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
8117
P09651
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HK4_1_k12
0
-3.5
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8117
Q96WQ8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5I77_1_k12
0
-2.9
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5288834
O89343
[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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7PWR_1_k12
0
-3.9
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24310
Q9Y4I1
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OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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5V36_5_k12
2
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174
P13254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2BJG_1_k12
0
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s757
P29473
[CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH1][CH2][CH2][CH2][CH2][C@][Ring1][=Branch1][Branch1][C][CH3][NH0][Ring2][Ring1][=Branch1][H]
C[C@]12CCCCC1NC1=C(NC(N)NC1=O)N2
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4CUM_3_k12
1
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550711
P32340
[CH3][NH0][CH2][CH2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][CH2][CH2][Ring1][S]
CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
KdQkYdIwIdSdEwEaLwIpSdEdGdKpWfVkKtLwEtKwTtTwYmMaDdPpTvGrKdTiRdTiWaEiSeVmKeRtTpTqRdKdEpQaTqAfDfGkVeAfVeIqPeVwLeQdReTpLpHdYfEiCkItVkLwVkKwQfFdRdPpPvMvGrGgYiCeIiEgFgPqAmGdLtIaDhDvGvErThPlEvArArArLqRvEsLvElEqEqTwGqYfKgGwDaIwAdEdCkSaPgAwVdCaMdDcPvGsLySyNrChTtIyHiIyVtTyVtTyItNhGcDpDdApEsNnApRpPrKdPhKnPaGpDdGpEgFdVmEdVmIdSiLd...
KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCT...
5QJ8_2_k12
2
-7
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s739
P0DTC1
[NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][OH0][CH0][=CH0][Ring1][=Branch1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][O]
O=C(NC1=C2CNCCC2=CNC1)[C@@H]1CCOc2ccc(Cl)cc21
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRwPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYvDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGT_2_k12
1
-7.7
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s668
O28126
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MRTQWPSPAKLNLFLYITGQRADGYHTLQTLFQFLDYGDTISIELRDDGDIRLLTPVEGVEHEDNLIVRAARLLMKTAADSGRLPTGSGANISIDKRLPMGGGLGGGSSNAATVLVALNHLWQCGLSMDELAEMGLTLGADVPVFVRGHAAFAEGVGEILTPVDPPEKWYLVAHPGVSIPTPVIFKDPELPRNTPKRSIETLLKCEFSNDCEVIARKRFREVDAVLSWLLEYAPSRLTGTGACVFAEFDTESEARQVLEQAPEWLNGFVAKGVNLSPLHRAML
1OJ4_2_k12
1
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174
P27302
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RJC_1_k12
0
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74618
P34913
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][N][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(O)c1cc(C2CCCCC2)ccc1O
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5AIA_1_k12
1
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444205
P16201
[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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PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALS...
3K37_2_k12
0
-4.5
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQaPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCJ_1_k12
0
-2.1
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51615751
Q92835
[CH3][C@H1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0]
C[C@@H](c1ccccc1F)N1CCNCC1
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RX1_3_k12
2
-5.6
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3776
P00396
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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7T24_1_k12
0
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s134
P27278
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6GZO_1_k12
1
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4369116
P29476
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4CTV_1_k12
1
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439357
P27756
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6PI0_4_k12
2
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s440
Q5SKC5
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8GQR_1_k12
1
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177
Q00511
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3PLI_1_k12
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439730
P86179
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2ZX2_1_k12
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156583277
P05655
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7D9P_1_k12
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s688
O32823
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5MIR_3_k12
1
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s594
P14489
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CCC(=O)N1CC(N2CC(C3=CCNC=C3)=C(c3cccc(NC(=O)C4=CN(C5CC5)CN4)c3)N2)C1
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8PO4_1_k12
1
-11.9
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3TYM_2_k12
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92282
P95629
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6K0E_1_k12
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8742
B1WUG7
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4P4G_1_k12
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8134
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][H]
COCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7BKY_3_k12
0
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KFC_1_k12
0
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867
P0DTC1
[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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6C0B_1_k12
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174
P52699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EV6_1_k12
0
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8117
F8G0P2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8DSV_1_k12
0
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753
Q04631
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IEKRPRTRLSPQKRKLQLMEIALEVFAKRGIGRGGHADIAEIAQVSVATVFNYFPTREDLVDDVLNFVVRQFSNFLTDHIDLDLDVKTNLQTICKEMVKLAMTDCHWLKVWFEWSASTRDEVWPLFVSTNRTNQLLVRNMFMKAMERGELCEKHDVDNMASLFHGICYSIFLQVNRLGEQEAVYKLADSYLNMLCIYK
7XXN_2_k12
0
-2.9
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24758131
I6Y9J2
[C@][Branch2][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][FH0][=CH0][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][CH2][CH3][=CH1][Ring1][Branch2][Branch1][Ring1][OH0][H][Branch1][=C][CH2][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][C@@H1][CH2][CH2][CH2][NH0][Branch1]...
CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CCNCC3)C2)c1
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GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSESLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTE...
5VPM_2_k12
1
-10.4
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174
766464
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GASPSAQELKEQGNRLFVGRKYPEAAACYGRAITRNPLVAVYYTNRALCYLKMQQHEQALADCRRALELDGQSVKAHFFLGQCQLEMESYDEAIANLQRAYSLAKEQRLNFGDDIPSALRIAKKKRWNSIEERR
8F15_2_k12
0
-2.4
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s26
P03369
[C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Branch1][C][NH0][Branch2][Ring2][=N][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][CH1][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH1][=C...
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2N1
PdQdIdTdLvWpKdRfPqIwVfTwIkRaIfGpGnQdLiKdEiAaLgLeDdTaGpAdDaDaTwVeLdEeEdMdNdLdPdGdKdWwKdPwKdMwIdVaGdIpGvGgFiVwKiVwRtQkYdDaQqItPwImEaItCpGnHaKiAdIgGtTiVyLtVyGgPdTdPpTgNgIyIdGyRpNvLvLcTvQvIrGvChTdLdNdFdPdQdIdTdLvWpKdRfPqIkVfTwIkRdIfGpGnQdLiKdEiAaLgLeDdTaGvAaDqDaTwVeLdEeEdMdNdLdPdGdKdWwKdPwKdMwIdVdGdIpGvGgFiVdKiVwRtQkYdDfQq...
PQITLWKRPIVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIVGIGGFVKVRQYDQIPIEICGHKAIGTVLVGPTPTNIIGRNLLTQIGCTLNFPQITLWKRPIVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIVGIGGFVKVRQYDQIPIEICGHKAIGTVLVGPTPTNIIGRNLLTQIGCTLNF
3EKQ_1_k12
1
-12.8
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174
P08490
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
6G02_2_k12
0
-1.9
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753
P07788
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdLdEdKfFaVdDaAaLfPdIfPaDaTeLdKdPfVpQdQdSdKqEqKeTtYeYeEeVwTeMwEeEfCeTwHaQdLqHeRpDpLaPdPtTeRtLfWiGdYtNnGrLfFfPqGhPhTeIyEeVaKeRaNqEhNkVyYkVyKqWyMfNyNpLyPdSqTaHaFdLaPaIaDdHpTpIlHdEpPtErVdKwTwVwVkHaLwHaGlGaVlTaPfDvDlSlDhGtYfPqEqAqWiFaShKhDpFrEpQdTgGgPpYsFhKdRdErVmYgHiYgPsNrQnQaRaGwAaIkLiWkYmHfDtHrAhMfAlLcTrRqLpNnVlYlArGrLg...
TLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNP...
3ZDW_1_k12
0
-2.7
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s932
Q183M9
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6T4H_1_k12
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s123
P29375
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4NEV_3_k12
1
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73018
P27487
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Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O
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3MJY_3_k12
2
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D3JV03
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P18031
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1C86_1_k12
2
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s487
Q65900
[NH0][Branch1][C][H][OH0][CH1][Branch1][Ring2][CH2][OH0][CH3][CH1][=CH0][Ring1][=Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
COCC1C=C(C(N)=O)NO1
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7H47_2_k12
0
-4.7
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176
P13254
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MKIRDLLKARRGPLFSFEFFPPKDPEGEEALFRTLEELKAFRPAFVSITYGAMGSTRERSVAWAQRIQSLGLNPLAHLTVAGQSRKEVAEVLHRFVESGVENLLALRGDPPRGERVFRPHPEGFRYAAELVALIRERYGDRVSVGGAAYPEGHPESESLEADLRHFKAKVEAGLDFAITQLFFNNAHYFGFLERARRAGIGIPILPGIMPVTSYRQLRRFTEVCGASIPGPLLAKLERHQDDPKAVLEIGVEHAVRQVAELLEAGVEGVHFYTLNKSPATRMVLERLGLRP
7TH4_3_k12
0
-3.5
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8117
P02699
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8HAV_2_k12
0
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s912
P9WN21
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4OJK_1_k12
1
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1567
P30274
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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7BRD_4_k12
0
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444205
Q9Y2T5
[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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4DVK_2_k12
0
-4.7
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAE_9_k12
0
-4.4
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GLD_1_k12
0
-1.9
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s751
P24941
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
O=C1NCNC2=C1NCN2
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1A9R_1_k12
2
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444205
P9WQG9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2RL7_1_k12
0
-4.2
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753
P43235
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAYTRYVDNNFCGPDGYPLECIKDLLARAGKASCTLSEQLDFIDTKRGVYCCREHEHEIAWYTERSEKSYELQTPFEIKLAKKFDTFNGECPNFVFPLNSIIKTIQPRVEKKLDGFMGRIRSVYPVASPNECNQMCLSTLMKCDHCGETSWQTGDFVKATCEFCGTENLTKEGATTCGYLPQNAVVKIYCPACHNSVGPEHSLAEYHNESGLKTILRKGGRTIAFGGCVFSYVGCHNKCAYWVPRASANIGCNHTGVVGEGSEGLNDNLLEILQ
7EXM_1_k12
0
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40677
Q9NP87
[CH3][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
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5TYC_1_k12
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s690
P14273
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8HQ8_4_k12
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s76
P52700
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TSVEKFLIEKFGSVSDLMQLSEGEESRAFSFDVGGRGYVLRVNSCADGFYKDRYVYRHFASAALPIPEVLDIGEFSESLTYCISRRAQGVTLQDLPETELPAVLQPVAEVMDAIAAADLSQTSGFGPFGPQGIGQYTTWRDFICAIADPHVYHWQTVMDDTVSASVAQALDELMLWAEDCPEVRHLVHADFGSNNVLTDNGRITAVIDWSEAMFGDPLYEVANIFFWRPWLACMEQQARYFERRHPELAGSPRLRAYMLRIGLDQLYQSLVDGNFDDAAWAQGRCDAIVRSGAGT
3W0N_1_k12
1
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s728
P00390
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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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AVASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKA...
3DJJ_2_k12
1
-8.8
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1567
Q320Z3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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LMKNILAIQSHVVYGHAGNSAAEFPMRRLGANVWPLNTVQFSNHTQYGKWTGAVMPPSHLTEIVQGIAAIDKLHTCDAVLSGYLGSAEQGEHILGIVRQVKAANPQAKYFCDPVMGHPEKGCIVAPGVAEFHVRHGLPASDIIAPNLVELEILCEHAVNNVEEAVLAARELIAQGPQIVLVKHLARAGYSRDRFEMLLVTADEAWHISRPLVDFGMRQPVGVGDVTSGLLLVKLLQGATLQEALEHVTAAVYEIMVTTKAMQEYELQVVAAQDRIAKPEHYFSATKLE
1VI9_1_k12
0
-2.6
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174
E9AE57
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PCH_1_k12
0
-2.8
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753
P00437
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPNFSHLGFGAHDHDLLLNFNNGGLPIGERIIVAGRVVDQYGKPVPNTLVEMWQANAGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWRNGPNDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEAVQQLIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFENC
4WHQ_4_k12
0
-3
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753
Q05603
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NJ1_2_k12
0
-2.9
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s584
P62943
[NH0][Branch2][Ring1][Ring1][S@][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][=N][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][C@H1][Branch1][Ring1][CH1][=CH2][C@H1][Ring2][Ring1][N][CH2]...
C=C[C@H]1CN(CC2C=CC=CN2)C(=O)[C@@H]2CCC[C@H]1N2[S@](=O)c1cc(Cl)cc(Cl)c1
GdVkQdVkEaTfIdSfPaGaDpGvRpTaFfPaKdRaGfQkTkVwVwVkHwYkTwGkMdLwEpDvGrKhKtFqDdStScRvDvRvNvKhPiFdKiFdMgLaGpKpQpEpVaIfRqGqWcEnEvGhVrArQpMhShVaGfQtRwAiKkLmTwIaSwPqDnYrAhYvGaAqTpGaHdPpGpIgIgPhPgHrAiTtLmViFmDtVmEhLgLhKdLiEd
GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
8CHM_2_k12
1
-8.7
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446876
P17900
[OH0][Branch2][Ring1][N][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C
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MSSFSWDNCDEGKDPAVIRSLTLEPDPIVVPGNVTLSVVGSTSVPLSSPLKVDLVLEKEVAGLWIKIPCTDYIGSCTFEHFCDVLDMLIPTGEPCPEPLRTYGLPCHCPFKEGTYSLPKSEFVVPDLELPSWLTTGNYRIESVLSSSGKRLGCIKIAASLKGI
1TJJ_3_k12
2
-6
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174
P9WQ81
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MGPVTLIKDIENQTVLKDNDAVFEIDIKINYPEIKLSWYKGTEKLEPSDKFEISIDGDRHTLRVKNCQLKDQGNYRLVCGPHIASAKLTVIE
5JOE_1_k12
0
-2.2
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s606
P30376
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=CN(CCO)CCO
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5CIX_2_k12
0
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s907
P43776
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NC1NC(=O)C2=C(NCC(CNc3ccc(C(=O)O)cc3)=N2)N1
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2Y5S_2_k12
1
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16745128
Q9KQH9
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C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3
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8CN7_2_k12
1
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s316
P29473
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4CX2_2_k12
1
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444205
P42212
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7Q1N_2_k12
0
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s943
C5D5K7
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8D0C_1_k12
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284
Q51973
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4H4Y_1_k12
0
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174
Q9LTR9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PNQ_1_k12
0
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13148255
C3LWT7
[CH3][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
C[N+](C)(C)O
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PVRYSIPEELDRGSVVGKLAKDLGLSVLEVSARKLRVSAEKLHFSVDSESGDLLVKDRIDREQICKGRRKCELQLEAVLENPLNIFHVVVEIEDVNDHAPQFPKDEINLEISESDSPGARTILESAKDLDIGMNSLSKYQLSPNDYFLLLVKDNPDGSKYPELELQKMLDREAESTHHLMLTAVDGGDPPRTGTTQLRIRVVDANDNRPVFSQDVYRVRLPEDLPPGTTVLRLKAMDQDEGINAEFTYSFLGVANKAQFSLDPITGDIVTRQSLDFEEVEQYTIDVEAKDRGSLSSQCKVIIEVLDENDNRPEIIITSLS...
5SZP_1_k12
0
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s701
I1RDA9
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][=C][CH2][OH0][C@@H1][Branch1][#Branch1][CH2][CH2][CH2][CH1][=CH1][CH3][OH0][H][OH0][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH1][=CH1][CH1][=CH1][CH2][CH3]
CC=CCCC[C@@H](O)OC[C@@H](COP(=O)(O)O)O[C@H](O)CCC=CC=CCC
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FTTVNVNYPEGEVVGVSVLGIESFRGVPFAQPPVGNLRLKPPVRYTENIGTKDTTGIGPSCPQMYLSTGNGELLFQLVGNLINIPLFQTATLSSEDCLTLNIQRPAGTTSNSSLPVLFWIFGGGFELGTNQYYDGIDLLTEGISLGEPFIFVAINYRVGGFGFLGGKEIKADGSSNLGLLDQRIALEWVADNIASFGGDPSKVTIWGESAGSISVFDQMALYGGNNKYKGKALFRGGIMNSGSVVPAAPVDGVKAQAIYDHVVSEAGCAGTSDTLACLRTVDYTKFLTAVNSVPGIVSYSSIALSYLPRPDGVVLIDSPE...
4BE9_4_k12
2
-5.6
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s78
Q9Y697
[NH0][Branch1][C][H][Branch2][Ring2][#Branch2][CH2][C@H1][NH0][Branch1][Ring1][CH1][=OH0][CH0][=CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][Ring1][O][OH0][H][NH0][Branch1][C][H][CH2][Ring2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch2][Rin...
N[C@@H]1NC2=C([C@H](O)N1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
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MKLIIAGKNNIAVDVTKWIIKTISDIELYSVCNENDHGNDSFQLSFKKFCIQFNIPIISLEDAYHLEDAIFLSLEFDKIIHPSKFTHNRIFNIHFSYLPAYKGMYTSAWPILNNEQESGVTLHKIDHGIDTGAIIDQQKFPLDIEETAKTLYLKYIKIGTEIVIKNLPALISGNYSIVEQSAIKSSYYSKKSIDYKNLMIDLNKTAHEILQQIRAFTFRDYQLPRIDDIDIFHGEILSSKSLSKPGTILEKNNYHLILSTIDYDIKLYSDNFDEILTACEDKSPEFISKLLKTENILFEKNHLGWSPIIIAAYHGNMDVI...
4XCZ_3_k12
1
-9
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90655273
Q6P179
[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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5AB0_4_k12
0
-3.6
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284
O00408
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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5T4V_2_k12
0
-1.9
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444205
Q6P988
[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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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLPLKGC...
7BCI_2_k12
0
-3.8
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90655273
O29329
[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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MATMDKVFAGYAERQAVLEASKNPLAKGVAWIQGELVPLHEARIPLLDQGFMHSDLTYDVPSVWDGRFFRLEDHLNRLEASCKKMRLRMPLPREEVIKTLVDMVAKSGIRDAFVELIVTRGLTGVRGAKPEELLNNNLYMFIQPYVWVMDPDVQYTGGRAIVARTVRRVPPGSIDPTIKNLQWGDLVRGLFEANDRGATYPFLTDGDANLTEGSGFNVVLIKDGVLYTPDRGVLQGITRKSVIDAARSCGYEIRVEHVPIEATYQADEILMCTTAGGIMPITTLDDKPVKDGKVGPITKAIWDRYWAMHWEDEFSFKINY...
4CMD_1_k12
2
-5.5
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8117
Q8N6T7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8CNO_5_k12
0
-3.1
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753
P82114
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LSPSARRVQGALETRGFGHLKVVELPASTRTAKEAAQAVGAEVGQIVKSLAYGGSKGAYLFLVSGKNRLDLGKAARLVGTDLLELDKWAVAALTGFAAGGVPPVGHNTPLPAYLDEDLLGYPEVWAAGGTPRALFRATPKELLALTGAQVADLKEG
3RI0_1_k12
0
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s391
P0C0Y8
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1M3X_1_k12
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348154
Q4D3W2
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3HOF_1_k12
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P43885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRDRINVLLLEGISQTAVEYFKSSGYTNVTHLPKALDKADLIKAISSAHIIGIRSRTQLTEEIFAAANRLIAVGCFSVGTNQVELKAARKRGIPVFNAPFSNTRSVAELVIGEIIMLMRRIFPRSVSAHAGGWEKTAIGSREVRGKTLGIVGYGNIGSQVGNLAESLGMTVRYYDTSDKLQYGNVKPAASLDELLKTSDVVSLHVPSKLITEAKLRKMKKGAFLINNARGSDVDLEALAKVLQEGHLAGAAIDVFPVEPASNGERFSTPLQGLENVILTPHIGGSTEEAQERIGTEVTRKLVEYSDVGSTVGAVNFPQVQ...
3K5P_2_k12
0
-2.5
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s196
A2RJT9
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VSDGVFETMDAAVEAAALAQQQYLLCSMSDRARFVQGIRDVILNQDTLEKMSRMAVEETGMGNYEHKLIKNRLAGEKTPGIEDLTTDAFSGDNGLTLVEYSPFGVIGAITPTTNPTETIVCNSIGMLAAGNSVVFSPHPRARQVSLLLVRLINQKLAALGAPENLVVTVEKPSIENTNAMMAHPKVRMLVATGGPAIVKAVLSTGKKAIGAGAGNPPVVVDETANIEKAACDIVNGCSFDNNLPVAEKEIIAVAQIADYLIFNLKKNGAYEIKDPAVLQQLQDLVLTAKGGPQTKCVGKSAVWLLSQIGISVDASIKIIL...
5JFN_1_k12
2
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176
Q9KQH9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4JRM_2_k12
0
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s516
P31751
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1RA7_1_k12
1
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174
O95445
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WEW_2_k12
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174
Q9Y223
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6H23_2_k12
0
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174
Q9ULK0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8BN2_1_k12
0
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5997
Q7Z2E3
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5OLO_3_k12
1
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498900
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5SBI_1_k12
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444205
Q05769
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3HS6_4_k12
0
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s440
P00371
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5WWV_1_k12
1
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2A2M_2_k12
0
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