Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
311
Q9Y2J8
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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7R25_1_k12
0
-3.9
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172429165
Q6P9V9
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CC1NNC(N2CCCCC2)S1
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5S51_1_k12
2
-6
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64960
Q8U3H1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2ZQ0_1_k12
2
-5.5
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6386
B1LC63
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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AGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEP
5X16_1_k12
0
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5288237
B1LC63
[C@H1][Branch1][Ring1][CH2][FH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=C(O)[C@H](CF)OP(=O)(O)O
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1PL9_1_k12
2
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5997
Q7K4Y6
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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4XPF_1_k12
1
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s540
P31224
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TRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLSPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPDLGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYG...
5FXD_2_k12
1
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174
B4URD6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3RMU_1_k12
0
-2.9
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102252943
P16442
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch...
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4Y64_1_k12
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445184
P01857
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6UGW_2_k12
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s607
P0A8G8
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6BRU_2_k12
1
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s733
P42556
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4CMB_1_k12
1
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8117
P0DTU4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VMX_2_k12
0
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867
P30922
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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8AT0_4_k12
0
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46840160
Q50LF0
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2XJJ_1_k12
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124303618
P0A988
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2VJH_1_k12
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPlElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGlLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSpMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2L_7_k12
2
-5.7
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447053
O81395
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
DdIdIwIfAaTaKpNlGgKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIdPaYqAfQdPlPqLaGqRqLrRfFlKfKaPtQhSgLdTpKgWdSdDdIyWdNyArTyKdYhAdNaSaCeCdQaNdIaDdQdSpFdPpGpFfHcGlSrEcMlWfNpPdNdTyDhLySdEsDrCfLwYtLkNmVkWmIaPaApPvKqPaKaNaAaTaVeLeIeWeIeYeGdGdHlFqQrTdGgTgScSpLgHpVlYnDdGqKvFvLlAcRhVqEvRrVhImVyVmSyMtNhYfRhVgGfAcLsGaFaLqAdLdPaGpNdPnEsAr...
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGHFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
2XMG_2_k12
0
-3.5
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s45
Q8CMT6
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
MdRdVlElGvAqIaGaKpTfPdVkVdRwLdAdKpVvVaEdPqDfMfAaEiVeWiVaKtLaEqGcLpNrPpGlGrSfIpKlDlRlPlAlWvYlMlIvKvDvAcEvEvRvGvIvLdRdPfGqSpGqQaVeIeVeEePaTdSlGdNsTnGlIsGnLvAlMqIvAcAlSgRrGvYyRaLyIeLyTeMfPaAqQvMdSdEpElRsKvRvVsLnKvAvFsGvAhEhLyVdLhTdDhPnEvRcRgMsLvArAsRvEvEvArLvRvLcKcEvEvLrGvAgFhMyPsDqQlFlKaNrPvAsNlVlRvAsHqYlEpTgTvGqPvEsLvYc...
MRVEGAIGKTPVVRLAKVVEPDMAEVWVKLEGLNPGGSIKDRPAWYMIKDAEERGILRPGSGQVIVEPTSGNTGIGLAMIAASRGYRLILTMPAQMSEERKRVLKAFGAELVLTDPERRMLAAREEALRLKEELGAFMPDQFKNPANVRAHYETTGPELYEALEGRIDAFVYGSGTGGTITGVGRYLKERIPHVKVIAVEPARSNVLSGGKMGQHGFQGMGPGFIPENLDLSLLDGVIQVWEEDAFPLARRLAREEGLFLGMSSGGIVWAALQVARELGPGKRVACISPDGGWKYLSTPLYA
2ECQ_1_k12
2
-6.1
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Z6I_3_k12
0
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174
I6Y9J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PY1_2_k12
0
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6503
Q3IWB0
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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7MOW_2_k12
0
-3.1
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s488
P35817
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7S3L_1_k12
1
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s109
P31947
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2CTS_2_k12
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s61
Q62765
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][N][OH0][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch2][Ring1][C][CH0][=CH1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Ring1][#Branch1...
N[C@H](COC1=CC(C2=CCC3=CNC=CC3=C2)=CNC1)Cc1c[nH]c2ccccc12
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2F7E_1_k12
1
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767
P16871
[CH0][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=C(O)O
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ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASL...
3AM9_3_k12
0
-4.5
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s128
Q5J1R4
[CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][CH2][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][C@@H1][Branch1][C][CH3][OH0][Ring...
C[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]1O
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VPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVRAGEPCVVHFASANRDEEVFDHADELDFHR...
6ZI2_1_k12
1
-7.6
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s437
Q9BZX2
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4PNZ_2_k12
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1243054
P37063
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6CQ8_2_k12
1
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s165
P24627
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][=Branch1][CH2...
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YDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGYRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIY...
3EAN_1_k12
1
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753
P17752
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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METVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIMETVPWFPKKISDLDHCANRVLMYGSEL...
5J6D_1_k12
0
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753
Q04771
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JIG_2_k12
0
-3.4
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90655273
P03007
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887
P18946
[CH3][OH0][H]
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4FH7_1_k12
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284
Q8K009
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4R8V_2_k12
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526557
P22303
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCO
EdDdApEqLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGlGgPiVkSiAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRfFlLaPaPtEhPgKdQhPhWdSpGdVyVdDyArTyTdFhQdSaVaCeYdQaYdVqDdTdLpYpPpGpFdEpGqTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTaPgYvPrRqPaTpSaPaTfPaVeLeVeWeIdYeGaGdGlFqYgSgGgAdScSrLrDpVlYnDpGqRhFvLlVcQhAlElRvThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAdLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVL...
6WVP_2_k12
0
-3.6
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s894
Q20191
[CH2][Branch1][N][CH2][PH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCP(O)OCCCC
AdFfGdKfLpHdPdTdNdPpElVlTpMdNdIvSqQvMlIqTvYvWqGvYfPdAkEdEwYdEwVwVaTwEpDqGfYwIiLwGiIkDmRkIrPqYaGaRpKqNaSdEpNpIrGlRaRfPaVeAeFeLeQeHeGaLaLlAaSfAqTcNlWqIvSlNdLhPlNlNaSrLlArFsIvLlArDnAlGrYhDtVyWmLyGtNgSfRqGfNfTqWgAgRqRdNgLpYpYdSdPlDpSdVlEvFsWqApFdSaFlDlEcMcAlKvYiDvLqPvArTvIqDvFvIvLcKvKvTsGvQdDqKaLhHaYyVeGyHaSyQsGgTvTcIsGvFl...
AFGKLHPTNPEVTMNISQMITYWGYPAEEYEVVTEDGYILGIDRIPYGRKNSENIGRRPVAFLQHGLLASATNWISNLPNNSLAFILADAGYDVWLGNSRGNTWARRNLYYSPDSVEFWAFSFDEMAKYDLPATIDFILKKTGQDKLHYVGHSQGTTIGFIAFSTNPKLAKRIKTFYALAPVATVKYTETLINKLMLVPSFLFKLIFGNKIFYPHHFFDQFLATEVCSRETVDLLCSNALFIICGFDTMNLNMSRLDVYLSHNPAGTSVQNVLHWSQAVKSGKFQAFDWGSPVQNMMHYHQSMPPYYNLTDMHVPIAVWN...
1K8Q_3_k12
2
-5.8
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s611
P13922
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
MdEdQaVlCcDvVlFqDvIeYaAeIeCaAeCfCeKaVeEpSdNvEdVaFdNdNpYqTrFtRwGfLgGdNaKpGlVeLgPqWdKdCdIfSvLvDvMvKvYvFvRvAcVvTqTfYdVfNdEvSvKcYvEvKvLsKvYvKsRlCcKvYvLvNvKhEdKvKdLaQgNeVeVeVeMeGeRpTsNnWvEvSrIdPdKpKvFcKpPpLpSpNrRyIaNyVeIyLeSdRdTvLdKaKpEvDvFdDpEdDrVhYhIyIdNdKdVdEvDvLvIsVvLvLsGsKvLdNgYhYgKhCyFyIyLhGdGdSqVvVsYqQvEvFcLvEvKvKvLs...
MEQVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKEKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTDDEEEDDFVYFNFNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLN...
8JFC_1_k12
1
-11.6
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s910
Q9BZX2
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring2][NH0][CH2][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][#Branch2][=OH0][C@@H1][Ring2][Ring1][Branch1][NH0][Branch1][C][H][NH0][Branch1][=Branch1][NH0][Branch1][C][H][H][H]
NNN[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1N1CC=C(N)NC1=O
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GEPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILN
6PWZ_2_k12
2
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753
P06537
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVPAALPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSAWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMVFALGWRSYRQASGNLLCFAPDLIINEQRMTLPCMYDQCKHMLFISTELQRLQVSYEEYLCMKTLLLLSSVPKEGLKSQELFDEIRMTYIKELGKAIAKRGGNSSQNWQRFYQLTKLLDSMHDVVENLLSYCFQTFLDKSMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
3MNP_2_k12
0
-2.6
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92974145
P11609
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s881
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7W61_1_k12
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s734
Q9Y7D0
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5V2C_14_k12
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5232593
P74102
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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FTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLTIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNWMDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKELL
6T6K_5_k12
0
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4867
P29375
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OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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YRDQPLGELALSIPRASALFRKYDMDYAAGGKQTLARAAARKELDVEVIEAELAKLAEQPIEKDWRSAPLAEIIDHIIVRYHDRHREQLPELILQATKVERVHADKPSVPKGLTKYLTMLHEELSSHMMKEEQILFPMIKQGMGSQAMGPISVMESEHDEAGELLEVIKHTTNNVTPPPEACTTWKAMYNGINELIDDLMDHISLENNVLFPRALAGE
5FNY_1_k12
0
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52949690
P0C0Y9
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4DQF_1_k12
1
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s765
P50172
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5PGZ_1_k12
1
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176
Q8N423
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3BN7_1_k12
0
-3.5
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8117
Q00446
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SCTFTDAAAAIKGKASCTSIILNGIVVPAGTTLDMTGLKSGTTVTFQGKTTFGYKEWEGPLISFSGTNININGASGHSIDCQGSRWWDSKGSNGGKTKPKFFYAHSLKSSNIKGLNVLNTPVQAFSINSATTLGVYDVIIDNSAGDSAGGHNTDAFDVGSSTGVYISGANVKNQDDCLAINSGTNITFTGGTCSGGHGLSIGSVGGRSDNTVKTVTISNSKIVNSDNGVRIKTVSGATGSVSGVTYSGITLSNIAKYGIVIEQDYENGSPTGTPTNGVPITGLTLSKITGSVASSGTNVYILCASGACSNWKWSGVSVTG...
2IQ7_4_k12
0
-3.4
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79025
Q88GJ9
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1U2S_1_k12
2
-6.4
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243
A6Q234
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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MRIIKPFAILTPQTIIQDKAVAFDKKIEAIDTVENLIKKYPNAAVEHDENSLLLPGFANPHLHLEFSANKATLQYGDFIPWLYSVIRHREDLLPLCDGACLEQTLSSIIQTGTTAIGAISSYGEDLQACIDSALKVVYFNEVIGANAATADVMYASFLERFHQSKKHENERFKAAVAIHSPYSVHYILAKRALDIAKKYGSLVSVHFMESRAEREWLDKGSGEFAKFFKEFLNQTRPVNDTKSFLELFKELHTLFVHMVWANEEEIQTIASYNAHIIHCPISNRLLGNGVLDLEKIKSIPYAIATDGLSSNYSLNMYEEL...
4M51_1_k12
2
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8117
Q8TDB6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3PG6_1_k12
0
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174
B8M9H9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7E6P_1_k12
0
-2.6
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s17
Q6DHI5
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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4UTV_2_k12
2
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5VCV_1_k12
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17208
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6OFV_2_k12
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8172
P42556
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OCCOCCOCCO
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6N9A_2_k12
0
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P07711
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4FEW_3_k12
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5281
Q6J4G7
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7O8F_1_k12
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s577
P11473
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GPLAPYEIIVSEDSEHLGKSIGELNVWHQTGATIVAIEHEGKFIVSPGPFSVIEQGDHIFFVGDEDVYARMKTYFNLRMGLLAPYEIIVSEDSEHLGKSIGELNVWHQTGATIVAIEHEGKFIVSPGPFSVIEQGDHIFFVGDEDVYARMKTYFNLR
7B5U_1_k12
1
-11.4
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174
P9WNX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KEIRIILMGTGNVGLNVLRIIDASNRRRFSIKVVGVSDSRSYASGRNLDISSIISNKEKTGRISDRAFSGPEDLMGEAADLLVDCTPASRDGVREYSLYRMAFESGMNVVTANKSGLANKWHDIMDSANQNSKYIRYEATVAGGVPLFSVLDYSILPSKVKRFRGIVSSTINYVIRNMANGRSLRDVVDDAIKKGIAESNPQDDLNGLDAARKSVILVNHIFGTEYTLNDVEYSGVDERSYNANDRLVTEVYVDDRRPVAVSRIISLNKDDFLMSIGMDGLGYQIETDSNGTVNVSDIYDGPYETAGAVVNDILLLSKV
3ING_1_k12
0
-2.2
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679
Q51883
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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AVIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ
7OWV_3_k12
0
-2.2
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17472
Q01781
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OCCOCCOCCOCCOCCOCCO
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5JXW_2_k12
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s387
Q64BR7
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7JIJ_3_k12
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B3SRX5
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5G5G_1_k12
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439709
Q04957
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P0DTD1
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2CFZ_2_k12
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439357
Q09057
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4R6P_2_k12
2
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118515506
P47811
[CH1][=CH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@H1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH2][CH2][Ring1][=N][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch2][Ring2][=Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH0][NH0][Branch1][C]...
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1NC1N=C2C(=CN1)N(C)C(=O)c1ccccc1N2C
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7LEM_1_k12
1
-9.7
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753
Q9LFT6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MERKHHFVLVHNACHGAWIWYKLKPLLESAGHRVTAVELAASGIDPRPIQAVETVDEYSKPLIETLKSLPENEEVILVGFSFGGINIALAADIFPAKIKVLVFLNAFLPDTTHVPSHVLDKLMEMFGGWGDTEFSSHETRNGTMSLLKMGPKFMKARLYQNCPIEDYELAKMLHRQGSFFTEDLSKKEKFSEEGYGSVQRVYVMSSEDKIIPCDFIRWMIDNFNVSKVYEIDGGDHMVMLSKPQKLFDSLSAIATDYMGL
6COI_2_k12
0
-3.9
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176
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8PWA_1_k12
0
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P53779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FI2_1_k12
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P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7V5N_1_k12
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8117
P49065
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6J1Q_2_k12
0
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177
O60674
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4C62_2_k12
0
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8117
Q8BHN3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H6I_1_k12
0
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8117
Q9X6U2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGMGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
4H30_2_k12
0
-3.1
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984
P31356
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC=O
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4WW3_1_k12
0
-4.3
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174
O08335
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5UAI_1_k12
0
-2.5
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s709
P00533
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Fc1ccc(C2=C(C3NNNN3)C(N3CCCCC3)NC3=C2COCC3)cc1
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7FYF_1_k12
1
-10.2
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s776
P29274
[SH0][C@H1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH1][Ring1][Branch2][H][NH0][Branch1][C][H][CH0][Branch1][Branch2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][=CH0][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@@H1][C...
CC1C=CC(C(=O)N[C@@H]2NC(c3ccco3)=C(C(=O)C3CCOCC3)S2)=CN1
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8GNE_3_k12
1
-9.7
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8172
O35543
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5Y9Z_2_k12
0
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s629
O06834
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=CH2][OH0][H][CH2][CH2][CH2][C@H1][Ring1][=Branch2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2]
C=C(O)N1CCC[C@H]1c1cccc(OC)c1
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SMLDDAKARLRKYDIGGKYSHLPYNKYSVLLPLVAKEGKLHLLFTVRSEKLRRAPGEVCFPGGKRDPTDMDDAATALREAQEEVGLRPHQVEVVCCLVPCLIDTDTLITPFVGLIDHNFQAQPNPAEVKDVFLVPLAYFLHPQVHDQNHIFEYTNPEDGVTYQIKGMTANLAVLVAFIILEKKPT
5QH9_2_k12
2
-5.1
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSlEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQdAqGpNpVdQtLwRrVfIdGdHwSdMaQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GFQ_1_k12
0
-2
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439680
P15291
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
LdPaAaCaPpEpEfSfPpLlLfVdGwPfMaLdIaEdFlNpMdPaVaDdLvEvLvVlAlKvQvNlPvNqVqKaMwGaGaRwYhAaPdRpDpChVhSyPpHaKeVeAeIeIeIePeFdRdNpRpQvEsHlLqKrYsWvLlYsYqLpHvPvVlLvQvRsQrQrLhDgYyGgIyYeVyIeNyQeApGdDdTaIfFgNfRrAqKlLsLvNlVvGsFvQvEvAvLvKvDvYdDpYgTfCkFyVkFySaDyVsDfLkIhPfMrNtDsHvNqAdYrRgCdFdSpQfPkReHqIqSlVaAqMeDvKvFcGvFlShLhPvYdVvQlYqFr...
LPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
2AE7_2_k12
0
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s45
C6CRV0
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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QNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWL...
2GN6_1_k12
1
-11.9
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s299
Q9HW09
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SHMTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLVEDGQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAELLLLQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLGDPRDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDCRNGGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANYSSMHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQRGLPDR
6K1R_3_k12
1
-8.6
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s486
P54830
[NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring2][Ring2][=CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][CH2][CH2][Ring1][Ring1][=CH1][Ring2][Ring1][=Branch1][CH1][=CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH0][B...
CCCCNC(=O)c1ccc(C2=CC3=C(Nc4ccccc4)C(C(=O)NC4CC4)=CNC3C=C2F)cc1F
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ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
7N13_1_k12
1
-12.7
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79015
C5D4J5
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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3BB2_1_k12
0
-2.1
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79874
P15555
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][=N]
O=C(O)Cc1ccc(Cl)c(Cl)c1
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5RT6_1_k12
2
-5.7
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753
Q57692
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RGF_1_k12
0
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174
P28482
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FV2_3_k12
0
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90655273
Q6DN04
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OS(O)(O)CCN1CCOCC1
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6IIP_1_k12
2
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114829
Q5R9P5
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151628994
A0A649V088
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8172
P00798
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ANVDEAILKRVKGWAPYVDAKLGFRNHWYPVMFSKEINEGEPKTLKLLGENLLVNRIDGKLYCLKDRCLHRGVQLSVKVECKTKSTITCWYHAWTYRWEDGVLCDILTNPTSAQIGRQKLKTYPVQEAKGCVFIYLGDGDPPPLARDTPPNFLDDDMEILGKNQIIKSNWRLAVENGFDPSHIYIHKDSILVKDNDLALPLGFAPGGDRKQQTRVVDDDVVGRKGVYDLIGEHGVPVFEGTIGGEVVREGAYGEKIVANDISIWLPGVLKVNPFPNPDMMQFEWYVPIDENTHYYFQTLGKPCANDEERKKYEQEFESKW...
6LL4_3_k12
0
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174
P0ACK1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8SZQ_1_k12
0
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90654872
O60885
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CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
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5D0C_2_k12
1
-8.9
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3893
P84751
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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SGTVPIAEELLARVLEPYSCKGCRYLIDAQYSATEDSVLAYGNFTIGESAYIRSTGHFNAVELILCFNQLAYSAFAPAVLNEEIRVLRGWSIDDYCQHQLSSMLIRKASSRFRKPLNPQKFSARLLCRDLQVIERTWRYLKVPCVIEFWDNGGAASGEIELAALNIP
3B18_1_k12
1
-7.1
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