | 0.39524 | [
21505,
21506,
21507,
21526,
21528,
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13825,
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1060... |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl | 0.5 | 6.30103 | -0.022652 | [
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3585... |
HTIMTFYPTMEEFADFNTYVAYMESQGAHQAGLAKVIPPKEWKARQMYDDIEDILIATPLQQVTSGQGGVFTQYHKKKKAMRVGQYRRLANSKKYQTPPHQNFADLEQRYWKSHPGNPPIYGADISGSLFEESTKQWNLGHLGTILDLLEQECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHFGEPKTWYVVPPEHGQHLERLARELFPDISAFLRHKVALISPTVLKENGIPFNCMTQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMAVTFSMDPFVRIVQPESY | O=C(O)c1ccnc(C(=O)O)c1 | 0.914 | 6.039054 | -0.161146 | [
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... |
LQAKRFQAQSLGTTYVYDFPEMFRQALFKMWPSPDKYPKDILTYTELVLDPQGQLVEMNRLPGGNEVGMVAFKMTLKTLEYPEGRDIILISNDITFRIGSFGPGEDLLYLRASELARAEGIPRVYLAANSGARIGLAEEIKHMFQVAWVDPEDPHKGIKYLYLTPQDYTRISSLNSVHCKHVEEDGESRYVITDIIGKEEGLGVENLRGSGMIAGETSQDYDEIVTISMVSCRALGIGAYLVRLGQRVIQVENSHIILTGATALNKVLGRDVYTSNNQLGGVQIMHHNGVSHVTVPDDFEGVCTILEWLSYMPKDNRSPV... | CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C[NH3+])cc3)nc3ccccc23)CC1 | 0.33 | 6.481486 | 0.072747 | [
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QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTI... | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 0.39 | 6.408936 | 0.034393 | [
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RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIAD... | COc1cc(-c2nn(C3CCC([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C | 1.22 | 5.91364 | -0.227446 | [
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8... |
PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK | O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(O)c2c1 | 0.29 | 6.537602 | 0.102412 | [
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PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK | O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(O)c2c1 | 0.29 | 6.537602 | 0.102412 | [
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IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQS | CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1 | 0.77 | 6.113509 | -0.121785 | [
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9740,
9743,
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9748,
9749,
9752,
9754,
9756,
9757,
9758,
9759,
9761,
9764,
9766,
9768,
10266,
102... |
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQS | CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1 | 0.77 | 6.113509 | -0.121785 | [
11812,
13338,
13340,
13341,
13342,
13343,
13345,
13348,
13350,
13352,
13832,
13834,
13836,
13841,
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13844,
13845,
13848,
13850,
13852,
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13855,
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13860,
13864,
14348,
16391,
16392,
16394,
16396,
16399,
16401,
16402,
18945,
18946,
1... | [
11297,
11300,
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11812,
11814,
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12312,
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12831,
12833,
12836,
12838,
12840,
13316,
13320,
13324,
13329,
13330,
13332,
1... | [
10782,
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11297,
11300,
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11800,
11802,
11804,
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11806,
11807,
11809,
11812,
11814,
11816,
12291,
12292,
1... | [
7692,
8740,
9224,
9226,
9228,
9231,
9233,
9234,
9236,
9237,
9240,
9242,
9244,
9245,
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9736,
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9749,
9752,
9754,
9756,
9757,
9758,
9759,
9761,
9764,
9766,
9768,
10266,
102... |
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGPIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVGQMREPRGSDIAGTTSTLQE... | CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O | 99.800003 | 4.000869 | -1.238638 | [
27245,
27247,
27248,
27250,
27254,
27257,
27260,
27262,
27263,
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28783,
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29293,
29295,
29296,
29298,
29299,
29305,
29308,
29310,
29311,
33907,
33908,
33909,
3... | [
17507,
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19555,
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19557,
19564,
19580,
25197,
25199,
25200,
25209,
25212,
25214,
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25721,
25724,
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25731,
26733,
26735,
26736,
26738,
26739,
26740,
26741,
26742,
26745,
26748,
26750,
27137,
2... | [
11884,
11885,
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11890,
11891,
11892,
11893,
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16498,
16499,
16500,
16501,
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17481,
17482,
17485,
17487,
17488,
17499,
17502,
17504,
17506,
17507,
17508,
17509,
17511,
17514,
17516,
17517,
17522,
17523,
17532,
17548,
1... | [
623,
633,
636,
639,
6268,
6271,
6275,
7788,
7789,
7791,
7792,
7794,
7795,
7796,
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7798,
7801,
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7811,
10340,
10341,
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10349,
10351,
10352,
10354,
10355,
10356,
10357,
10358,
10361,
10364,
10366,
10367,
... |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL... | O=C(NC1CCCCC1)NC1CCCCC1 | 0.093 | 7.031517 | 0.363522 | [
136197,
136198,
136203,
136204,
136715,
136716,
171009,
171011,
171013,
171014,
171016,
171020,
171023,
171024,
171026,
171027,
171030,
171521,
171523,
171535,
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171538,
171539,
171540,
171541,
173075,
173076,
183826,
183827,
183828,
194581,
194582... | [
135681,
135683,
135685,
135686,
135691,
135692,
135695,
135696,
135698,
136193,
136195,
136197,
136198,
136200,
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136210,
136211,
136214,
136705,
136707,
136709,
136710,
136712,
136713,
136714,
136715,
136716... | [
134671,
134674,
134675,
135169,
135171,
135173,
135174,
135179,
135180,
135183,
135184,
135186,
135187,
135188,
135681,
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135685,
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135688,
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135690,
135691,
135692,
135695,
135696,
135698,
135699,
135700,
135701,
135702,
136193,
136195... | [
134162,
134163,
134657,
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134662,
134664,
134665,
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134668,
134671,
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135169,
135171,
135173,
135174,
135176,
135177,
135178,
135179,
135180,
135183,
135184,
135186,
135187,
135188... |
SPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKSPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLDLSTLTGKNVLIVEDIIDTGKTMQTLLS... | O=c1[nH]cnc2c1ncn2CC(CO)OCCP(=O)(O)O | 0.5 | 6.30103 | -0.022652 | [
67091,
67092,
67585,
67587,
67589,
67591,
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67597,
67598,
67601,
67603,
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68622,
68630,
68631,
68632,
68633,
68636,
68639,
68641,
69143,
69144,
69145,
69148,
6... | [
32276,
32788,
33299,
33300,
33811,
33812,
34324,
50193,
50195,
50196,
50209,
66577,
66579,
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67082,
67084,
67085,
67086,
67088,
67089,
67091,
67092,
67094,
6... | [
16385,
16387,
16389,
16897,
16899,
16901,
32272,
32273,
32275,
32276,
32278,
32279,
32280,
32281,
32287,
32289,
32775,
32784,
32785,
32787,
32788,
32790,
32791,
32792,
33286,
33287,
33288,
33294,
33296,
33297,
33299,
33300,
33302,
33303,
33304,
3... | [
1055,
2049,
3073,
3075,
3077,
3078,
3082,
3084,
3585,
3587,
4097,
4108,
5121,
5633,
6145,
6657,
12291,
12293,
12294,
12295,
13825,
13827,
13829,
13830,
13831,
13832,
13834,
14337,
14339,
14341,
14342,
14343,
14344,
14346,
14348,
14849,
14851,
... |
HHHHSSGLVPRGSHMSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITYQFVEDVISELAAISPSPYIHL... | CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O | 20 | 4.69897 | -0.869585 | [
95751,
95752,
95755,
95761,
95763,
95765,
95767,
95769,
95771,
110619,
140807,
140808,
140810,
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140825,
140827,
153105,
154126,
173057,
173058,
173061,
173063,
173064,
173066,
173081,
173083,
173570,
173575,
173576,
173578,
17357... | [
93185,
93186,
93189,
93191,
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93209,
93211,
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94227,
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95765,
95767,
95769,
95771,
108033,
108034,
... | [
93185,
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93201,
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93723,
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94218,
94219,
94221,
94222,
94223,
94225,
94227,
94229,
94231,
94233,
94235,
9... | [
91137,
91138,
91141,
91143,
91163,
92161,
92162,
92165,
92673,
92674,
92677,
92679,
92680,
92682,
92691,
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92695,
92697,
92699,
93185,
93186,
93189,
93191,
93192,
93194,
93195,
93197,
93198,
93199,
93201,
93203,
93205,
93207,
93209,
93211,
9... |
HHHHSSGLVPRGSHMSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITYQFVEDVISELAAISPSPYIHL... | CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O | 20 | 4.69897 | -0.869585 | [
95751,
95752,
95755,
95761,
95763,
95765,
95767,
95769,
95771,
110619,
140807,
140808,
140810,
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140821,
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140827,
153105,
154126,
173057,
173058,
173061,
173063,
173064,
173066,
173081,
173083,
173570,
173575,
173576,
173578,
17357... | [
93185,
93186,
93189,
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93192,
93205,
93207,
93209,
93211,
94216,
94225,
94227,
94229,
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95259,
95745,
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95755,
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95765,
95767,
95769,
95771,
108033,
108034,
... | [
93185,
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93201,
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93211,
93719,
93721,
93723,
94209,
94210,
94213,
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94216,
94218,
94219,
94221,
94222,
94223,
94225,
94227,
94229,
94231,
94233,
94235,
9... | [
91137,
91138,
91141,
91143,
91163,
92161,
92162,
92165,
92673,
92674,
92677,
92679,
92680,
92682,
92691,
92693,
92695,
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93185,
93186,
93189,
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93192,
93194,
93195,
93197,
93198,
93199,
93201,
93203,
93205,
93207,
93209,
93211,
9... |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 | 0.005 | 8.30103 | 1.034653 | [
17921,
17922,
17924,
17925,
17939,
17941,
17942,
17944,
17950,
17958,
17960,
18433,
18434,
18472,
19969,
19970,
19972,
19973,
19975,
19977,
19979,
21511,
21513,
21515,
21517,
21518,
21519,
21520,
39425,
39426,
39428,
40969,
40971,
40973,
40974,
4... | [
3097,
3098,
3106,
3107,
5145,
5155,
15873,
15874,
15891,
15893,
15910,
15912,
16385,
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16388,
16389,
16403,
16405,
16406,
16408,
16410,
16412,
16414,
16417,
16422,
16424,
16897,
16898,
16936,
17409,
17410,
17412,
17413,
17427,
17429,
17446,
... | [
2082,
2083,
3094,
3096,
3097,
3098,
3100,
3102,
3105,
3106,
3107,
3609,
3610,
3619,
5142,
5144,
5145,
5146,
5148,
5150,
5153,
5154,
5155,
6678,
6680,
6681,
6682,
6691,
7190,
7192,
7193,
7194,
7196,
7198,
7201,
7202,
7203,
8729,
14337,
143... | [
546,
1050,
1052,
1057,
1058,
1059,
1562,
1569,
1570,
1571,
2070,
2072,
2073,
2074,
2076,
2078,
2081,
2082,
2083,
2582,
2584,
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2586,
2588,
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2593,
2594,
2595,
3073,
3074,
3076,
3077,
3079,
3086,
3087,
3088,
3090,
3091,
3093,
3094,... |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 | 0.005 | 8.30103 | 1.034653 | [
17921,
17922,
17924,
17925,
17939,
17941,
17942,
17944,
17950,
17958,
17960,
18433,
18434,
18472,
19969,
19970,
19972,
19973,
19975,
19977,
19979,
21511,
21513,
21515,
21517,
21518,
21519,
21520,
39425,
39426,
39428,
40969,
40971,
40973,
40974,
4... | [
3097,
3098,
3106,
3107,
5145,
5155,
15873,
15874,
15891,
15893,
15910,
15912,
16385,
16386,
16388,
16389,
16403,
16405,
16406,
16408,
16410,
16412,
16414,
16417,
16422,
16424,
16897,
16898,
16936,
17409,
17410,
17412,
17413,
17427,
17429,
17446,
... | [
2082,
2083,
3094,
3096,
3097,
3098,
3100,
3102,
3105,
3106,
3107,
3609,
3610,
3619,
5142,
5144,
5145,
5146,
5148,
5150,
5153,
5154,
5155,
6678,
6680,
6681,
6682,
6691,
7190,
7192,
7193,
7194,
7196,
7198,
7201,
7202,
7203,
8729,
14337,
143... | [
546,
1050,
1052,
1057,
1058,
1059,
1562,
1569,
1570,
1571,
2070,
2072,
2073,
2074,
2076,
2078,
2081,
2082,
2083,
2582,
2584,
2585,
2586,
2588,
2590,
2593,
2594,
2595,
3073,
3074,
3076,
3077,
3079,
3086,
3087,
3088,
3090,
3091,
3093,
3094,... |
MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNY... | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 12 | 4.920819 | -0.752304 | [
4097,
4099,
4101,
4102,
4104,
4130,
4613,
4614,
6657,
6659,
6661,
7169,
7171,
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7183,
27141,
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53761,
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53768,
53771,
53773,
53775,
53776,
53777,
53779,
53780,
53781,
53786,
53788,
53792,
53... | [
4097,
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6661,
6662... | [
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5121,
5123... | [
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4120... |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHEEDMDDVVDADEYLIPQ | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1 | 0.014 | 7.853872 | 0.798262 | [
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9264... |
MSTDYWLNFTDGGGIVNAVNGSGGNYSVNWSNTGSFVVGKGWTTGSPFRTINYNAGVWAPNGWGALALVGWTRSPLIAYYVVDSWGTARWTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFSNHVNAWKSHGMNLGSNWAYQVMATAGYQSSGSSNVTVW | CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 | 5.9 | 5.229148 | -0.589305 | [
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3... | [
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... |
GSMNTDERYKLLRSVGEECIQESELRNLIEKKPLIRCYDGFEPSGRMHIAQGIFKAVNVNKCTAAGCEFVFWVADWFALMNDKVGGELEKIRIVGRYLIEVWKAAGMDTDKVLFLWSSEEITSHADTYWRMVLDIGRQNTIARIKKCCTIMGKTEGTLTAAQVLYPLMQCCDIFFLKADICQLGLDQRKVNMLAREYCDLIGRKLKPVILSHHMLAGLRRGQAKMSKSDPDSAIFMEDTEEDVARKIRQAYCPRVKQSASAITDDGAPVATDDRNPVLDYFQCVVYARPGAVAAIDGTTYATYEDLEQAFVSDEVSEDAL... | Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])Cc2ccc(O)cc2)C(O)C1O | 0.00069 | 9.161151 | 1.489358 | [
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... | [
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8201... |
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG | CNC(=O)C(NC(=O)c1ccc(-c2ccc(CSC3=NC(=O)C4CCCC4=N3)cc2)o1)C(C)C | 0.0094 | 8.026872 | 0.889719 | [
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1487... |
APPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQA | CC(C)CC(C(=O)NC(CO)CC1CCNC1=O)n1ccoc1=O | 15.3 | 4.815309 | -0.808082 | [
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8204... | [
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GELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRT... | Oc1cc(NCc2ccc(F)cc2)cc(-c2nc(N3CCOCC3)c3sccc3n2)c1 | 1.02 | 5.9914 | -0.186339 | [
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SSESTTFIVDVSPSMMKNNNVSKSMAYLEYTLLNKSKKSRKTDWISCYLANCPVSENSQEIPNVFQIQSFLAPVTTTATIGFIKRLKQYCDQHSHDSSNEGLQSMIQCLLVVSLDIKQQFQARKILKQIVVFTDNLDDLDIEEIDLLTEELSTRIILIDCGKSNWLKLVEAIPNSRIYNMNELLVEIT | CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)O)C(C)O | 5.1 | 5.29243 | -0.555851 | [
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24611... |
FPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLT | CCC([NH2+]C)C(=O)NC1CCCCC2CCC(C(O)[NH2+]C(c3ccccc3)c3ccccc3)N2C1=O | 0.067 | 7.173925 | 0.438806 | [
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2... | [
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | CC([NH3+])C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O | 77 | 4.113509 | -1.17909 | [
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SRVFPTQRDLMAGIVSKHIAKNMVPSFIMKAHESGIIHVHDIDYSPALPFTNCCLVDLKGMLENGFKLGNAQIETPKSIGVATAIMAQITAQVASHQYGGTTFANVDKVLSPYVKRTYAKHIEDAEKWQIADALNYAQSKTEKDVYDAFQAYEYEVNTLFSSNGQTPFVTITFGTGTDWTERMIQKAILKNRIKGLGRDGITPIFPKLVMFVEEGVNLYKDDPNYDIKQLALECASKRMYPDIISAKNNKAITGSSVPVSPMGCRSFLSVWKDSTGNEILDGRNNLGVVTLNLPRIALDSYIGTQFNEQKFVELFNERMD... | Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 | 19 | 4.721246 | -0.857808 | [
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3... |
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KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | O=c1[nH]c2ncccc2c2ccccc12 | 5.54 | 5.25649 | -0.57485 | [
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NPKVFFDMTVGGQPAGRIVMELFADVTPRTAENFRALCTGEKGIGKSGKPLHYKGSSFHRVIPGFMCQGGDFTAGNGTGGESIYGSKFADENFVKKHTGPGILSMANAGPGTNGSQFFVCTAKTEWLDGKHVVFGQVVEGMDVVKAIEKVGSSSGRTNKPVVIADCGQLS | C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 0.027 | 7.568636 | 0.647471 | [
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17061... |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKS... | O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1 | 0.029 | 7.537602 | 0.631065 | [
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5121... |
SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPAL... | CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O)C(C)O)C(C)O)C(C)C | 0.288 | 6.540607 | 0.104001 | [
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3587,
3589... |
SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILD... | CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21 | 0.000079 | 10.10018 | 1.985778 | [
41985,
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42508,
42510,
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67109,
67110,
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99344,
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100391,
100392,
121873,
123397,
123398,
123... | [
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42517,
42520,
42522,
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4... | [
12805,
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15366,
38927,
38928,
40974,
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41473,
41477,
41985,
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42000,
42001,
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42013,
42014,
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42021,
4... | [
12801,
12802,
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12805,
12806,
12807,
12809,
12811,
12812,
12816,
12817,
12818,
12821,
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13825,
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14337,
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14851,
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14854,
14855,
14860,
14865,
14907,
14908,
15361,
15362,
15363,
15365,
1... |
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVGLAYAEYVIYRGEQAYPEYLITYQIMKPE | Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cccc12 | 0.192 | 6.716699 | 0.197092 | [
41489,
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41495,
41497,
41500,
41502,
41504,
41506,
41516,
41521,
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43522,
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4... | [
28214,
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40988,
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41519,
41521,
41522,
41525,
42001,
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4... | [
1589,
1590,
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17952,
17954,
17956,
17957,
17959,
25654,
26678,
28161,
28162,
28167,
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28175,
28213,
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28216,
29697,
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29703,
29705,
29707,
29708,
29711,
29749,
29750,
29751,
29752,
40476,
40979,
40980,
4098... | [
1025,
1026,
1077,
1078,
1079,
1080,
1537,
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2102,
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2571,
2572,
2575,
2613,
2614,
2615,
2616,
11292,
11298,
14873,
14876,
14878,
... |
FLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPNKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRE... | CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C | 0.0011 | 8.958608 | 1.382283 | [
37402,
37403,
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5... | [
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3... | [
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11799,
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31262,
31774,
33290,
33291,
33292,
33301,
33303,
33305,
33306,
33307,
33309,
33310,
33312... | [
6681,
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6683,
6685,
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6705,
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9760,
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9773,
9775,
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9777,
9778,
9779,
9781,
10266,
10267,
10... |
FLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPNKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRE... | CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C | 0.0011 | 8.958608 | 1.382283 | [
37402,
37403,
37405,
37406,
37408,
37426,
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38961,
42033,
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5... | [
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33310,
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36917,
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3... | [
9754,
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11821,
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13341,
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31262,
31774,
33290,
33291,
33292,
33301,
33303,
33305,
33306,
33307,
33309,
33310,
33312... | [
6681,
6682,
6683,
6685,
6703,
6704,
6705,
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7705,
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7710,
7728,
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9245,
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9760,
9761,
9773,
9775,
9776,
9777,
9778,
9779,
9781,
10266,
10267,
10... |
DMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSRDVKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSTTRDVKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGY... | O=c1[nH]cnc2c1ncn2CC[NH+](CCP(=O)(O)O)CC(O)CO | 37 | 4.431798 | -1.010826 | [
23078,
51232,
51233,
51235,
51237,
51238,
51744,
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52225,
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5... | [
21536,
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35868,
41500,
51216,
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51218,
51220,
51221,
51222,
51225,
51228,
5... | [
3077,
4609,
4611,
4613,
4618,
4620,
20515,
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21521,
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22033,
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22048,
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22534,
22535,
22544,
... | [
513,
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1025,
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2565,
2566,
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2568,
2570,
2572,
3073,
3075,
3077,
3078,
3079,
... |
SDYVIDDKVAILQKRDHEGFGFVLRGIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLREEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLR... | O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CCCC21 | 17.200001 | 4.764472 | -0.834957 | [
7175,
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102... | [
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7700,
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7716,
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7718... | [
6145,
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7195... | [
4097,
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6145,
6147... |
SDYVIDDKVAILQKRDHEGFGFVLRGIEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKPDYVIDDKVAILQKRDHEGFGFVLRGAEEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLREEFTPTPAFPALQYLESVDVEGVAWRAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVTRKSDYVIDDKVAILQKRDHEGFGFVLR... | O=C(O)c1ccc([N+](=O)[O-])c2c1NC(C(=O)O)C1CCCC21 | 17.200001 | 4.764472 | -0.834957 | [
7175,
7177,
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7179,
7186,
8201,
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10241,
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102... | [
6145,
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7718... | [
6145,
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7195... | [
4097,
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6145,
6147... |
GGELSKDGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKDGQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMKTSSA | CCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCCNC(C)=O)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)O | 9.3 | 5.031517 | -0.693783 | [
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4... | [
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4... | [
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36901,
36902,
36903,
36... |
LDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQ... | CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O | 32.200001 | 4.492144 | -0.978924 | [
3699,
3700,
3701,
4098,
4100,
4102,
4103,
4182,
4185,
4187,
4192,
4195,
4202,
4204,
4209,
4211,
4212,
4213,
4214,
5636,
5645,
5664,
6145,
6146,
6148,
27728,
27729,
27730,
29264,
29265,
29266,
29267,
29778,
29779,
30721,
31265,
31266,
31267,
... | [
3187,
3188,
3189,
3673,
3680,
3683,
3685,
3689,
3690,
3692,
3695,
3697,
3699,
3700,
3701,
3702,
3704,
3707,
4097,
4098,
4100,
4102,
4103,
4105,
4106,
4109,
4111,
4182,
4185,
4187,
4188,
4190,
4192,
4195,
4197,
4199,
4200,
4201,
4202,
4204... | [
2676,
3171,
3178,
3180,
3185,
3187,
3188,
3189,
3190,
3192,
3195,
3197,
3585,
3586,
3588,
3590,
3591,
3593,
3594,
3597,
3670,
3673,
3675,
3676,
3678,
3680,
3683,
3685,
3687,
3688,
3689,
3690,
3692,
3695,
3697,
3699,
3700,
3701,
3702,
3704... | [
2049,
2052,
2163,
2164,
2165,
2561,
2562,
2564,
2566,
2567,
2646,
2649,
2651,
2656,
2659,
2661,
2665,
2666,
2668,
2671,
2673,
2675,
2676,
2677,
2678,
2680,
2683,
2685,
3073,
3074,
3076,
3078,
3079,
3081,
3082,
3085,
3158,
3161,
3163,
3164... |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 0.0023 | 8.638272 | 1.212937 | [
12823,
12826,
12828,
12830,
12832,
12833,
12834,
12835,
12840,
12841,
12845,
12848,
12851,
12853,
13363,
13365,
13875,
21532,
21534,
21536,
21537,
21538,
21539,
21541,
21542,
21543,
21544,
21545,
21549,
21552,
21555,
22067,
40485,
40486,
40487,
4... | [
527,
528,
529,
1035,
1036,
1038,
1039,
1040,
10285,
10291,
10293,
10785,
12802,
12804,
12809,
12818,
12820,
12821,
12823,
12826,
12828,
12830,
12832,
12833,
12834,
12835,
12837,
12838,
12839,
12840,
12841,
12845,
12848,
12851,
12853,
12855,
128... | [
516,
519,
521,
523,
524,
526,
527,
528,
529,
530,
532,
533,
535,
538,
540,
557,
560,
563,
565,
1026,
1028,
1031,
1033,
1035,
1036,
1038,
1039,
1040,
1041,
1042,
1044,
1045,
1047,
1050,
1072,
8749,
8752,
8755,
8757,
9261,
9264,
9267,
... | [
513,
514,
516,
519,
521,
523,
524,
526,
527,
528,
529,
530,
532,
533,
535,
538,
540,
542,
544,
545,
547,
551,
552,
553,
557,
560,
563,
565,
567,
569,
570,
571,
593,
594,
1025,
1026,
1028,
1031,
1033,
1035,
1036,
1038,
1039,
1040,
... |
IIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQKNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGAAQGIVSYGRSDAKPPAVFTRISHYQPWINQILQAN | CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 0.0023 | 8.638272 | 1.212937 | [
12823,
12826,
12828,
12830,
12832,
12833,
12834,
12835,
12840,
12841,
12845,
12848,
12851,
12853,
13363,
13365,
13875,
21532,
21534,
21536,
21537,
21538,
21539,
21541,
21542,
21543,
21544,
21545,
21549,
21552,
21555,
22067,
40485,
40486,
40487,
4... | [
527,
528,
529,
1035,
1036,
1038,
1039,
1040,
10285,
10291,
10293,
10785,
12802,
12804,
12809,
12818,
12820,
12821,
12823,
12826,
12828,
12830,
12832,
12833,
12834,
12835,
12837,
12838,
12839,
12840,
12841,
12845,
12848,
12851,
12853,
12855,
128... | [
516,
519,
521,
523,
524,
526,
527,
528,
529,
530,
532,
533,
535,
538,
540,
557,
560,
563,
565,
1026,
1028,
1031,
1033,
1035,
1036,
1038,
1039,
1040,
1041,
1042,
1044,
1045,
1047,
1050,
1072,
8749,
8752,
8755,
8757,
9261,
9264,
9267,
... | [
513,
514,
516,
519,
521,
523,
524,
526,
527,
528,
529,
530,
532,
533,
535,
538,
540,
542,
544,
545,
547,
551,
552,
553,
557,
560,
563,
565,
567,
569,
570,
571,
593,
594,
1025,
1026,
1028,
1031,
1033,
1035,
1036,
1038,
1039,
1040,
... |
IVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | [NH3+]CCCc1ccccc1 | 3,410 | 2.467246 | -2.049392 | [
21514,
21515,
43016,
43017,
43018,
89089,
89090,
89601,
89602,
89603,
90113,
90114,
90115,
90116,
90117,
90627,
90628,
90629,
90635,
91651,
92164,
92165,
92170,
92171,
101377,
101378,
101379,
101380,
101381,
101387,
101891,
101892,
101893,
101895,
... | [
513,
514,
515,
1025,
1026,
13835,
20490,
20491,
21506,
21507,
21508,
21509,
21511,
21512,
21513,
21514,
21515,
22026,
22027,
43012,
43013,
43015,
43016,
43017,
43018,
43019,
44549,
44553,
44554,
44555,
62977,
62978,
62979,
65027,
65028,
65538,
... | [
513,
514,
515,
516,
517,
519,
523,
1025,
1026,
1027,
1028,
1029,
1031,
1035,
12804,
13315,
13316,
13317,
13319,
13321,
13322,
13323,
13827,
13828,
13829,
13831,
13832,
13833,
13834,
13835,
14339,
14340,
14341,
14346,
14347,
19979,
20481,
2048... | [
513,
514,
515,
516,
517,
519,
520,
521,
522,
523,
1025,
1026,
1027,
1028,
1029,
1031,
1032,
1033,
1034,
1035,
1537,
1538,
1539,
1540,
1541,
1543,
2049,
2050,
2051,
2052,
2561,
7681,
7682,
7683,
7684,
7685,
7687,
7690,
7691,
8195,
8196,
... |
IVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | [NH3+]CCCc1ccccc1 | 3,410 | 2.467246 | -2.049392 | [
21514,
21515,
43016,
43017,
43018,
89089,
89090,
89601,
89602,
89603,
90113,
90114,
90115,
90116,
90117,
90627,
90628,
90629,
90635,
91651,
92164,
92165,
92170,
92171,
101377,
101378,
101379,
101380,
101381,
101387,
101891,
101892,
101893,
101895,
... | [
513,
514,
515,
1025,
1026,
13835,
20490,
20491,
21506,
21507,
21508,
21509,
21511,
21512,
21513,
21514,
21515,
22026,
22027,
43012,
43013,
43015,
43016,
43017,
43018,
43019,
44549,
44553,
44554,
44555,
62977,
62978,
62979,
65027,
65028,
65538,
... | [
513,
514,
515,
516,
517,
519,
523,
1025,
1026,
1027,
1028,
1029,
1031,
1035,
12804,
13315,
13316,
13317,
13319,
13321,
13322,
13323,
13827,
13828,
13829,
13831,
13832,
13833,
13834,
13835,
14339,
14340,
14341,
14346,
14347,
19979,
20481,
2048... | [
513,
514,
515,
516,
517,
519,
520,
521,
522,
523,
1025,
1026,
1027,
1028,
1029,
1031,
1032,
1033,
1034,
1035,
1537,
1538,
1539,
1540,
1541,
1543,
2049,
2050,
2051,
2052,
2561,
7681,
7682,
7683,
7684,
7685,
7687,
7690,
7691,
8195,
8196,
... |
SNQAKADAVKEAFQHAWNGYMKYAFPHDELTPVSNGHADSRNGWGASAVDALSTAVIMGKADVVNAILEHVADIDFSKTSDTVSLFETTIRYLAGMLSGYDLLQGPAKNLVDNQDLIDGLLDQSRNLADVLKFAFDTPSGVPYNNINITSHGNDGATTNGLAVTGTLVLEWTRLSDLTGDEEYAKLSQKAESYLLKPQPSSSEPFPGLVGSSININDGQFADSRVSWNGGDDSFYEYLIKMYVYDPKRFETYKDRWVLAAESTIKHLKSHPKSRPDLTFLSSYSNRNYDLSSQHLTCFDGGSFLLGGTVLDRQDFIDFGL... | OC1COCC(O)C1O | 600 | 3.221849 | -1.650469 | [
44033,
44034,
44036,
44037,
44553,
46081,
46082,
46084,
46085,
46087,
46089,
46091,
46093,
46597,
46598,
46599,
46601,
119297,
151044,
151045,
151046,
190469,
190470,
190982,
190983,
190989,
191492,
191493,
191494,
191499,
191501,
221701,
221702,
221... | [
20999,
21001,
25607,
25609,
25611,
44033,
44034,
44036,
44037,
44038,
44039,
44041,
44043,
44045,
44545,
44546,
44548,
44549,
44550,
44551,
44553,
44555,
44557,
46081,
46082,
46084,
46085,
46086,
46087,
46089,
46091,
46093,
46593,
46594,
46596,
4... | [
14857,
20487,
20489,
20993,
20994,
20996,
20997,
20998,
20999,
21001,
21003,
21005,
23558,
23559,
23561,
23563,
24073,
25601,
25602,
25604,
25605,
25606,
25607,
25609,
25611,
25613,
43009,
43010,
43012,
43013,
43014,
43015,
43017,
43019,
43529,
4... | [
6662,
6663,
6665,
6667,
6669,
14338,
14340,
14341,
14342,
14343,
14345,
14347,
14349,
14849,
14850,
14852,
14853,
14854,
14855,
14857,
14859,
14861,
15367,
15369,
19465,
19977,
20481,
20482,
20484,
20485,
20486,
20487,
20489,
20491,
20493,
20993,... |
SNQAKADAVKEAFQHAWNGYMKYAFPHDELTPVSNGHADSRNGWGASAVDALSTAVIMGKADVVNAILEHVADIDFSKTSDTVSLFETTIRYLAGMLSGYDLLQGPAKNLVDNQDLIDGLLDQSRNLADVLKFAFDTPSGVPYNNINITSHGNDGATTNGLAVTGTLVLEWTRLSDLTGDEEYAKLSQKAESYLLKPQPSSSEPFPGLVGSSININDGQFADSRVSWNGGDDSFYEYLIKMYVYDPKRFETYKDRWVLAAESTIKHLKSHPKSRPDLTFLSSYSNRNYDLSSQHLTCFDGGSFLLGGTVLDRQDFIDFGL... | OC1COCC(O)C1O | 600 | 3.221849 | -1.650469 | [
44033,
44034,
44036,
44037,
44553,
46081,
46082,
46084,
46085,
46087,
46089,
46091,
46093,
46597,
46598,
46599,
46601,
119297,
151044,
151045,
151046,
190469,
190470,
190982,
190983,
190989,
191492,
191493,
191494,
191499,
191501,
221701,
221702,
221... | [
20999,
21001,
25607,
25609,
25611,
44033,
44034,
44036,
44037,
44038,
44039,
44041,
44043,
44045,
44545,
44546,
44548,
44549,
44550,
44551,
44553,
44555,
44557,
46081,
46082,
46084,
46085,
46086,
46087,
46089,
46091,
46093,
46593,
46594,
46596,
4... | [
14857,
20487,
20489,
20993,
20994,
20996,
20997,
20998,
20999,
21001,
21003,
21005,
23558,
23559,
23561,
23563,
24073,
25601,
25602,
25604,
25605,
25606,
25607,
25609,
25611,
25613,
43009,
43010,
43012,
43013,
43014,
43015,
43017,
43019,
43529,
4... | [
6662,
6663,
6665,
6667,
6669,
14338,
14340,
14341,
14342,
14343,
14345,
14347,
14349,
14849,
14850,
14852,
14853,
14854,
14855,
14857,
14859,
14861,
15367,
15369,
19465,
19977,
20481,
20482,
20484,
20485,
20486,
20487,
20489,
20491,
20493,
20993,... |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFY... | OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21 | 0.072 | 7.142667 | 0.422282 | [
77323,
77341,
87555,
87557,
87559,
87561,
87563,
87565,
87567,
87569,
87586,
88065,
88066,
88067,
88069,
88071,
88073,
88075,
88091,
88097,
88098,
88577,
88578,
88579,
88581,
88583,
88585,
88587,
88589,
187407,
188421,
188423,
188425,
188427,
18842... | [
76827,
76828,
76829,
76830,
77313,
77314,
77315,
77317,
77319,
77321,
77323,
77325,
77327,
77329,
77331,
77332,
77334,
77335,
77336,
77338,
77339,
77340,
77341,
77342,
77345,
77346,
85511,
87553,
87554,
87555,
87557,
87559,
87561,
87563,
87565,
8... | [
75800,
75803,
75804,
75805,
75806,
76299,
76312,
76315,
76316,
76317,
76318,
76801,
76802,
76803,
76805,
76807,
76809,
76811,
76817,
76819,
76820,
76822,
76823,
76824,
76826,
76827,
76828,
76829,
76830,
76833,
76834,
77313,
77314,
77315,
77317,
7... | [
26119,
54793,
54795,
54799,
74781,
75275,
75288,
75291,
75292,
75293,
75294,
75777,
75778,
75779,
75781,
75783,
75785,
75787,
75789,
75791,
75793,
75795,
75796,
75798,
75799,
75800,
75802,
75803,
75804,
75805,
75806,
75809,
75810,
76289,
76290,
7... |
NDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGMNEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSLLLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPADNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDYYVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQVTLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSHRIGLRTIRVVNEKDKDGESFY... | OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21 | 0.072 | 7.142667 | 0.422282 | [
77323,
77341,
87555,
87557,
87559,
87561,
87563,
87565,
87567,
87569,
87586,
88065,
88066,
88067,
88069,
88071,
88073,
88075,
88091,
88097,
88098,
88577,
88578,
88579,
88581,
88583,
88585,
88587,
88589,
187407,
188421,
188423,
188425,
188427,
18842... | [
76827,
76828,
76829,
76830,
77313,
77314,
77315,
77317,
77319,
77321,
77323,
77325,
77327,
77329,
77331,
77332,
77334,
77335,
77336,
77338,
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77341,
77342,
77345,
77346,
85511,
87553,
87554,
87555,
87557,
87559,
87561,
87563,
87565,
8... | [
75800,
75803,
75804,
75805,
75806,
76299,
76312,
76315,
76316,
76317,
76318,
76801,
76802,
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76822,
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76824,
76826,
76827,
76828,
76829,
76830,
76833,
76834,
77313,
77314,
77315,
77317,
7... | [
26119,
54793,
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54799,
74781,
75275,
75288,
75291,
75292,
75293,
75294,
75777,
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75799,
75800,
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75804,
75805,
75806,
75809,
75810,
76289,
76290,
7... |
RDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLG... | Cc1ncc(COP(=O)(O)O)c(/C=N/C(CO)C(=O)O)c1O | 1,100 | 2.958607 | -1.789632 | [
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40987,
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5... | [
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4... | [
13344,
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26122,
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26629,
26630,
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26633,
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26637,
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2... | [
7195,
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7203,
7205,
12323,
12825,
12827,
12829,
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12832,
12835,
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14363,
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14371,
14373,
14883,
15376,
15385,
15387,... |
RDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLG... | Cc1ncc(COP(=O)(O)O)c(/C=N/C(CO)C(=O)O)c1O | 1,100 | 2.958607 | -1.789632 | [
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5... | [
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4... | [
13344,
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25625,
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26122,
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2... | [
7195,
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7203,
7205,
12323,
12825,
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15376,
15385,
15387,... |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 | 0.6 | 6.221849 | -0.064511 | [
4624,
4625,
4626,
5634,
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5637,
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7196... | [
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5655... | [
4102,
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4610,
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5122,
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5127,
5129... | [
1025,
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1060,
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3087,
3088,
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3091,
3094,
3095,
3107,
3108,
3585,
3586,
3587... |
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK | COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C[NH+](C)C)cc1 | 0.051 | 7.29243 | 0.501454 | [
4609,
4610,
4611,
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22022,
22034,
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22044,
22045,
22047,
22048,
22049,
22552,
22553... | [
3585,
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4620,
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4627,
4628,
4629,
4632,
4633,
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4636... | [
2602,
2603,
3585,
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3593,
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3597,
3598,
3600,
3602,
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3608,
3609,
3610,
3612,
3613,
3615,
3616,
3617,
3619,
3626,
3627,
4097,
4098,
4099,
4101,
4102,
4105,
4107,
4108,
4109,
4110,
4112,
4114,
4115,
4116... | [
1579,
2076,
2090,
2091,
2561,
2562,
2563,
2565,
2566,
2569,
2571,
2572,
2584,
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2591,
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3075,
3077,
3078,
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3084,
3085,
3086,
3088,
3090,
3096,
3097... |
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK | COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C[NH+](C)C)cc1 | 0.051 | 7.29243 | 0.501454 | [
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22553... | [
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4636... | [
2602,
2603,
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3600,
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4110,
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4116... | [
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3078,
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3084,
3085,
3086,
3088,
3090,
3096,
3097... |
WGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRA | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 0.0026 | 8.585027 | 1.184789 | [
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5... | [
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30742,
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31233,
3127... | [
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6145,... | [
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1038,
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1052,
1055,
1057,
1060,
1061,... |
WGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRA | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 0.0026 | 8.585027 | 1.184789 | [
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45067,
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59906,
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5... | [
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30742,
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31233,
3127... | [
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6145,... | [
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1052,
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1057,
1060,
1061,... |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | N=C(N)NCCCC1NC(=O)C2CCCN2C(=O)C(NC=O)CNC(=O)/C=C/C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C1O | 0.0002 | 9.69897 | 1.773678 | [
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2... | [
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MDTEKLMKAGEIAKKVREKAIKLARPGMLLLELAESIEKMIMELGGKPAFPVNLSINEIAAHYTPYKGDTTVLKEGDYLKIDVGVHIDGFIADTAVTVRVGMEEDELMEAAKEALNAAISVARAGVEIKELGKAIENEIRKRGFKPIVNLSGHKIERYKLHAGISIPNIYRPHDNYVLKEGDVFAIEPFATIGAGQVIEVPPTLIYMYVRDVPVRVAQARFLLAKIKREYGTLPFAYRWLQNDMPEGQLKLALKTLEKAGAIYGYPVLKEIRNGIVAQFEHTIIVEKDSVIVTTE | CSCCC([NH3+])C(=O)O | 150,000 | 0.823909 | -2.918146 | [
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SNAIAVGSERSADGKGMLLANPHFPWNGAMRFYQMHLTIPGRLDVMGASLPGLPVVNIGFSRHLAWTHTVDTSSHFTLYRLALDPKDPRRYLVDGRSLPLEEKSVAIEVRGADGKLSRVEHKVYQSIYGPLVVWPGKLDWNRSEAYALRDANLENTRVLQQWYSINQASDVADLRRRVEALQGIPWVNTLAADEQGNALYMNQSVVPYLKPELIPACAIPQLVAEGLPALQGQDSRCAWSRDPAAAQAGITPAAQLPVLLRRDFVQNSNDSAWLTNPASPLQGFSPLVSQEKPIGPRARYALSRLQGKQPLEAKTLEEMV... | CCBO | 2,000 | 2.69897 | -1.92689 | [
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11... |
GIHVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGDVYTDYYRHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKAT | N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1 | 0.1 | 7 | 0.34686 | [
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277536... |
ETPVLEKNNVTLTGGGENVTKELKDKFTSGDFTVVIKYNQSSEKGLQALFGISNSKPGQQNSYVDVFLRDNGELGMEARDTSSNKNNLVSRPASVWGKYKQEAVTNTVAVVADSVKKTYSLYANGTKVVEKKVDNFLNIKDIKGIDYYMLGGVKRAGKTAFGFNGTLENIKFFNSALDEETVKKMTTNAVTGHLIYTANDTTGSNYFRIPVLYTFSNGRVFSSIDARYGGTHDFLNKINIATSYSDDNGKTWTKPKLTLAFDDFAPVPLEWPREVGGRDLQISGGATYIDSVIVEKKNKQVLMFADVMPAGVSFREATRK... | CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO | 1,600 | 2.79588 | -1.875658 | [
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QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQAAVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVAI | Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1 | 0.4 | 6.39794 | 0.02858 | [
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5... |
QSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRYDRTPEPQPLATLGEMPALDADDLLVRTCLERGELVSVRQAAVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDRRALQLADIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVAI | Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1 | 0.4 | 6.39794 | 0.02858 | [
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5... |
RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQK... | Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1 | 0.0172 | 7.764472 | 0.751 | [
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4... | [
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11828,... | [
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7172,
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7685... |
RDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQK... | Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1 | 0.0172 | 7.764472 | 0.751 | [
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38401,
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39425,
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46093,
4... | [
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10241,
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11265,
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11269,
11271,
11273,
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11780,
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11785,
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11788,
11828,... | [
1031,
1537,
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1540,
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1587,
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2049,
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6663,
6665,
6667,
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7172,
7173,
7175,
7681,
7682,
7684,
7685... |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERESQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERQSQFFIEHILQILPHRYPM... | CC(C)(C)c1ccc(C(=O)/N=N\Cc2cc(Br)c(O)c(Br)c2O)cc1 | 1.52 | 5.818156 | -0.277924 | [
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2920... | [
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7196... | [
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3610,
3612,
3613,
3615,
3617,
3619,
3621,
3623... |
TSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTATLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA | CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC=O)C(C)O | 2 | 5.69897 | -0.340932 | [
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... | [
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9217,
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9286... | [
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3220,
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1564,
1566,
1567,
1568,
1569,
157... |
DLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS | CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1 | 0.0085 | 8.070581 | 0.912826 | [
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2... | [
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143... | [
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102... | [
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7169,
7681,
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7683,
7686,
7688,
7689,
7703,
7704,
7706,
7707... |
SDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 | 0.145 | 6.838632 | 0.261553 | [
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4... | [
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2... | [
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240... | [
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7711,
7725,
7727,
7728,
7730,
7732,
7735,
7737,
7739... |
SEKLTFKTDLEKLEREKAAQIGVAIVDPQGEIVAGHRMAQRFAMCSTFKFPLAALVFERIDSGTERGDRKLSYGPDMIVEWSPATERFLASGHMTVLEAAQAAVQLSDNGATNLLLREIGGPAAMTQYFRKIGDSVSRLDRKEPEMSDNTPGDLRDTTTPIAMARTVAKVLYGGALTSTSTHTIERWLIGNQTGDATLRAGFPKDWVVGEKTGTCANGGRNDIGFFKAQERDYAVAVYTTAPKLSAVERDELVASVGQVITQLILST | [NH3+]Cc1ccc2sc(B(O)O)cc2c1 | 15 | 4.823909 | -0.803536 | [
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54794,
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5... | [
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2... | [
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2... | [
11278,
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21516,
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22529,
22530,
22531,
22533,
22534,
22535,
22537,
22538,
22540,
22542,
22544,
22546,
2... |
FHSFSFYELKNVTNNFDERPGNKMGEGGFGVVYKGYVNNTTVAVKKLADITTEELKQQFDQEIKVMAKCQHENLVELLGFSDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARARIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O | 0.0719 | 7.143271 | 0.422601 | [
14365,
14366,
14367,
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14370,
14371,
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15895,
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16405,
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18434,
18436,
18438,
18439,
18441,
18442,
1... | [
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14865,
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14869,
1... | [
13319,
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13849,
13850,
13853,
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13859,
13861,
13866,
14337,
14338,
1... | [
513,
514,
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519,
549,
551,
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2052,
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4650,
6145,
6146,
6148,
6150,
6151,
6176,
6178,
6179,
6181,
6183,
618... |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | CCC1NC(=O)C(CCCNC(=N)NC)NC(=O)C(C)(NC(=O)C(C)C)CCNC(=O)C(c2ccccc2)NC1=O | 0.0009 | 9.045757 | 1.428355 | [
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9217,
9218,
9729,
9741,
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31243,
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31246,
31247,
31248,
31249,
31252,
31254,
31255,
31257,
31258,
31263,
31265,
31268,
312... | [
8193,
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9256,
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9729,
9730,
9731,
9733,
9734,
9737... | [
7169,
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7214,
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7724,
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8713,
8715,
8717,
8718,
8719,
8720,
8729,
8730,
8733,
8735... | [
5633,
5634,
6657,
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6700,
6702,
7169,
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7171,
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7177,
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7210,
7212,
7214,
7218,
7235,
7236,
7239,
7681,
7682,
7683,
7685,
7686,
7689,
7691... |
QSVTQPDARVTVSEGASLQLRCKYSYSATPYLFWYVQYPRQGPQLLLKYYSGDPVVQGVNGFEAEFSKSNSSFHLRKASVHRSDSAVYFCAVSHQGRYLTFGSGTKVIVLPYEAAVTQSPRNKVAVTGEKVTLSCNQTNNHNNMYWYRQDTGHELRLIYYSYGAGSTEKGDIPDGYKASRPSQENFSLTLESATPSQTSVYFCASGGGGTLYFGAGTRLSVLSSGPHSMRYFETAVSRRGLGEPRYISVGYVDDKEFVRFDSDAENPRYEPQVPWMEQEGPEYWERITQVAKGQEQWFRVNLRTLLGYYNQSAGGTHTLQ... | CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O | 0.029 | 7.537602 | 0.631065 | [
2675,
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3691,
3696,
3699,
3703,
14357,
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15956,
17515,
23145,
... | [
2651,
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3695,
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3699,
3701,
3703,
3705,
3706,
3707,
3709,
4659,
4660,
4661... | [
2643,
2644,
2646,
2649,
2651,
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3163,
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3168,
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3174,
3176,
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3179,
3181,
3183,
3184,
3187,
3635,
3636... | [
529,
530,
533,
535,
548,
549,
550,
1085,
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1097,
1098,
1103,
1105,
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1557,
1559,
1617,
1648,
1651,
1655,
2063,
2065,
2066,
2069,
2071,
207... |
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