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
679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSF...
5R9E_1_k12
0
-2.1
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174
Q3TTA7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3PFV_1_k12
0
-2.4
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753
Q9I685
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ALG_3_k12
0
-2.9
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174
P16928
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
7PR7_1_k12
0
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90655273
P05656
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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7BO4_6_k12
0
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444205
Q56222
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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LKRVVWALCFMGSLALLALVCTNRIQYYFLYPHVTKLDEVAATRLTFPAVTFCNLNEFRFSRVTKNDLYHAGELLALLNNRYEIPDTQTADEKQLEILQDKANFRNFKPKPFNMLEFYDRAGHDIREMLLSCFFRGEQCSPEDFKVVFTRYGKCYTFNAGQDGKPRLITMKGGTGNGLEIMLDIQQDEYLPVWGETDETSFEAGIKVQIHSQDEPPLIDQLGFGVAPGFQTFVSCQEQRLIYLPPPWGDCKATTGDSEFYDTYSITACRIDCETRYLVENCNCRMVHMPGDAPYCTPEQYKECADPALDFLVEKDNEYCV...
5WKY_1_k12
0
-3.5
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8172
C0CMQ8
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5TX7_1_k12
0
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679
O82413
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4YRG_4_k12
0
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8117
Q9ESU6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5U28_2_k12
0
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753
Q9PIK3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XRZ_2_k12
0
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679
U3KRF8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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2A1E_2_k12
0
-1.9
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656665
O43314
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CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
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2WNC_1_k12
1
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444205
Q9H9S5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6KAM_2_k12
2
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s609
P29274
[CH1][Branch2][Ring1][Branch1][C@][Branch1][=C][S@][Branch1][C][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][CH2][CH2][Ring1][#Branch2][CH1][=CH0][Branch1][N][NH0][C@H1][Branch1][C][CH3][CH2][OH0][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring2][CH0][=CH0][CH0][=Branch1][#Branch2][...
C[C@@H]1COCCN1C1=CC(C2([S@](C)(N)O)CC2)N[C@H](C2=C3C=CNC=C3CC=C2)N1
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7LB1_3_k12
1
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s717
P22303
[CH3][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][CH0][=CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch1]
CN1C=C(CN(C)C(=O)C2CCCCC2)CN1
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8CFY_4_k12
0
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31275
Q07982
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5A04_3_k12
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5WLV_2_k12
0
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s300
P00327
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6S4D_1_k12
1
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5950
Q5SHZ3
[C@@H1][Branch1][C][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
C[C@H](N)C(=O)O
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MRVLLIAGGVSPEHEVSLLSAEGVLRHIPFPTDLAVIAQDGRWLLGEKALTALEAKAAPEGEHPFPPPLSWERYDVVFPLLHGRFGEDGTVQGFLELLGKPYVGAGVAASALCMDKDLSKRVLAQAGVPVVPWVAVRKGEPPVVPFDPPFFVKPANTGSSVGISRVERFQDLEAALALAFRYDEKAVVEKALSPVRELEVGVLGNVFGEASPVGEVRYEAPRAELLIPAPLDPGTQETVQELALKAYKVLGVRGMARVDFFLAEGELYLNELNTIPGFTPTSMYPRLFEAGGVAYPELLRRLVELALT
2YZM_1_k12
0
-4
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s245
P04584
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1IDB_1_k12
1
-10.9
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Q90922
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P02945
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444205
Q3YW47
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4DHL_1_k12
0
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s14
Q27743
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Cc1cc(NC(=O)NC2NC=C(CCNC3C=C(NC4NCNN4)NCN3)S2)c(C(F)(F)F)o1
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3DB6_1_k12
1
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174
O34340
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TYB_1_k12
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s251
Q9X248
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8HI6_2_k12
1
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67036430
A0A0H3K6A3
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Cc1c(C=C(CO)CF)n(C)c(=O)[nH]c1=O
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4JBY_1_k12
1
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s577
P12689
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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2EG5_1_k12
1
-8.1
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s576
O60674
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Ring1][=C][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3]
CC1NNc2[nH]c(=O)cc(-c3ccccc3)c21
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6TPD_1_k12
1
-8.6
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s542
O75874
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C[C@@H]1CN(C(=O)c2ccc[nH]2)CC2=C1N(Cc1ccc(F)cc1)NC2C(=O)Nc1cccc([C@H](C)O)c1
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5DE1_2_k12
1
-13.2
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62551
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4FLR_2_k12
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124886
Q60860
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4NTB_1_k12
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444205
Q6P988
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7PKV_1_k12
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P09546
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B0CN39
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8BIF_1_k12
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Q9JLF7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ECSVIGYNAICINRGLHQVPELPAHVNYVDLSLNSIAELNETSFSRLQDLQFLKVEQQTPGLVIRNNTFRGLSSLIILKLDYNQFLQLETGAFNGLANLEVLTLTQCNLDGAVLSGNFFKPLTSLEMLVLRDNNIKKIQPASFFLNMRRFHVLDLTFNKVKSICEEDLLNFQGKHFTLLRLSSITLQDMNEYWLGWEKCGNPFKNTSITTLDLSGNGFKESMAKRFFDAIAGTKIQSLILSNSYNMGSSFGHTNFKDPDNFTFKGLEASGVKTCDLSKSKIFALLKSVFSHFTDLEQLTLAQNEINKIDDNAFWGLTHLL...
6BXA_1_k12
0
-3.2
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92974145
Q9ZAE8
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ri...
Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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VPRGSVPRVFVAGGAGFIGSHYVRELVAGAYAGWQGCEVTVLDSLTYAGNLANLAGVRDAVTFVRGDICDGRLLAEVLPGHDVVLNFAAETHVDRSIADSAEFLRTNVQGVQSLMQACLTAGVPTIVQVSTDEVYGSIEAGSWSEDAPLAPNSPYAAAKAGGDLIALAYARTYGLPVRITRCGNNYGPYQFPEKVIPLFLTRLMDGRSVPLYGDGRNVRDWIHVADHCRGIQTVVERGASGEVYHIAGTAELTNLELTQHLLDAVGGSWDAVERVPDRKGHDRRYSLSDAKLRALGYAPRVPFADGLAETVAWYRANRHW...
8SK0_4_k12
1
-10.3
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753
Q8DIQ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6NM0_1_k12
0
-4
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439183
P76149
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2VFH_1_k12
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62551
P0A334
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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3OWA_1_k12
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753
Q7A152
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QZP_1_k12
0
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P00431
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9GLB_1_k12
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s705
P0DTC1
[CH0][Branch1][C][BrH0][=CH0][Branch1][C][BrH0][NH0][Branch1][C][H][NH0][Branch1][Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][CH3][NH0][Ring1][=N][H]
CC(=O)CCN1NC(Br)=C(Br)N1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDqMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIqDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7GRL_2_k12
0
-4.8
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8117
923225
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
HdGwYdIfApKvPvAhPfSaWfKdApSdKdTdNrNfWfVqVdEkIaEaPpQpWfKdGdGdWcDlEvSaKdGdDlEvGrLnLlAvTvFcKvEvLrAcPvKvNvNvFhKdDaVqRcSvLvMqDpGpNdPpVvFrGpEdEaCqGrFgTtDdPlKpGdKdPaSgEaPhPdSpDqGqTkAtTkFiSpRfGaIdVqHfAfGaPkCkEwIkWdLwDaDpKrMtVfLdQiNdDgDtCqQnSvAvYfGgDvGnTdQrQhTtIiAgVmFgKdPrVgDdYlSvSvCcAqAaGpGwCtMkLmRkFmYwWtLfAgLwQdRdLdKpGsKgTiVi...
HGYIAKPAPSWKASKTNNWVVEIEPQWKGGWDESKGDEGLLATFKELAPKNNFKDVRSLMDGNPVFGEECGFTDPKGKPSEPPSDGTATFSRGIVHAGPCEIWLDDKMVLQNDDCQSAYGDGTQQTIAVFKPVDYSSCAAGGCMLRFYWLALQRLKGKTVWQAYKNCIPLTGWSHPQ
6Z5Y_1_k12
0
-3.3
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753
Q79FX8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdVqYdSdLqTaGaKfKeIeFeVqAeGpHcTvGdMpVlGnSvAlIlLvRvRvLpQvHvEhDrChDhIyIdTyAdAdHcSvVgLaDqLlTlRdQlGpPsTlElNcFvIcSvGvHvRvPtDlVeIyIeIhApAdAaRdVdGaGdIlLvAcNcSqRvFpPlAvDvFrLqYsDsNlLlAsInGlMvNsLnIlHvAsAcHlQvIvGvVrEqReLyLeWaLeGaSeSlCqIlYfPaRpDpAdAdQpPpLaTeElDvAsLhLpTpGhPhLhEdPpTsNnEnAsYnAsIvAsKsIvAvGsLlKvYvAqQlSvCcAcRvQpFpGvDrRq...
PVYSLTGKKIFVAGHTGMVGSAILRRLQHEDCDIITAAHSVLDLTRQGPTENFISGHRPDVIIIAAARVGGILANSRFPADFLYDNLAIGMNLIHAAHQIGVERLLWLGSSCIYPRDAAQPLTEDALLTGPLEPTNEAYAIAKIAGLKYAQSCARQFGDRFITAMPTNLYGPNDNFDPTSSHVLPALIRRVHEARMRGAEPLREFLHVDDLADACLHLLRFYNGIEPVNIGSGEEISIKELALTVARIVGYERKLLDTSRIEALGWQPRIHLEDGLRDVYRNWLEE
8DU0_2_k12
0
-3.2
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8117
G5EBI4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MTFELKRVALPNGIHLDVVDEGPTDAPVLIFLHGFPESHRTWRHQIRHFSDRFRCIAPDQRGYRGSSKPQEVAAYTPDKLIGDIFLLADTLGIGSFTIVGHDWGGAIAWGVALGGQHLRVERAIIANAPHPAIFQKLLYTHPVQREASQYIRGFRDPANDALVKEHGLTGLLMKEVKWDRPSAMEPEERDQLLRDWQNHDAAFGMLNYYRASPIDVPTMDAPFKVPAGYTPPQLPRLTIPTLVIWALDDLALPPENLEGLEEIIDPLTIVRVPDCGHFVPWEAPDAVNAAMEGFLAGH
5NFQ_3_k12
0
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90655273
P11838
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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AKDIEISASESKFILEALRQNYRLDGRSFDQFRDVEITFGKEFGDVSVKMGNTKVHCRISCQIAQPYEDRPFEGLFVISTEISPMAGSQFENGNITGEDEVLCSRIIEKSVRRSGALDVEGLCIVAGSKCWAVRADVHFLDCDGGFIDASCIAVMAGLMHFKKPDITVHGEQIIVHPVNEREPVPLGILHIPICVTFSFFNPQDTEENIKGETNSEISIIDATLKEELLRDGVLTVTLNKNREVVQVSKAGGLPMDALTLMKCCHEAYSIIEKITDQILQLLKEDSEKRNKYAAMLTSENMSTFIFPGDSFPVDPTTPVK...
4IFD_1_k12
2
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220657
P90463
[CH3][NH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][=Branch2][=OH0]
CN1Cc2ccccc2C1=O
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5FE2_2_k12
2
-6.4
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679
P00693
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
EdQcEvSvVvKvEvFvLvAvKvAvKvEvDvFvLvKvKlWqEpSpPdAdQaNaTaApHdLdDpQqFwEdRwIfKaTwLqGaTdGdSqFfGfRtVwMtLfViKaHrKpEvTpGrNaHtYwAiMkKtIkLgDwKpQvKrVcVvKvLvKvQlIlEvHlTvLvNqEqKvRvIvLlQvApVdNdFaPpFqLaVwKhLfErFySwFhKdDdNqStNiLtYiMgVtMtEhYdVaPqGqGaEfMqFlSlHvLlRlRvIvGqRaFdSdElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYrLqHvSvLqDqLkIaYqRqDeLdKdPrEr...
EQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDY...
6C0U_1_k12
0
-2.1
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174
P06654
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRQPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQILDMIYQGGDLEKCHRAPIFNRVPFLEFKAPGIPSGMETLKDTPAPRLLKTHLPLALLPQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVHPDPGTWDSFLEKFMVGEVCYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKILEFVGHSLPEETVDFMVQHTSFKEMKKNPMTNYTTIPQEIMDHSISPFMRKGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
3QVU_3_k12
0
-2.8
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92045131
P02749
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][C@@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][Ring2][H]
COc1ccc(C[C@H]2C(=O)Nc3ccccc3C(=O)N2C)cc1
KdSdQaIaPaReLeSeAlIpNpDcLlHvKvIvWlPvTsVcEvEqHwGqAkAhIkIhEaSlFlLdSpLlDvIlVlRvRqLlNcEvEqVcDvPvFvVqKvIpEaPaIfPqAqAdKpTpKdDpHdPrNdHpIqLaSdTsTqTkRgLkVdNwVpLcAlPlIrSgKpAsYcRqEaDvVvLlNpSrKpVsLvHvRsInCvScDvAqFcHlVqYwGfDdYkWaVwLlMiGkAiVkMmEkLgAaPaSqNgPaAkQhPpLwHdRfDpMdRpFvSpHcPvIvVvEvYvLdKdPlDpAdPgAfTqSkIkNkFkLkVaAwLsSaPwFaTdAq...
KSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL
5OA4_1_k12
1
-8.4
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1LI2_1_k12
0
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137088
P13053
[CH1][=Branch1][Ring2][=CH1][OH0][H][OH0][H]
OC=CO
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2ZMI_3_k12
0
-1.9
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63062
P03372
[CH0][=Branch1][=C][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N]
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
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ALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSLYGLLLEMLD
4Q50_1_k12
1
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124396423
P00157
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][N][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][Branch1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3]
CCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
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ATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCD...
6HAW_7_k12
2
-5.8
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s509
Q9H477
[CH0][Branch1][=C][OH0][CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][=CH1][CH1][=CH0][Branch1][=C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][=Branch1]
C1=CNC(Oc2ccc(C3C=CNN3)cc2)NC1
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ENLYFQGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFS
5QT2_2_k12
1
-7.8
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4867
O33948
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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VKVFDTKEVQDLLKAAANLNGDAGNARFRQIVHRLLSDLFKAIDDLDITPDEVWAGVNYLNKLGQDGEAALLAAGIGLEKYLDIRMDAADRAAGLDGGTPRTIEGPLYVAGAPVRDGVAKIDLDDDADAGPLVIRGTVTGTDGKPLAGALVECWHANSKGFYSHFDPTGAQTAFNLRGAVRTDANGKYEFRTLMPVGYGCPPQGATQQLLNGLGRHGNRPAHVHFFVSGDGHRKLTTQFNIEGDPLIWDDFAYATREELIPHVVDKTGGAALGMKSDAYKEIEFDIVLTPLLDGRDNQVVHRPRASADSVKVFDTKEVQD...
9DR8_2_k12
0
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679
P30405
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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PRPLRLPDGPPCSQRSKFLLMDALKLSIEDPGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEPELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEFFEN...
5IFB_2_k12
0
-2.6
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78225628
P00698
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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RIIQEFVPGKQVTLAHLIAHPGEELAKKIGVPDAGAIGIMTLTPGETAMIAGDLALKAADVHIGFLDRFSGALVIYGSVGAVEEALSQTVSGLGRLLNYTLCEMTKSLE
3I96_2_k12
0
-4.1
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709
Q31U29
[CH0][Branch1][=Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][S]
COc1cc(C=CC(=O)O)ccc1O
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NLYFQGMATITLERDGLQLVGTREEPFGEIYDMAIIFHGFTANRNTSLLREIANSLRDENIASVRFDFNGHGDSDGKFENMTVLNEIEDANAILNYVKTDPHVRNIYLVGHAQGGVVASMLAGLYPDLIKKVVLLAPAATLKGDALEGNTQGVTYNPDHIPDRLPFKDLTLGGFYLRIAQQLPIYEVSAQFTKPVCLIHGTDDTVVSPNASKKYDQIYQNSTLHLIEGADHCFSDSYQKNAVNLTTDFLQ
3PFC_1_k12
2
-6.5
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284
P15090
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
LdEaEeAdPeWdPdPdPdEaGpAwFaVkGfFwVaLwSpRdKdEqPlMlWpAtDdLtLpAwLmAwAtAdRdGdGpRyViHyRtAdPpEdPhYlKvAsLvRvDvLyKqEeAhRaGfLaLpArKlDsLvScVlLnAcLvRlEvGvLhGnLhPfPgGaDhDyPlMlLlLlAvYcLlLvDaPlSvNsTaTdPpEqGvVlAlRvRvYqGpGhEgWdTdErEdAtGrErRrAnAvLsSrEvRrLsFcAvNrLsWvGvRvLcEvGvEvEvRlLsLvWcLcYvRvEqVfEdRrPlLlSsArVqLqAsHqMqEqAnTqGfVfRaLfDqVl...
LEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQ...
4DF8_1_k12
0
-2.1
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8064
Q6DDT4
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
MdKkIeVkSeWeNaIqNlGaIpRvAlTlRvVdGqLvKqEvTvLvDvSvLvDpAgDfIkIyCkLyQkElTnKlVaTaRvDvLvLlDpEcPsSsAaIdVdEpGqYwNwSkYfFkSqFhSaRpVpRdShGsYtSiGiVmAmTmFtCgKgSqSqTwTqPfQqAaAkEdEaGaLqSaGqVpFpCgTvGrShVqGdClYnGaNdTpEvQvFdLdEvEvElLrQcSvLlDrQrEgGrRfAwVmLkTgQkHfRwIwLqNfCpEvDrKdEiEfTiLeTiVeIiNrVgYdCaPfRdAaDdPvEvKpPrEvRrKvTvYsKrLlRvFnYlHv...
MKIVSWNINGIRATRVGLKETLDSLDADIICLQETKVTRDLLDEPSAIVEGYNSYFSFSRVRSGYSGVATFCKSSTTPQAAEEGLSGVFCTGSVGCYGNTEQFLEEELQSLDQEGRAVLTQHRILNCEDKEETLTVINVYCPRADPEKPERKTYKLRFYHLLQTRAEAILQNGGHVIILGDVNTSHRPLDHCDPTDLTFEENPGRQWLNQFLGDPSGLFYDSFRYFHPTQKNAFTCWCSASGARQTNYGTRIDYILGNRELVESEFLDSVIMPEVEGSDHCPVKAFMKCQPIAANKCPPLCTKYLPEFAGRQQK
6WCD_1_k12
0
-2.9
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s1004
P51570
[OH0][=CH0][CH2][CH2][CH2][CH0][=CH0][Ring1][=Branch1][C@][Branch1][Branch2][CH2][CH2][CH2][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][NH0][Ring2][Ring1][Branch2][H]
O=C1CCCC2=C1[C@@]1(C=CCCC1)NC(NC1Nc3ccccc3O1)N2
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AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVS...
6ZGX_1_k12
1
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72899
Q3YU09
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][N]
O=C(O)c1cc2ccccc2[nH]1
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TKSDFDMIKEKEKEALIDQAIRTALVENEAKTEKLDSTPEFKAMMEAVKKQALVEFWAKKQAEEVKKVQIPEKEMQDFYNANKDQLFVKQEAHARHILVKTEDEAKRIISEIDKQPKAKKEAKFIELANRDTIDPNSKNAQNGGDLGKFQKNQMAPDFSKAAFALTPGDYTKTPVKTEFGYHIIYLISKDSPVTYTYEQAKPTIKGMLQEKLFQERMNQRIEELRKHAKIVI
5EZ1_1_k12
2
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5288834
P12915
[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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GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
7EK9_2_k12
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5232593
P96789
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2O3P_1_k12
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753
Q03181
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7BQK_1_k12
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174
Q5R5H1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdIdAdKqSkEdTkKdVkYdTkGdEwGfVaDpSvVvYqRgVaPiIkYmYkKiLwKmVwTmNdDrGpSfKkLiTkFiTkYiTkViTaYqVqNdPpKvTvNlDhLhGdNdIpSvSvMaRdPqGaYwSkIkYfNwSfGfTaSlTpQdTaMfLkTaLwGdSdDqLkGaKdPkSdGwVkKwNkYaIkTaDaKsNvGrRhQgVdLdStYdNdTtSwTdMwTdTdQrGdSnGhYiTtWtGdNpGtAdQmMdNgGpFnFsArKvKrGgYiGiLiTmSiSmWiTmViPtIgTgGdTdDgTgSkFmTkFgTdPtYfAmAdRtTpDvRcIs...
NIAKSETKVYTGEGVDSVYRVPIYYKLKVTNDGSKLTFTYTVTYVNPKTNDLGNISSMRPGYSIYNSGTSTQTMLTLGSDLGKPSGVKNYITDKNGRQVLSYNTSTMTTQGSGYTWGNGAQMNGFFAKKGYGLTSSWTVPITGTDTSFTFTPYAARTDRIGINYFNGGGKVVESNIAKSETKVYTGEGVDSVYRVPIYYKLKVTNDGSKLTFTYTVTYVNPKTNDLGNISSMRPGYSIYNSGTSTQTMLTLGSDLGKPSGVKNYITDKNGRQVLSYNTSTMTTQGSGYTWGNGAQMNGFFAKKGYGLTSSWTVPITGTDT...
3ZGI_1_k12
0
-2.7
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCO_1_k12
0
-2
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53460248
P35270
[NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][=C]
NC(=[NH2+])N1CNCN1
KdFwPdRwVwKaNqWvEvLvGgSdIiTaYtDfTpLlCqAvQqSfQpQdDdGdPpCdTdPpRvRdCdLpGlSpLdVdLaPdRpKpLpQfTdRdPdSfPqGaPqPdPpAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqShGpShQpAvHsEvEvRvLnQvEvVqEnAvEcVcAvSpTpGsTgYdHdLdRdEvSvEsLvVvFvGqAvKlQvAqWlRqNfApPqRlCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEsMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLgRgSk...
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLD...
1DM8_1_k12
0
-4.6
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448340
P63018
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
NdFpDdLpAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGpYdPpLdEaNfEpDvGrThPrAdAdNdQsGdPpFhPdLhPdKdPwKdTkFdIqLdPpHpGpRpGgTiLdTiVtPpGdPdEdSdEqDpRdPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAhPgTnGdDqPcMlKlDrGqVdGdPlAlShWfVgAcRdRdDqLaPaEdLaDdGpHvGrHhNrKqIkKwPwMvKvApAvApGpFdHdVdSdAdGdKdNdPqIqGfLaPfVeRaGeClDlLrEdItAqGfKgVfVhDtIfWi...
NFDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSVALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGG...
2HIT_1_k12
2
-6.3
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4813
C0HJX1
[CH1][=Branch2][Ring1][C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
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LPPAPRYFQGENTAGFMRPVRFEGDITNLEVVGEIPKSIEGTFYRVMPEPHLPSFIPNDPWFNGDGNISGFYFKDGHVDLKQRYVRTEKFVREAEARRSLLGKYRNRYTDLVEFKIRSTANTNIVYWRGQLLALKEDSPPYAMDPETLETFGVYDFDGQLPSLTFTAHPKFDPVTREMVCFGYEAKGDGTRDICYYSFGPDGKIAETVWLVSPVCGMIHDFAVTENFVIFPIIPLVCDVERMKQGGDHWQWDYSIPMYIGVLPRRGAQGSDVKWFEAPHGFAGHVANAFEDDKGHIQLQMAYAKDNVFFWWPDANGKGPR...
8FU5_1_k12
1
-8.8
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3033
P05979
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0]
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
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PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQ...
3N8Y_5_k12
1
-8.3
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753
Q7WYA8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPDLKIEKLEEGVFVHTSFEEVNGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKT
6R79_2_k12
0
-3.4
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s1044
P0A2K1
[OH0][=CH0][Branch1][C][CH3][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][C@@H1][CH2][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][Ring1][#Branch1]
CC(=O)N(c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RFN_2_k12
2
-6.2
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448032
P00698
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
SdLvFvEvLlGqKvMlIlLcQlElTaGvKdNrPcAcKqSqYfGcAqYfGaCaNfCgGvVdLpGdRgGfKaPaKpDdAqTlDsRvClCrYvVqHlKvCvClYqKvKvLaTdGdCdNdPlKvKpDdRdYaSdYwSdWqKdDpKsTaIiVgCgGdEdNdNpPvCrLsKsEsLsCsEvCsDsKnAsVsAsInCsLnRnEvNcLpGvTvYrNdKcKvYrRgYnHpLdKnPvFpCtKhKhAyDdPdCd
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC
3IQ3_1_k12
0
-3.2
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174
Q15759
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PTPNIPSDFDFLDATLNLERLPVEELAELRKSEPIHWVDVPGGTGGFGDKGYWLVTKHADVKEVSRRSDVFGSSPDGAIPVWPQDMTREAVDLQRAVLLNMDAPQHTRLRKIISRGFTPRAIGRLEDELRSRAQKIAQTAAAQGAGDFVEQVSCELPLQAIAELLGVPQDDRDKLFRWSNEMTAGEDPEYADVDPAMSSFELISYAMKMAEERAVNPTEDIVTKLIEADIDGEKLSDDEFGFFVVMLAVAGNETTRNSITHGMIAFAQNPDQWELYKKERPETAADEIVRWATPVSAFQRTALEDVELGGVQIKKGQRVV...
4APY_1_k12
0
-3
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s645
P45481
[C@@H1][Branch1][C][CH3][C@H1][Branch2][Ring1][C][SH0][CH1][CH2][NH0][Branch1][=Branch2][C@H1][SH0][CH2][CH2][NH0][Ring1][Branch1][H][CH2][Ring1][#Branch2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][C@H1][Ring2][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H...
C[C@H]1[C@H]([C@H](CO)[C@@H](C)O)N[C@H](C(=O)O)[C@H]1SC1CN([C@@H]2NCCS2)C1
DdLlAqDvRlFlAvEvLlEcRvRvYqDlAkRdLkGwVkYwVwPpAdTdGpTpTdAhAiIdEtYdRqAqDqEpRkFdAaFcCfSlTvFlKlAlPlLlVlAvAlVlLcHaQvNdPdLnTcHqLqDvKdLfIdTaYdTdSpDvDlIpRdSdIaSaPpVpAvQvQpHpVnQpTpGtMdTgIlGvQrLlCsDlArAcIfRqYvSvDgGqTsAsAsNlLvLsLlAcDvLcGnGdPpGqGsGnTqAvAvFsTvGvYsLlRvSvLlGvDqTpVqSaRgLeDrAhEgEpPpEvLsNqRqDdPaPpGpDdErRhDnTiTdTgPnHvAsIv...
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA
4Q8I_1_k12
1
-7.2
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119025594
P02699
[CH0][Branch2][Ring1][Branch1][CH2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][=C][CH0][=CH1][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][Ring1][=Branch2][CH1][=CH1][Ring2][Ring1][O]
O=S(=O)(NCc1ccc(-c2cccc(CO)c2)cc1)c1ccccc1
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5BNM_2_k12
1
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447053
P23724
[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
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2FAW_1_k12
0
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108157
Q9UGL1
[CH2][Branch2][Ring1][C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch1][#Branch1][OH0][CH0][Branch1][C][CH3][=OH0][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O
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1TJJ_4_k12
2
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8172
P49419
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6O4C_2_k12
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21743554
409838
[NH0][Branch1][#Branch1][CH2][CH0][=Branch1][C][=OH0][OH1][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH1][=OH0]
O=CCN(CC=O)CC(=O)O
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7X5R_1_k12
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1102
P61072
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
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KKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIV...
3CN8_1_k12
0
-4.5
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17208
Q7DBA6
[N@@+1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][CH2][CH3]
CC[N+](CC)(CC)Cc1ccccc1
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AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYADGLCYTDLMAGYYLGAPDEVLQAIADYSAWYFVWDDRHDRDIVHGRAGAWRRLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFSSVYWFHHE...
6AXM_1_k12
1
-7.8
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753
A2VE56
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHMPPNRPGITFEIGARLEALDLLQKWYPSRIEKIDYEEGKMLVHFERWSHRYDEWIYWDSNRLRPLE
6L1C_1_k12
0
-2.4
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42433498
Q72K16
[C@H1][Branch2][Ring1][Branch2][OH0][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH0][Branch1][C][ClH0][=CH0][Ring1][N][Ring1][Branch2][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][Ring2][Ring1][N]
OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
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ADTIVAVELDSYPNTDIGDPSYPHIGIDIKSVRSKSTARWNMQTGKVGTAHISYNSVAKRLSAVVSYTGSSSTTVSYDVDLNNVLPEWVRVGLSATTGLYKETNTILSWSFTSKLKTANSLHFSFNQFSQNPKDLILQGDATTDSDGNLQLTRVSSDGSPQGSSVGRALFYAPVHIWEKSAVVASFDATFTFLIKSPDRDPADGITFFIANTDTSIPSGSGGRLLGLFPDAN
3RS6_1_k12
2
-6.5
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s551
P60016
[C@H1][Branch2][Ring1][C][C@@][Branch1][Ring1][OH0][H][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][OH0][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)N[C@H](Cc1ccccc1)C(O)(O)C(F)(F)F
IdVaNpGdEdEaAdVdPqGlSpWqPqWqQwVkSfLkQaDaKlTvGrFhHtFqCfGiGwSgLdIaNfEqNfWkViVkTgAfAqHvCsGvVdTdTqSrDiVwViVkAgGrEdFrDdQsGvSdSpSpEtKpIiQdKtLwKtIfAdKdVkFaKaNpSpKvYqNdSvLvTvIrNpNpDgImTiLmLtKtLtSpTdAtAdSdFdSdQsTrVhSdAhVdChLdPdSdAvSpDdDdFdAdAdGvTdTdCdVdTdTdGdWdGdLdTnRdYd
IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRY
1GG6_2_k12
2
-5.1
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753
P01008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PNAVELTVENAWFIAEMVGAGTFPWVLAITTPYSDEAQRSAFFARQRDELTQLGLLSSDGVVNPAVAEWIKVVCFPERWLDLRYVGPLLRGIVAQSAGIMFNTVVALRNAQLVTFTAMDIDDPRALVPVLGVGLSARPPARFEEFSMPMRVGARADERLRSGESLDEVLDYLGIPVSARPVVQAVFSGPRSYVEIVAGCNRDGEHTTTDVGLSIVDTTAGRVLVSPSRAFDGEWVSTFSAGTPFATAVAIDQLIANLPDGQWF
5DLB_3_k12
0
-2.7
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8117
C3LNA0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
3MRW_2_k12
0
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s659
P29254
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CN(CC1=CNC2=C(N1)C(N)NC(N)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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1RB3_1_k12
1
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6338915
Q4D3W2
[NH0][Branch2][Ring1][O][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=N+1][Branch1][C][H][H][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2]
COc1cc(NC(=[NH2+])NC(N)=[NH2+])cc(OC)c1
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3DG8_1_k12
2
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5288834
P9WFK7
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C[C@H](O)CC(C)(C)O
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