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
867
Q9LFT6
[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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4QXW_2_k12
0
-3
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679
P53350
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6DUC_2_k12
0
-2.1
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s694
P23909
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5AKB_1_k12
1
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s159
Q9BTU6
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4YC4_2_k12
1
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6989207
P23930
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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3ZFP_1_k12
0
-2.7
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64960
Q9KG76
[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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1W9W_2_k12
0
-3.2
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DGLEGVSYIPYKDIVGVWTVCHGHTGKDIMLGKTYTKAECKALLNKDLATVARQINPYIKVDIPETMRGALYSFVYNVGAGNFRTSTLLRKINQGDIKGACDQLRRWTYAGGKQWKGLMTRREIEREICLWGQ
3HDF_1_k12
0
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s122
P16932
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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AAVPRVLITGGLGQIGTDLTLALREKFGADSVLTSDLVTPPEKHPLGYQHLNCMDRDAYEKLVKDFKPTWLFHLPAIMSVRGEAEPQLAMNLNINSTRHALDLARDYKMRCFIPSTIAAFGDKCGKVNTKDDTILNPSTVYGVTKVFTEMIGTYYREKMGTDFRSVRFPGIISAATLPGGGATDYAIHMYHCALLGKKYVCPVRRDEPLPMLYMPDALGGVIKLMEASDSCLKRAVYNISGFSFTPEQLRASIEARMKRPLEVEYVEGPAQSIAHSWPDSLDDSNARQDWGYETKYDVDKMTDDMLRQIPVLHGLPS
8GJB_2_k12
1
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s708
Q8DIF8
[C@@H1][Branch1][=C][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH3][CH1][=CH1][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2][CH2][CH2][Ring2][Ring1][N]
CCc1cc(Cl)c(Cl)cc1NCC(=O)N1C=C[C@@H](NS(=O)(=O)CC)CC1
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4M1W_2_k12
1
-7.9
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6503
P0ABQ6
[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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FRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVALHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDVTA...
4XLE_5_k12
0
-2.7
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753
P14902
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSdApAvYlHvIaDdElEqVqGgFlAfLrPpNaPaQdEqNdLaPdDpFlYcNvDlWlMvFvIlAqKqHqLqPaDpLcIlEvSvGvQnLlRlEvRsVqEqKpLdNaMaLgSaIcDpHsLqTdDdHdKsSsQlRlLqAvRlLlVsLlGqClIsTvMlAcYqVqWqGrKnGnHdGqDpVgRdKqVeLrPdRqNsIsAlVvPrYlCvQvLsScAvAvLqElLaPdPsIhLdVeYqAnDrClVaLrArNfWkKdKaKqDdPpNpKdPdLlTdYlEvNrMmDfVgLnFgSdFrRhDvGlDlClSsKrGlFvFrLsVlSlLsLvVl...
GSAAYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSAALELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLRE...
7YXT_1_k12
0
-3.1
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90655273
Q82122
[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
AdTdVdLfLaEeVpPdFpSdAlRaGfDqRdIdPdDpAvVlAvEvLcRcTvRpEpPqIwRgKwVhRaTaIpTlGrAfEiAaWtLeVhSqSaYqAvLlClTqQvVlLlEaDdRcRlFqSpMqKlEcTqAlAdApGpAfPrRhLnNaAdLaTlVdPdPsEvVcVsNcNlMqGvNlIcAvDvAlGvLnRnKvAvVqMlKvAlIqTfPcKpAdPpGcLlElQvFvLlRlDvTvAlNlSvLlLlDvNvLdIvTvEvGaAfPwAdDfLcRqNvDsFhAlDlPlLsAlTqAqLsHlCcKvVqLaGqIhPdQsEvDcGsPvKlLlFvRv...
ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNP...
6RQ5_1_k12
0
-3.7
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7PK4_1_k12
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64689
P22985
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6AH4_1_k12
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s999
P08337
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NC1NC(=O)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2N1
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3A6T_2_k12
1
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s523
Q80TR8
[CH1][=CH0][Branch2][Ring1][#Branch2][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][C][CH1][=CH0][CH0][=Branch2][Ring2][S][=CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][...
NCCNC1=C2CC=C(N3CCN(C(=O)CCOCCOCCO)CC3)C=C2N[C@H](C2(c3ccc(Cl)cc3)CCCC2)N1
FdRaPfIqSaVkFeRfEdApNpEdDpEfSgGfFwTqCeCwAdFaSaAlRdEpRqFwLiMwLtGwTgCqTqGqQkLiKwLiYaNrVrFhSvGrQdEtEdAdSiYdNrCpHfNrSgAtIwTqHdLkEdPaSdRnDvGrSfLkLmLkTtSaAgTdWdSgQaPqLgSiAfLmWwGgMdKpSpVdFtDgMtKqHgStFdTgEqDfHrYdVkEdFaSqKaHqSdQrDqRwViIwGtTdKrGqDqIkAiHwIiYaDgIrQvTvGrNdKtLpLdTiLqFdNdPpDvLqAaNpNrYaKqRaNwCdAkTdFaNaPnTvDrDqLwViLqNt...
FRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSALAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQAMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEV
8OOD_3_k12
1
-10
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679
O43613
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
5R56_1_k12
0
-1.8
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174
P26276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdPdApSvIqFlRaAfYqDwIgRkGdVfVeGpDpTvLdTyAlEvTnAlYlWlIlGlRqAlIqGlSqEvSqLvAvRvGvEfPqCeVeAeVeGeReDkGlRaLpScGtPvEpLsVvKvQsLsIvQnGsLnVqDqCqGaChQaVySaDyVqGyMhVaPfTvPvVlLqYcYvAcAlNvVpLpEpGhKvSwGyVkMyLwTaGqSwHqNdPaPrDrYmNiGtFiKfIiVdVhArGnEaTgLdAgNdEvQrIsQvAvLsRvEvRcIsEvKvNvDvLgAhSgGdVrGyShVyEhQyVdDhIrLvPvRvYvFlKcQlIlRlDvDpIfAa...
LPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSG...
4MRQ_3_k12
0
-2.3
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753
Q928B5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MHV_2_k12
0
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s631
P08709
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N[C@@H](CCCNC(=[NH2+])NO)C(=O)O
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3HSN_2_k12
2
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8117
Q9S7N2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QVQLVESGGGLVQPGGSLRLSCAASGFTFSSYWMNWVRQAPGKGLEWVSGISYSGSETYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARGFGTDFWGQGTLVTVSSASTKGPSVFPLAPSSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPDIELTQPPSVSVAPGQTARISCSGDSIGKKYAYWYQQKPGQAPVLVIERFSGSNSGNTATLTISGTQAEDEADYYCSAWGDKGMVFGGGTKLTVLGQPKAAPSVTLFPP...
5D71_1_k12
0
-3.2
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753
P11364
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTEKDKMLAGEMYIADDEELVADRVEAKRLTRLYNEAVETGDERRFTLLNQLLGSSADGKAQINPDFRCDYGYNIHVGKSFFANFNCVILDVCEVRIGDHCMFAPGVHIYTATHPLHPVERNSGKEYGKPVKIGNNVWVGGGAIINPGVSIGDNAVIASGAVVTKDVPNNVVVGGNPAKVIKTIEEAMKTEKDKMLAGEMYIADDEELVADRVEAKRLTRLYNEAVETGDERRFTLLNQLLGSSADGKAQINPDFRCDYGYNIHVGKSFFANFNCVILDVCEVRIGDHCMFAPGVHIYTATHPLHPVERNSGKEYGKPVK...
3IGJ_3_k12
0
-3.5
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAC_3_k12
0
-3.9
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s830
P0ABQ6
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1Q3V_1_k12
2
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8172
Q9F7E0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4HFQ_2_k12
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174
Q9GK12
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UOC_1_k12
0
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s970
Q5TJG6
[NH0][Branch1][P][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][C@H1][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][CH0][=CH0][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1]...
O=C(NC1=c2ccccc2=CNC1)[C@@H]1CN(S(=O)(=O)CC2CCOCC2)Cc2ccc(Cl)cc21
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GLL_2_k12
1
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222656
A0A0C5URS1
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C[C@H](O)C(=O)O
MdSdVpVvEvRlRvQvIlNlAvAvIlNvLlRlLcSvLlLvGvLfPdHhPdDdSdDvAcIvLvVcEpPvLvLsAvRvQsRsEvLvScRvRvLvKfDlRpLdSfAlPlDlLvRvIqQlRvFcLqDcDvYlLpAvDpCaDpEaHrPaQhLpPdRsTdTfLrVeLpDfEdPaGpLnAlRvGsLqSqLaPaVsDpGaDaEwFdHdSaDcIfVwAtSwYgRaLaVqNfGaViLeHiNaPgKnHdDqRdRdTdTqAqGlVaFeHeIeSeTpGsGaLfPfIfPfQlDrKhVaEyVhDhKsNrVlYvArRvIlLsAnRvAlFvQvAaPd...
MSVVERRQINAAINLRLSLLGLPHPDSDAILVEPLLARQRELSRRLKDRLSAPDLRIQRFLDDYLADCDEHPQLPRTTLVLDEPGLARGLSLPVDGDEFHSDIVASYRLVNGVLHNPKHDRRTTAGVFHISTGGLPIPQDKVEVDKNVYARILARAFQAPDEELALPYTANLPEQAHCWASLLMRPTVLPAVPGRTTEKSYEVHFIVPGGLMCNLDFVEGIFGNAGDPYLPENDASLDPDSWTGHTGCVILAPHLTTMTKKSLGMPHYDDATERQRRDGQCWRHEDDLYNDGKAFKVCARDERGVIVTVIADNYFGYCKK...
8E1U_1_k12
2
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62551
O35046
[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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5JYB_6_k12
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P0DTD1
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7NH2_1_k12
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37851
P22303
[N@@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][SH0][H]
C[N+](C)(C)CCS
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SPLLAPVRQIHAFGDSYSDNGESQRLTREMLAKGIAGAQALPGEVYWQGRWSNGPTAVEVLARQLGAQLADHAVGGAKSGADNYYGWMSAYRHTGLAGQVDAYLATLDGKPVDGQALHFIFVSANDFFEHEDFAGEQPLEQLAGSSVANIRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVNASLPIQLAALRKTRGLELSWFDHLTFSRHLRRNPARYGLVELDAPCQPTQPSVRPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR
6UQX_1_k12
0
-3.3
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16750111
P13702
[CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][C@@][C@@H1][Branch1][S][CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][Ring1][=C][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][N][CH3]
C[C@H]1CC[C@@H]2C(C(=O)O)C[C@H]3CC(C)(C)C[C@]321
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TGDYTDCTPLLGDRAALDSFYEEHGYLFLRNVLDRDLVKTVAEQMREGLVALGAADPHATLEELTIDSFESVDEVAMHDYVKYDAFWNNPSTIKVFEQVFGEPVFVFLSTTIRYYPSQAGSEEPSFHYLTPFHQDGFYIGPNQDFRTFWIPLIRTTRESGGVALADGSHRRGKRDHVLNESFRRFGHPVRGIPPTEVSEDEHLLHSPMEPGDILLFHAHMCHKSIPNLSKDPRLMRMSMDTRVQPAKSHRGFNAMTPWTES
2RDS_1_k12
1
-7.8
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s121
P76113
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH0][Ring1][O][OH0][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring...
NC(=[NH2+])c1ccc2c(c1)NC(c1cc(OC(F)(F)F)ccc1O)N2
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1O3M_1_k12
1
-8.5
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81462
P9WHS9
[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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NATKVAVAGASGYAGGEILRLLLGHPAYADGRLRIGALTAATSAGSTLGEHHPHLTPLAHRVVEPTEAAVLGGHDAVFLALPHGHSAVLAQQLSPETLIIDCGADFRLTDAAVWERFYGSSHAGSWPYGLPELPGARDQLRGTRRIAVPGCYPTAALLALFPALAADLIEPAVTVVAVSGTSGAGRAATTDLLGAEVIGSARAYNIAGVHRHTPEIAQGLRAVTDRDVSVSFTPVLIPASRGILATCTARTRSPLSQLRAAYEKAYHAEPFIYLMPEGQLPRTGAVIGSNAAHIAVAVDEDAQTFVAIAAIDNLVKGTAG...
2I3G_2_k12
0
-3.7
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122250
O57693
[C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ring2][Ring1][Branch1]
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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AGLLEGVIKEKGGVPVYPSYLAGEWGGSGQEIEVKSPIDLATIAKVISPSREEVERTLDVLFKRGRWSARDMPGTERLAVLRKAADIIERNLDVFAEVLVMNAGKPKSAAVGEVKAAVDRLRLAELDLKKIGGDYIPGDWTYDTLETEGLVRREPLGVVAAITPFNYPLFDAVNKITYSFIYGNAVVVKPSISDPLPAAMAVKALLDAGFPPDAIALLNLPGKEAEKIVADDRVAAVSFTGSTEVGERVVKVGGVKQYVMELGGGDPAIVLEDADLDLAADKIARGIYSYAGQRCDAIKLVLAERPVYGKLVEEVAKRLS...
1UXT_1_k12
2
-5.3
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753
O00560
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSL...
7BND_2_k12
0
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17472
P0A2U4
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1J07_1_k12
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12560
P42242
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5IGP_1_k12
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s17
Q3JLL8
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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QVQLQESGGGLVQPGGSLRLSCAASGFTLDYYAIGWFRQAPGKEREGVSCISSSGGTTNYADSVKGRFTVSRDNAKNTVYLQMNSLKPEDTAVYYCVADFACPLIREYDYWGQGTQVTVSSHHHHHHQVQLQESGGGLVQPGGSLRLSCAASGFTLDYYAIGWFRQAPGKEREGVSCISSSGGTTNYADSVKGRFTVSRDNAKNTVYLQMNSLKPEDTAVYYCVADFACPLIREYDYWGQGTQVTVSSH
5JA8_3_k12
2
-5.1
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s61
Q5T0W9
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CON(C)C(=[NH2+])NCCC[C@H](N)C(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
4FVZ_2_k12
2
-5.6
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753
Q6P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLALSLTADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRELVHMINWAKKVPGFVDLSLHDQVHLLESAWLEILMIGLVWRSMDHPGKLLFAPDLLLDREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIILLNSGVYTFSTLKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHR
7NEL_3_k12
0
-3.2
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444205
Q94CL7
[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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GSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDI...
5M7M_1_k12
0
-4.9
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s89
Q70KY3
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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APVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGM...
1GTE_2_k12
1
-12.8
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1014
P44849
[CH2][Branch1][#Branch2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
C[N+](C)(C)CCOP(=O)(O)O
RdEaHaWaAdTdRlLvGlLlIlLlAlMlAlGlNqAqVfGaLcGlNqFqLfRvFqPlVlQlAcAlElNlGfGaGqAqFlMvIvPlYlIvIvAlFcLvLlVpGlIqPlLlMlWlIlElWlAlMlGlRqYvGqGlAqQvGlHaGlTfTqPlAvIsFlYcLvLlWpRpNdRnFvAsKnIlLlGsVlFlGlLqWlIqPlLlVlVlAlIlYvYlVlYlIvElSlWvTlLvGlFlAlIvKcFlLvVvGpLpVaPfEaPaPdTqDdPlDcSsIlLqRvPrFlKvEvFvLvYcSqYqIlGaVqPdKdGpDdEdPwIwLrKdPhSdLpFs...
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITL...
3USG_1_k12
0
-2.9
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9965330
P35963
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8U17_1_k12
1
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s108
P07342
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MDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAFEIATSGRPGPVLVDLPKDVTAAILRNPIPFVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTLQGLGSFDQEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNISKFAPEARRAAAEGRGGIIHFEVSPKNINKVVQTQIAVE...
1T9B_2_k12
1
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753
P33247
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SBF_1_k12
0
-2.8
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s1135
P00431
[C@@H1][Branch1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring2][OH0][CH2][CH3][OH0][H][Branch1][S][CH2][OH0][CH0][=Branch1][C][=OH0][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][CH3]
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)CO[P@](=O)(O)OCC
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ETWWYNPSIVVHPHWREFDQVPDAVYYSLGIFIGICGIIGCGGNGIVIYLFTKTKSLQTPANMFIINLAFSDFTFSLVNGFPLMTISCFLKKWIFGFAACKVYGFIGGIFGFMSIMTMAMISIDRYNVIGRPMAASKKMSHRRAFIMIIFVWLWSVLWAIGPIFGWGAYTLEGVLCNCSFDYISRDSTTRSNILCMFILGFFGPILIIFFCYFNIVMSVSNHEKEMAAMAKRLNAKELRKAQAGANAEMRLAKISIVIVSQFLLSWSPYAVVALLAQFGPLEWVTPYAAQLPVMFAKASAIHNPMIYSVSHPKFREAISQ...
3AYN_1_k12
0
-4.8
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s579
P25321
[CH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][Branch2][=CH1][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring2][Ring1][=Branch1][Ring1][#Branch1]
O=S(=O)(c1cccc2c1=CCNC=2)N1CCCNCC1
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
6YNA_1_k12
1
-9
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s595
L7WU85
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7Q6T_1_k12
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s738
A3NDB2
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C[C@@H](O)[C@H](N)C1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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7A8H_1_k12
2
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753
P9WFX5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N93_2_k12
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177
Q06852
[CH1][=Branch1][C][=OH0][CH3]
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5IAE_3_k12
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385
P16276
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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5TV8_1_k12
2
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s129
P78417
[NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][Branch1][#C][CH2][C@@H1][OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][C@@H1][SH0][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][O][H]
CCC(=O)N(C[C@H]1C=C(C)NO1)[C@H]1NC(c2ccccc2)=CS1
SdNdAdMdSfGcElSqAaRdSaLdGfKaGpSgAdPdPdGdPaVaPdEaGqSeIkReIwYaSaMfRlFqCdPlFlAqEqRlTlRsLlVlLcKvAqKqGvIgRhHyEdVyIhNyIhNlLvKlNgKgPyEvWcFcFcKvKlNpPvFvGsLdVdPtVwLiEqNhSnQvGrQdLiIdYdEgSsAvIrTsCnEvYvLcDlEvApYgPdGgKdKnLqLaPdDpDpPvYvElKnAvCqQlKvMvIvLvEvLlFlSvKvVlPvSvLlVvGvScFlIlRpSdQpNdKpEvDvYnAvGvLsKlEvEvFlRlKvEsFlTvKsLvElEvVcLc...
SNAMSGESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
6MHD_1_k12
1
-8
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24871495
P18946
[CH2][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch...
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CC)OC(=O)CCC
MdAdPdNdIpRcKcSpHpPpLpLsKvMvIcNcNvSqLaIwDqLaPwAaPqSpNdIaSdAlWlWvNlFlGlSvLvLlAvVvClLlMvTvQlIlLvTlGvLvLvLlAvMvHqYaTdAqDaTqSvLcAqFqSvSsVlAvHcTqClRpNpVpQdYcGsWvLlIsRvNlLcHnAvNcGsAlSvFlFnFvIvCsIlFvLsHnIvGlRvGcLlYqYlGvSvYcLlYlKpEvTlWqNvTlGsVlIvLlLvLvTlLsMvAvTlAvFlVlGvYlVlLrPsWqGfQaMcSsFfWvGsAlTqVpIvTlNlLlFqSlAlIdPpYpIcGrHqTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3CWB_1_k12
2
-6.5
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6503
P27028
[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
SdHaNdYqPdDdTdAaTfVdDaQdQwDdDdYfFpGnTdAiVfTgDdPrYnRpWvLcEvQvQvDpSdKpLvVnKvDvWvVqTvAsQqNqDvFrSaLvPvTvLlKcApLqPpHcWlQvKvIlNlDvRvLlTlEqLlWlQqYwEkRdYkGaVfPwYeKdKaAqGqQwViFkYiEwYiNdDrGrSpWfDqQaStVfFiYfRiTgAnDdIlHqKdDdGtHdVtIlLgDdPqRcAvLpSdKvDqGlTlIkAyAkKdRqYwTdVaSaPrNnGrRqYkLtAkYiGwTiSdDfGlGaTfDlWwTtDwYiRwVmRaDgLpKvTvRrRgMt...
SHNYPDTATVDQQDDYFGTAVTDPYRWLEQQDSKLVKDWVTAQNDFSLPTLKALPHWQKINDRLTELWQYERYGVPYKKAGQVFYEYNDGSWDQSVFYRTADIHKDGHVILDPRALSKDGTIAAKRYTVSPNGRYLAYGTSDGGTDWTDYRVRDLKTRRMIPDHLTGIKFSDASWAKDESGFYYSRYPFKEDGSADDSKQVSVYFHKIGEPQSKDQLIYKITDHPTRNPGAQVSDDGKYLILGVFDGYDSNGIYYKDLQDGESRVVKLLDDWDALYTYLGNQGKTFYFETNVDATNGRIIAIDIDKPQKDHWKILVPEQK...
7VGB_3_k12
0
-3.6
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16740995
O69540
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5I5T_4_k12
2
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753
P00338
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VVD_3_k12
0
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s545
Q9H930
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CC[C@@H]1C(=O)N(C)C2=CN[C@H](Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)NC2N1C1CCCC1
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5VBQ_2_k12
1
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174
A5IM22
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2ASH_1_k12
0
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176
Q8N8N7
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6FBU_1_k12
0
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54737803
P51562
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4B1R_1_k12
1
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s630
P11021
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6ASY_2_k12
1
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s662
P65153
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4P9Y_1_k12
2
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176
P32260
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1ZQ5_3_k12
0
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31275
P0A017
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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MIFAVRTMVGQEKNIAGLMASRAEKEQLDVYSILASESLKGYVLVEAETKGDVEELIKGMPRVRGIVPGTIAIEEIEPLL
3EWG_1_k12
0
-2.7
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s755
Q8ZNF3
[C@H1][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][S][NH0][CH1][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][Branch2][=O...
CC1NC=C(COP(=O)(O)O)C(CN[C@H]2CO[C@@H](O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=C1O
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4OCA_1_k12
1
-8.9
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706
Q498M4
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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1V7U_1_k12
1
-8
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70931
P02766
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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SSMSYSWTGALITPCGPEEEKLPINPLSNSLLRYHNKVYCTTSKSASQRAKKVTFDRTQVLDAHYDSVLKDIKLAASKVSARLLTLQQACQLTPPHSARSKYGFGAKEVRSLSGRAVNHIKSVWKDLLEDPQTPIPTTIMAKNEVFCVDPAKGGKKPARLIVYPDLGVRVCEKMALYDITQKLPQAVMGASYGFQYSPAQRVEYLLKAWAEKKDPMGFSYDTRHFDSTVTERDIRTEESIYQACSLPEEARTAIHSLTERLYVGGPMFNSKGQTCGYRRCRASGVLTTSMGNTITCYVKALAACKAAGIVAPTMLVCGDD...
4WTL_1_k12
0
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8186
P90551
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC=O
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7ZBE_4_k12
0
-3
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446996
Q6EZC3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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7EE5_3_k12
0
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17472
Q9FCA7
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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ATLCRPSVSVPEHVITMEETLELARRRHTDHPQLPLALRLIENTGVRTRHIVQPIEDTLEHPGFEDRNKVYEREAKSRVPAVIQRALDDAELLATDIDVIIYVSCTGFMMPSLTAWLINEMGFDSTTRQIPIAQLGCAAGGAAINRAHDFCTAYPEANALIVACEFCSLCYQPTDLGVGSLLCNGLFGDGIAAAVVRGRGGTGVRLERNGSYLIPKTEDWIMYDVKATGFHFLLDKRVPATMEPLAPALKELAGEHGWDASDLDFYIVHAGGPRILDDLSTFLEVDPHAFRFSRATLTEYGNIASAVVLDALRRLFDEGG...
1U0M_2_k12
2
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753
Q9F234
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AMX_2_k12
0
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P00749
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4FUH_2_k12
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4UH0_2_k12
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82313
P22970
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1QOO_1_k12
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64960
Q9F234
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2X2I_1_k12
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444205
P27338
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4OC1_1_k12
0
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171548
P22629
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
GdIpTaGaTwWkYaNwQpLqGrSkTiFdIhVwTdAqGdAqDvGfAkLiTwGdTwYiEaSdApVdGdNdAaEhSdRiYfViLkTiGwRgYwDqSnApPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNvYpRdNhAqHqSdAmTkTmWwStGfQtYwVhGdGdAdEfAtRkItNkTtQkWmLkTaShGdTdTpEpAvNcArWvKvSgTmLdViGgHiDiTiFiTgKpVdKdEdApGpIpTaGaTwWkYaNwQpLqGgSkTiFdIhVwTdAqGdAlDvGfAkLiTwGdTwYiEaSgApVdGdNqAaEdSdRiYfVi...
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLTSGTTEANAWKSTLVGHDTFTKVKEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLTSGTTEANAWKSTLVGHDTFTKV
6UDC_1_k12
1
-8.8
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174
P24481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SATEKYYIRDAITKPAVHHESYQKLWETKWKKPCEMGVYPFMFGSIKDFEPVAQEIIKKGLKEPYDWDEYAQMYFPKAEELAKIAEEAEAAGEKEKASEYYLRSSAVYRISRFPTPRSEKQKYAWRKGCEVFYKGAALMEYPIKEVRIPHKHGIEGEGDVVPVNFLLPPNASETSPVPCVLIITGLDGYRTELAVWQQGWRSKGVATVIAEIPGTGDSPALRQDPTSPDRQWSSVLDWIESQKAVDSKKIVAWGFSTGGYYALRMAHTHKDRLLATISLGGGAHHMFDREWLEHANKLEYPFDLSNTLAYKFGYPDLESF...
8QD9_1_k12
0
-2.6
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16470909
P31947
[NH0][Branch2][Ring1][Ring1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH2][CH2][C@@H1][Branch1][Branch2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][CH2][CH2][Ring2][Ring1][Branch1]
Cc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
MdGqSpMdEdRlAvSvLlIvQvKvAlKvLvAcEvQvAvEvRnYlEvDsMnAlAvFsMlKlGnAnVlEvKvGpEdEaLdSdCpEvEsRlNvLsLnSvVvAsYlKvNvVvVlGvGvQlRvAvAvWlRvVvLlSvSvIvEvQvKvSvNvEcGpPcEvVsRvEvYvRsEvKvVsElTvEvLsQlGvVsClDvTsVlLvGvLsLvDvSvHpLhIqKvEvAdGdDdAlEvSsRnVlFsYsLlKlMsKqGlDvYsYlRvYsLvAlEvVpAdTdGdDvDvKnKvRvIsIlDvSrAsRvSvAsYlQvEvAsMqDvIsScKvKvEhMhPq...
MGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTAGSIPGRRS
7NM1_1_k12
1
-7.3
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174
P0DOX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SE8_3_k12
0
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174
A0A4P7TN82
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2H1B_1_k12
0
-2.7
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753
P0AEX9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MI4_2_k12
0
-2.8
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5288845
P0DOX7
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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6N1C_3_k12
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8117
P47047
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5OW5_1_k12
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753
P49257
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GKX_2_k12
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445395
Q99835
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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PPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILA...
5V57_2_k12
1
-11.7
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s715
O60885
[NH0][Branch2][Ring2][#Branch2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@H1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH2][CH2][Ring1][=N][CH1][=CH1][Ring2][Ring1][#Branch1][Branch1][C][H][CH1][NH0][Branch1][C][...
CC[C@H](C)N1c2ccccc2C(=O)N(C)C2=CNC(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)N[C@@H]21
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6CJ1_3_k12
1
-9.1
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166175738
B6JNP2
[ClH0][CH0][=CH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][CH1][=CH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][O...
COc1ccccc1CNC(=O)c1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)c(Cl)cc1F
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5OJO_1_k12
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s197
O61363
[CH3][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][N][H]
CN1CNC2=C1C(O)NC(N)N2
DdVaSeFdReLlSaGvAdDaPlSvSsYlGvMvFsIlKvDvLvRlNvAlLaPdHaTdEdKaVfYvNnIfPgLeLaLdPlSdVdSdGdAlGsRqYwLdLwMyHwLyFaNaYnDvGgNaTtIkTiVwAiVaDgVrTlNqVrYaItMaGwYiLdAqLpTqTeSiYeFgFeNpEdPdAvAsDvLvAnScQvYhVpFsRpSrAhRpRyKyIyTyLqPpYhShGpNdYqEvRgLlQcIvAlAlGvKhPhRlEqKpIqPwIeGaLsPvAlLlDnTvAlIrSvTqLvLnHdYdDdSsTnAsAnAsGsAsLvLvVrLvIcQqTsThAvEl...
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4F9N_2_k12
2
-5.9
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s251
Q5SHE9
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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
TdSeYfDaVeVeVeVeGaAaGaIlAqGrLlYvAlIcHvRvFqRvSvQlGpLgTgVyRaAyFeEaAlAaSpGdVhGhGaVcWlYvWqNqRaYaPaGqAaRwCdDqVqEfSvIlDlYlSdYaSpFpSdPlEvLlEnQvEvWdNdWdSfEwKgYiAdThQsPvEvIsLvAvYsLsEvHvVsAcDvRvFrDvLrRvRvDrIyRdFyDsTkRaVwTfSeAwVeLaDdEvEvGqLcRwWiTwVtRaTiDpRvGgDdEtVySiAyRlFfLyVeVyAaAnGaPqLwSdNfAdNdTdPdAdFfDpGcLpDvRaFaTqGfDaIeVaHeTs...
TSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGARCDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIRFDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGLDRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFVFQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKSALEVSEEERRAVYEERWKLGGVLFSAAFPDQLTDPAANDTARAFWEEKIRAVVDDPAVAELLTPKDHAIG...
4AP1_2_k12
1
-10.8
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s847
Q9H9B1
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch1][S][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][Branch2][NH0][Branch1][C][CH3][CH2][CH2][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][=C][Ring2][Ring1]...
CCCN(C)C1NC(NC2CCN(C)CC2)=C2C=C(OC)C(OC)=CC2N1
VdEkRdIwVqSaRqDaIlAqRvGpYpEaRpIhPgIaPtCeViNeApVaDdSdEdPhCdPdSdNqYaKaYeVdSqQaNaCdVaTdSpPdMdNpIaDdRlNpIvTvHvLdQdYaCaVaCdIpDdDlCqSqSdSqNrCgMvCqGqQvLqSqMvRgCqWqYqDdKlDvGrRfLgLhPpEpFaNdMlAvEdPgPgLeIhFeEaChNeHvAvCySnCdWdRpNnCgRrNrRdVaVvQvNvGfLaRdAfRhLkQyLwYyRqTdRnDpMdGgWiGfViRfSgLqQaDkIdPaPaGrThFwVhChEwYwVyGaEyLkIdSwDpSvEvAv...
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
5VSD_3_k12
1
-7.9
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