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
174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QVQLQESGPGLVKPSETLSLTCTVSGGSVSSGDYYWTWIRQSPGKGLEWIGHIYYSGNTNYNPSLKSRLTISIDTSKTQFSLKLSSVTAADTAIYYCVRDRVTGAFDIWGQGTMVTVSSASTKGPSVFPLAPCSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSTQTYTCNVDHKPSNTKVDKTVEKKVCNFKDSLSIDATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLDITSLG...
5SX4_3_k12
0
-2.9
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s617
P0DPQ7
[NH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH0][Ring2][Ring1][Ring1][CH3]
CCOC(=O)C1=C(C)N(c2ccccc2Cl)NC1C
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EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQS...
1Y2H_1_k12
1
-7.1
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757898
Q92835
[NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][CH2][CH2][Ring1][Ring1][CH2][CH2][Ring2][Ring1][C]
O=C(C1CC1)N1CCN(c2ccc(F)cc2)CC1
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5RX6_2_k12
0
-4.9
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P0DTC1
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446070
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s558
Q40287
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447053
Q24372
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6ON9_1_k12
0
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444205
P36222
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8R42_1_k12
0
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311
P0A9W5
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4FIN_2_k12
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P0AA30
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P29476
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s605
O34453
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH2][CH1][=CH0][Branch2][Ring1][Ring1][CH2][OH0][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH1][=CH0][Ring2][Ring1][#Branch2][Ring2][Ring1][C]
CNCc1cccc(OCC2=CCC3=CC=C(N)NC3=C2)c1
EdEcKlEvIvLlWlNvElAqKlAvFqIlAcAvClYcQvEvLvGvKnAnAvEcVsKvDvRvLsAvDvIqKvSvEcIcDvLvTaGvShYdVdHdTdKpEsEsLvElHvGqAqKlMvAaWlRqNqSaNqRlCdIlGqRnLlFcWsNnSqLeNaVeIaDeRaRqDpVdRqTdKpEvEvVvRvDvAvLlFlHvHcIlEqTqAqTcNvNqGqKaIgRhPwTyIkTyIfFyPhPfEaEdKvGvEhKdQqVkEfIwWqNdHqQwLqIwRaYfAaGwYdEdSdDvGvEdRtIaGaDwPlAvSrCdSqLvTnAvAvCvEvEvLvGvWdRd...
EEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIVSDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGR...
5G6I_2_k12
1
-9.6
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s694
G5EBR3
[OH0][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][CH2][CH3][C@@H1][Branch1][C][CH3][CH2][CH2][C@][Ring1][O][CH2][C@H1][OH0][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][OH0][CH2][CH0][=Branch2][=Branch1][Branch1][=CH1][CH1][=CH1][C@H1][Branch1][C][CH3][C@H1][Branch...
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)C[C@@H](C(=O)O1)[C@]34O)O2
SdDlSvKvIlLlAcHvLlFvTvSdGdYdDdFqRvVdRfPaPaTdDdNvGlGfPaVwVeVkSaVkNaMkLeLwReTaIkSdKdIcDaVqVaNqMqEkYtSkAtQkLiTkLiRkEiSkWtIaDhKqRsLsSaYrGqVqKvGnDpGpQdPdDqFkVhIkLdTdVpGpHdQhIhWhMdPqDqTkFdFwPpNqEfKpQdAkYdKwHdTaIdDvKhPgNaVwLtIwRiIqHgNnDnGrTmViLmYiSiVtRmImSmLtViLgShCfPdMdYdLqQqYaYpPlMwDdVkQgQkCgSkItDkLmAwSgYdApYdTaTnKrDhIyEaYy...
SDSKILAHLFTSGYDFRVRPPTDNGGPVVVSVNMLLRTISKIDVVNMEYSAQLTLRESWIDKRLSYGVKGDGQPDFVILTVGHQIWMPDTFFPNEKQAYKHTIDKPNVLIRIHNDGTVLYSVRISLVLSCPMYLQYYPMDVQQCSIDLASYAYTTKDIEYLWKEHSPLQLKVGLSSSLPSFQLTNTSTTYCTSVTNTGIYSCLRTTIQLKREFSFYLLQLYIPSCMLVIVSWVSFWFDRTAIPARVTLGVTTLLTMTAQSAGINSQLPPVSYIKAIDVWIGACMTFIFCALLEFALVNHIANAGTTEWNDISKRVDLISR...
3RIF_5_k12
1
-10.2
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138857398
P02886
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][C@@H1][NH0][Branch1][C][CH3][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH2][Ring1][O]
CN1c2ccc(Cl)cc2C[C@@H]1C(=O)N[C@@H](C(=O)O)C1CCCCC1
RdQeVeTeIeIeGaAlGfLqAlGrTlLlVlAlRlLlLqAlRlNvGpWyQaVyNeLyFeEeRqRaPdDdPpRpIpEdTdGpAdRdGdRdSfIaNwLfAwLaAfEpRlGlAlHvAlLcRvLvAsGvLrEnRvEvVqLqAvEfAwVfMwMaRqGaReMwVeHdVdPpGdTdPgPgNdLgQdPgYpGqRdDdDdSvEgVtIiWiSiIgNgRrDvRsLsNsRnIsLsLnDvGsAsEvAvAsGpAyShIyHhFyNnLwGaLwDdSeVaDdFqAvRqQqRkLtTwLtSaNhVpSvGgEdRiLdEiKdRhFgHqLaLyIeGfAaDhGa...
RQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDA...
6FP0_1_k12
1
-7.9
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71559094
P02829
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COC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
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LAKLLRYNSTKSVDELTSLTDYVTRMPEHQKNIYYITGESLKAVEKSPFLDALKAKNFEVLFLTDPIDEYAFTQLKEFEGKTLVDITKDFELEETDEEKAEREKEIKEYEPLTKALKEILGDQVEKVVVSYKLLDAPAAIRTGQFGWSANMERIMKAQALSYMSSKKTFEISPKSPIIKELKKRVDEGGAQDKTVKDLTKLLYETALLTSGFSLDEPTSFASRINRLISLGLNLAKLLRYNSTKSVDELTSLTDYVTRMPEHQKNIYYITGESLKAVEKSPFLDALKAKNFEVLFLTDPIDEYAFTQLKEFEGKTLVDIT...
8OXU_1_k12
2
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5288834
P12287
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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7KEP_1_k12
0
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79025
P05880
[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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4COU_1_k12
2
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679
O14965
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3TXH_1_k12
0
-1.8
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8172
P76520
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6UXT_3_k12
0
-2.9
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176
Q5R7D3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4Y3S_1_k12
0
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17753965
Q9USH6
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5FUQ_3_k12
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439352
B6EH86
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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IDLLENLTAVIQDYPNPACIRDETGKFIFCNTLFHESFLTQDQSAEKWLLSQRDFCELISVTEMEAYRNEHTHLNLVEDVFIQNRFWTISVQSFLNGHRNIILWQFYDAAHVRH
4KQD_3_k12
0
-3.2
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s639
P02701
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CC1(C)CN(C(=O)[C@]23C[C@@H]4C[C@](c5ccccc5)(C[C@@H](C2)C4=CCc2ccccc2)C3)CC[C@H]1N
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SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPWAFWEEAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQDGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAI...
7SSQ_1_k12
1
-12.5
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176
P28720
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MHKDELLELHEQMVNIKDQFLGFDHVDETAFAAYEELDVEPSHVHKSKSEHKHAVFLLGNALAAAMSEDEFSSAG
2GF4_1_k12
0
-1.9
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753
O88427
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MN0_2_k12
0
-2.4
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439846
Q8ZKT7
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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5QYE_1_k12
0
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174
O95831
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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APSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRR...
8D3G_3_k12
0
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6503
Q13952
[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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8QU2_3_k12
0
-3.1
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W3U_1_k12
0
-2.5
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439353
P02872
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2DV9_1_k12
2
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DXZ_1_k12
0
-3.1
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444205
P02701
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3HAC_1_k12
2
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753
Q9EPH0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3UVJ_2_k12
0
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81462
P29474
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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6AV6_2_k12
0
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s34
P26391
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3AQI_2_k12
2
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445184
P07386
[CH2][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][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4FBV_2_k12
0
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5288834
P25321
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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5N3D_1_k12
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447053
P06820
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3MJ9_4_k12
0
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5288834
P22303
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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2E7Z_1_k12
0
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5288845
P11838
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2YGG_1_k12
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835321
Q51973
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5QDW_1_k12
0
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s592
P0A988
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CC1=C(O)[C@@H](C)NC=C1COP(=O)(O)O
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5D84_1_k12
2
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124886
Q92974
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5LOL_1_k12
0
-4.8
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64689
P14779
[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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5ELF_3_k12
0
-4.2
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLI...
6Y4U_1_k12
0
-2.6
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1174
P78563
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch2]
O=c1cc[nH]c(=O)[nH]1
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AGAQDFVPHTADLAELAAAAGECRGCGLYRDATQAVFGAGGRSARIMMIGEQPGDKEDLAGLPFVGPAGRLLDRALEAADIDRDALYVTNAVKHFKFTRAAGGKRRIAKTPSRTEVVACRPWLIAEMTSVEPDVVVLLGATAAKALLGNDFRVTQHRGEVLHVDDVPGDPALVATVHPSSLLRGPKEERESAFAGLVDDLRVAADV
8IIG_1_k12
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753
O31680
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OCC(O)CO
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3VC7_1_k12
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3000323
P03366
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CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
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1HNV_1_k12
1
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91146605
O74036
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4B2I_1_k12
2
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8200
P0CA12
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5JE2_3_k12
0
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162884050
Q8DIF8
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6JLM_4_k12
2
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7ODP_1_k12
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7852
P0DOX8
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5TL7_1_k12
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447053
P08246
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5A8Y_2_k12
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s727
P51449
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6T4T_1_k12
1
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s171
P40337
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1AF7_1_k12
1
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444205
P06010
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7KC9_1_k12
0
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s700
P04058
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C1=CCC2=C(NCCCCCCCCSC3=C4CC=CC=C4NC4=C3CCCC4)C3=C(CCCC3)NC2=C1
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2CEK_4_k12
1
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447053
P0A094
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3RJD_4_k12
0
-3
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s669
P03367
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring1][=Branch2][CH2][C@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Bra...
CCC(CC)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
6OXQ_1_k12
1
-9.2
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1031
O35930
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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SQHTCSISKVTSLLEVNCENKKLTALPADLPADTGILHLGENQLGTFSTASLVHFTHLTYLYLDRCELTSLQTNGKLIKLENLDLSHNNLKSLPSLGWALPALTTLDVSFNKLGSLSPGVLDGLSQLQELYLQNNDLKSLPPGLLLPTTKLKKLNLANNKLRELPSGLLDGLEDLDTLYLQRNWLRTIPKGFFGTLLLPFVFLHANSWYCDCEILYFRHWLQENANNVYLWKQGVDVKDTTPNVASVRCANLDNAPVYSYPGKGCP
6EJX_3_k12
0
-2.5
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753
Q8Y8D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL
4GI1_2_k12
0
-2.8
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174
Q9Y3Q4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ITGDAQANVLRGAGGADVLAGGEGDDVLLGGDGDDQLSGDAGRDRLYGEAGDDWFFQDAANAGNLLDGGDGRDTVDFSGAKGVFLSLGKGFASLMDEPETSNVLRNIENAVGSARDDVLIGDAGANVLNGLAGNDVLSGGAGDDVLLGDEGSDLLSGDAGNDDLFGGQGDDTYLFGVGYGHDTIYESGGGHDTIRINAGADQLWFARQGNDLEIRILGTDDALTVHDWYRDADHRVEIIHAANQAVDQAGIEKLVEAM
6SUS_3_k12
0
-2
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176
Q7XYS9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3PSZ_1_k12
0
-2.1
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753
P19582
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPAKYIPGTKMAFGGLKKEKDRNDLITYLKKASE
4MU8_2_k12
0
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679
P9WFK7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7H5D_1_k12
0
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12398
P18485
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCC
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5W2R_1_k12
2
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s237
P16184
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1I59_2_k12
1
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5803
Q92630
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s732
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4ROS_2_k12
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6503
P0DO67
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8HJG_4_k12
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129929875
P07550
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3TW1_1_k12
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176
P00734
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4FMA_2_k12
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86277887
P18895
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COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
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4TW7_1_k12
1
-9.2
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s702
Q27082
[C@@H1][Branch2][Branch1][=Branch1][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][O][OH0][C@H1][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][#C][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2]...
CC=CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC=CCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPL...
4IN6_6_k12
2
-5.9
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445184
876819
[CH2][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][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6TCW_1_k12
2
-5.1
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80654
P09467
[CH0][Branch1][Branch2][CH2][NH0][Branch1][C][H][CH1][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][O]
O=CNCc1ccccc1
DdVwNdTfLpTlRrFvVlMvEvEvGcRvKvAvRvGdTpGcElLvTsQlLqLvNvSlLvClTvAlVvKlAvIlSlScAvVlRvKpAvGpIvAvHvLvYvGaIpApGhSdTpQdVqKvKvLsDqVvLvSlNvDvLsVnMvNvMsLnKqSqSsFlAaTaCaVwLeVaSeEpEvDdKqHfAiIdIgVrEdPpEvKsRhGhKfYkVyVkCyFkDhPrLwDdGvSpSpNpIcDvCvLvVaSkViGkTmIwFmGwImYaRgKqKdSdTpDdErPdSgEcKvDsAlLqQaPfGlRvNrLtVqAkAiGwYmAwLmYsGhSpAfTiMkLt...
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEK...
7WJV_3_k12
0
-4.6
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3776
P18031
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
SdLdGdVdTpQdAdSdAdQdWdGpVvKvAvSvFvQvNvYvIvRvGvSqIqAvNpGkSdWkTdLkNfGqVwGpFdDdNpQnQdFiQhFfSdGdNdSdGwAdVaDdAqEvNqKgTwGiSkIgNwFtPfGiSkImHwFiTaGtAvGvGrIqLwDtMkQmIwAgNtIwEmIwStFdNgGpNqSkGtEfLiIwAtDfViVwStSdDhMrDvGnNdSiTdNgYpGgRiTdVgVqGwTiLwNgFwSpAdLwNdVgSdAqTfEkAiSkGtSkAtSwVtSwLgSaQpSsGnScQvArFsAvDvFpYdTdPgGrTdQtLdDdPiIdSiFd...
SLGVTQASAQWGVKASFQNYIRGSIANGSWTLNGVGFDNQQFQFSGNSGAVDAENKTGSINFPGSIHFTGAGGILDMQIANIEISFNGNSGELIADVVSSDMDGNSTNYGRTVVGTLNFSALNVSATEASGSASVSLSQSGSQAFADFYTPGTQLDPISFSATLGSLGVTQASAQWGVKASFQNYIRGSIANGSWTLNGVGFDNQQFQFSGNSGAVDAENKTGSINFPGSIHFTGAGGILDMQIANIEISFNGNSGELIADVVSSDMDGNSTNYGRTVVGTLNFSALNVSATEASGSASVSLSSQAFADFYTPGTQLDPI...
6JSD_1_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8105
Q6FPN0
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCCO
GdSeLaDeIaLpTePeTeTeLdTeGeDeQdTaFdNpEhDaVySeVwVaSaSeLyTeLyNpDqGySqQeYyLeFdNqNaLeLdQaIaAdPdSqSrAySeVyTeAyNeAyLhApAdVdSaVeFhTeFySdLdPdPqSnSySeLyShNdSnGyTeLyIeIySeNySaNyTeGdPqSrThEaQyHeIyVeIaTaPyNqVyMyAaNyTnGyTeIyTeLySeLyAqHhTqNaTfDhSaShShTaLaIeIhDePyVqTeFaYhNyTaGyTeIyNeYyEaSyIpGhSdEdTdNdDrPpSpLyTqGhNnIaLhSeIyGySaSeGpRgTe...
GSLDILTPTTLTGDQTFNEDVSVVSSLTLNDGSQYLFNNLLQIAPSSASVTANALAAVSVFTFSLPPSSSLSNSGTLIISNSNTGPSTEQHIVITPNVMANTGTITLSLAHTNTDSSSTLIIDPVTFYNTGTINYESIGSETNDPSLTGNILSIGSSGRTLQNLGTINLNAANSYYLLGTITENSGSINVQKGFLYVNALDFIGNTINLSTTTALAFISPVSQVVRVRGVFFGNIIASVGSSGTFSYNTQTGILTVTTNGVYSYDIGCGYNPALMSGQQETLSFQGNLYDTFLVLVNQPIPSDLTCAA
7O9Q_1_k12
0
-2.7
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444205
P16858
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1LY2_1_k12
0
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92109
P29474
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][C@][Branch1][C][CH3][C@H1][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@][C@H1][Branch1][O][C@][Ring1][S][Ring1][=Branch2][OH0][CH0][Ring1][=N][=OH0][CH2][CH2][C@H1][Branch1][Ring2][CH2][Ring1][#Branch2][CH0][=Branch1][C][=CH2][CH2][Ring1][=N]
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
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VVPLHTWVLISNFKLSYNILRRADGTFERDLGEYLDRRVPANARPLEGVSSFDHIIDQSVGLEVRIYRAAFPVIIFFHGGSFVHSSASSTIYDSLCRRFVKLSKGVVVSVNYRRAPEHRYPCAYDDGWTALKWVMSQPFMRARVFLSGDSSGGNIAHHVAVRAADEGVKVCGNILLNAMFGGTERTESERRLDGKYFVTLQDRDWYWKAYLPEDADRDHPACNPFGPNGRRLGGLPFAKSLIIVSGLDLTCDRQLAYADALREDGHHVKVVQCENATVGFYLLPNTVHYHEVMEEISDFLNANLY
3EBL_2_k12
1
-11.9
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439357
P02794
[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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3URM_1_k12
1
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s638
P00742
[C@H1][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH2][Ring1][Branch2][Branch2][Ring1][=C][CH2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][CH1][=CH1][Ring1]...
O=C([C@@H](CNS(=O)(=O)c1ccc2cc(Cl)ccc2c1)NCC1CCN(C2=CCNC=C2)CC1)N1CCS(=O)(=O)CC1
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR
1IQE_1_k12
1
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s433
Q5SI28
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH1][=CH1][OH0][CH2][CH2][OH0][CH1][=CH1][OH0][H]
CCCCCCCCOCCOC=COCCOC=CO
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AGSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAVYIDPDVNISGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITSNYGLATEFNDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVYARAKIERFAGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKTAHLNGNQWGFGWNAGILYELDKNNRYALTYRSEVKIDFLTLNLPEMWEVSGYNRVDPQWAIHYSLAYTSWSKDAYRIALGTTYYYDDNWTFRTGIAFDDSPVPAQNRSISIPDQDRFWLSAGTTYAFNKDA...
2R8A_1_k12
2
-6
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753
P00959
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UQM_1_k12
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439357
Q59140
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6ZJS_5_k12
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439352
Q9I6J2
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O[C@H](CS)[C@@H](O)CS
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4A1T_3_k12
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s633
Q9UVT8
[NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][=CH0][Ring1][S][NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(NO)C(O)NC(O)N1
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1C41_1_k12
1
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s660
Q8HXN7
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CN1NC=C(C2=C(F)CNC(N[C@H]3CC[C@H](N)CC3)N2)C1CC1CC1
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VECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKASGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKG
6GZH_1_k12
1
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174
Q2PT27
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5S9P_2_k12
0
-2.8
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s171
Q6YMS4
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4V0Q_3_k12
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s48
P00326
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1HT0_1_k12
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573
Q8DIF8
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5KAI_2_k12
1
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s742
Q9X0Z6
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5FEZ_1_k12
2
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s618
P24941
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CN(C)CCNS(=O)(=O)c1ccc(NC[C@@H]2C(=O)Nc3ccccc32)cc1
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4FKT_2_k12
1
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176
P16497
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2VLG_1_k12
0
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s682
P02699
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6MEA_1_k12
1
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