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
s161
P11609
[C@H1][Branch2][Ring1][N][CH2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2...
CCCCCCC=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
NdYwTwFkRkCkLkQkMkSkSkFaAaNdRlSpWdSiRfTiDkSiVwViWdLiGhDnLdQtTaHwRiWgSgNsDpSdAlTwIiSgFgTpKdPpWcSsQqGfKpLdSdNpQvQvWvEvKvLvQgHvMvFvQsVvYvRvVvSvFvTvRvDvIvQsEvLvVvKvMvMpDdYpPtIkEmIkQmLwSmAwGaCwEgMvAvSiEaSiFwLiHwVmAdFiQpGpKhYtVfVwRtFqWdGdTqSaWiQdTgVdPpGpAhPdSvWvLvDpLvPvIrKvVvLvNsAvDpQnGvTvSsAvTvVvQcMcLcLgNpDpTvCrPvLvFrVvRvGr...
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMDYPIEIQLSAGCEMASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW
3T1F_3_k12
1
-8.5
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s124
P95778
[NH0][Branch1][C][H][C@@H1][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][C][CH3][CH2][C@@H1][Ring1][=Branch2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
C[C@@H]1C[C@H](S(O)(O)O)N[C@H]1C=O
AdKdNdNdAdVdAdGdFdNdAdLdNfGfVfEaLdNdLdFdTdTvDvElLlKvAvIlHvYvAlTlMlEvVvLcMqDpPpGhIfQaVeSpDaPpEvAlRlQvIlFqKvEvNvGvCwEdVaNpEvKvTrNnVgVtKrIdPhEvYvLlVlRvKvAlLlQvLlAaPdSqRwFdVwLaWfGfRlDdKnKvFlNiTaViQfEgCqGdGqKaVeHaWeTaCaFaGdTeGaVqKwVaCfKdYdQdDpGnKhYtVdTtVdDgSdVaElKvDvIlAlDlIlAlKlLlClDlWpAlEpNrIhDsYaFySeLhPyVySwAnRvDvIcAvGpQf...
AKNNAVAGFNALNGVELNLFTTDELKAIHYATMEVLMDPGIQVSDPEARQIFKENGCEVNEKTNVVKIPEYLVRKALQLAPSRFVLWGRDKKFNTVQECGGKVHWTCFGTGVKVCKYQDGKYVTVDSVEKDIADIAKLCDWAENIDYFSLPVSARDIAGQGAQDVHETLTPLANTAKHFHHIDPVGENVEYYRDIVKAYYGGDEEEARKKPIFSMLLCPTSPLELSVNACQVIIKGARFGIPVNVLSMAMSGGSSPVYLAGTLVTHNAEVLSGIVLAQLTVPGAKVWYGSSTTTFDLKKGTAPVGSPELGLISAAVAKLA...
7XCM_2_k12
0
-4.6
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53470391
P05450
[CH1][=CH1][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH0][Branch1][#C][C@@H1][CH2][CH0][=Branch1][C][=OH0][CH2][S@@][Ring1][=Branch1][=Branch1][C][=OH0][=OH0][=CH1][Ring1][S]
O=Cc1cccc([C@@H]2CC(=O)CS2(=O)=O)c1
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SPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS
2YDU_1_k12
2
-5.7
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1567
P00437
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3MV4_2_k12
0
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753
Q9PIK2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MXT_2_k12
0
-3.9
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s740
P11609
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C1=CCC2=C(NCCCCCNC3=C4CC=CC=C4NC4=C3CCCC4)C3=C(CCCC3)NC2=C1
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2CMF_1_k12
1
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s561
P22223
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NC1CCN(Cc2ccn3c2C(Oc2ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc2F)NCN3)CC1
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3C1X_1_k12
1
-12.3
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s117
P30656
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNSTWGSPGWVRLALCLTGLVLSLYALHVKAARARDRDYRALCDVGTAISCSRVFSSRWGRGFGLVEHVLGQDSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAWILFFVLYDFCIVCITTYAINVSLMWLSFRKVQENSHNVYITADKQKNGIKANFKIRHNVE...
6WV6_2_k12
1
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679
Q9UKM7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7AHA_1_k12
0
-2.7
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141518690
B7MRS8
[CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][Ring1][S]
CN(C)C1=CCN(Cc2ccccc2)C=C1
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DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWS...
4CG8_2_k12
2
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64960
P06276
[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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2C3X_1_k12
0
-3.5
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176
P31947
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ARYDSLLQALGNTPLVGLQRLSPRWDDGRDGPHVRLWAKLEDRNPTGSIKDRPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICVMPENTSVERRQLLELYGAQIIFSAAEGGSNTAVATAKELAATNPSWVMLYQYGNPANTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANVKIVAAEPRYGEGVYALRNMDEGFVPELYDPEILTARYSVGAVDAVRRTRELVHTEGIFAGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLSTGAYAGSLDDAETAL
5I7R_1_k12
0
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679
O14842
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SC7_1_k12
0
-2.4
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6503
B3VI55
[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
NdVwLqDwFaTwVeLwGfLwNeSaGeTpSvMrDfGfIiDkCiAwLtCkHiFwYtQgKgTaPlDqAgPaMiEaFiEeLgLpEdYiGdEtVhPgLdAdQdPvIlKsQvRvVlMvRvMcIqLlEvDvTdTdSdPpSvEvLvSvEvVsNlVaIvLlGlEvHvFvAlDvAvVvRvQvFrAcAvEvRvNvVhDdLlSvTrIhDaAeIyAfSyHaGaQqTwIsWdLaLdSqMdPdEdEpGpQdVdKgSdAtLdTrMgArEdGqAlIsLnAqSaRsTsGlIhTkSyIwTyDfFfRqIrSqDcQvAvAvGvRfQrGsAdPdLlIqAqFl...
NVLDFTVLGLNSGTSMDGIDCALCHFYQKTPDAPMEFELLEYGEVPLAQPIKQRVMRMILEDTTSPSELSEVNVILGEHFADAVRQFAAERNVDLSTIDAIASHGQTIWLLSMPEEGQVKSALTMAEGAILASRTGITSITDFRISDQAAGRQGAPLIAFFDALLLHHPTKLRACQNIGGIANVCFIPPDVDGRRTDEYYDFDTGPGNVFIDAVVRHFTNGEQEYDKDGAMGKRGKVDQELVDDFLKMPYFQLDPPKTTGREVFRDTLAHDLIRRAEAKGLSPDDIVATTTRITAQAIVDHYRRYAPSQEIDEIFMCGGG...
4ZLU_1_k12
0
-4.9
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767
P0AC15
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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SMLIREVRVTPVAFRDPPLLNAAGVHQPWALRTIVEVVTDEGITGLGETYGDLAHLEQVRAAAARLPGLDVYALHRIYRRVADVVGANIVTDMHGLTGSSSRVKTVDRVFAAFEVACLDIQGKAAGRPVADLLGGKVRDAVPYSAYLFYKWAGHPGKPEDRFGPALDPDGIVAQARLLIGEYGFRSIKLKGGVFPPEQEAEAIQALRDAFPGLPLRLDPNAAWTVETSIRVGRALDGVLEYLEDPTPGIDGMARVAAEVPMPLATNMCVVTPEHLPAAVERRPIGVLLIDHHYWGGLVRSAHIATLCATFGIELSMHSNS...
4DHG_2_k12
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1567
P25321
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GRRLRIGVPDRASFKEFVSRLDGSNKVQGYAIDVFEAAVKLISYPVPHEFVLFGDGLKNPNFNEFVNNVTIGVFDAVVGDIAIVTKRTRIVDFTQPYIESGLVVVAPVGTPIRGVDTLISSSGRVGFQVGSYAENYMIDELNIARSRLVPLGSPKEYAAALQNGTVAAIVDERPYVDLFLSEFCGFAIRGQEFTRSGWGFAFPRDSPLAIDMSTAILGLSETGQLQKIHDKWLSRSNCSN
6VEA_1_k12
0
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444959
P77300
[CH2][Branch1][N][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC[N+](C)(C)O
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MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSG...
6ZOH_7_k12
0
-4.6
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s411
P0AEX9
[NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH1][=CH0][Branch2][Ring1][Branch1][CH2][NH0][Branch1][C][H][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][=Branch2][CH0][=CH0][Branch1][Ring1...
NC1NC(O)=C2C(CN[C@H]3CC[C@H](O)[C@@H]3O)=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2N1
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7U1O_1_k12
1
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10195003
P47811
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CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1
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7ALV_2_k12
1
-9.4
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s643
Q9Y233
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CN1NC=C(C(=O)N2CCC2)[C@@H]1C(=O)N[C@@H]1CCN2C=C(c3ccccc3)N[C@H]2C1
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5SES_1_k12
1
-10.4
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64960
P72158
[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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PPTEVIQLDWWKNCVLYQIYPRSFKDSDGDGIGDLKGIISELKHFVDAGVDAIWMSPIFESPMVDFGYDISNFYDIHYEYGTMEDFEELLDKAHELGLKVLLDFVPNHASNESEYFIKSEAREPGYENFFIWADPLPNPENPGVRLPPSNWVSQFGGSAWEWSEKRQQYYLHQFAIQQVDFDFRNPAVKQEMFNIMKFWLDKGADGFRLDALPYLIEADPADHEGRYPDDPLSGLTQFESHQLGYTIPLYTKDLIELYDVVYEWREFLDEYNKNHGGDTRVVFSEGYANVSMTMLYYGNEDGAIGAHFPFNFDFITDLSS...
6LGE_3_k12
2
-5.6
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s1089
P25924
[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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ri...
NC1=C2NCN([C@H]3C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O3)C2NCN1
RdGfCaTeVeWeLeTaGaLaSaGqAlGqKlTvTvVlSvMvAvLlEvEvYvLcVvCvHvGpIaPaCeYdTeLaDeGcDvNvIpRcQvGpLvNvKvNvLaGdFpSdPpEvDsRlElEvNsVlRvRvIvAlEvVvAsKlLvFrAsDvAvGrLhVhCyIyTySrFdInSsPqYdTpQvDsRvNvNvAsRvQvIsHcEvGvAvSvLhPyFyFfEyVeFyVsDdAdPdLvHvVvCsEvQvRpDvVvKpGcLpYvKvKcApRvAvGvEvIdKaGpFhTeGpIrDhShEyYrEdKgPdEpAdPtEnLyVyLhKhTpDvSpCdDpVsNv...
RGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIV
2PEY_1_k12
1
-8.1
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3086686
Q5NVA2
[CH3][CH0][=CH0][Branch2][Ring1][Branch2][CH1][=CH0][CH0][=CH0][Branch1][#Branch2][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][Ring2][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][Ring1][CH...
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
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ELPDWAAAKEFYQKYDPKDVIGRGVSSVVRRCVHRATGHEFAVKIMEVTASPEQLEEVREATRRETHILRQVAGHPHIITLIDSYESSSFMFLVFDLMRKGELFDYLTEKVALSEKETRSIMRSLLEAVSFLHANNIVHRDLKPENILLDDNMQIRLSDFGFSCHLEPGEKLRELCGTPGYLAPEILKCSMDETHPGYGKEVDLWACGVILFTLLAGSPPFWHRRQILMLRMIMEGQYQFSSPEWDDRSSTVKDLISRLLQVDPEARLTAEQALQHPFFER
2Y7J_1_k12
1
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10017963
Q1E3R8
[NH0][Branch1][C][H][C@@H1][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring2][Ring1][=Branch2][=OH0]
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
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4E0U_2_k12
1
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GWX_1_k12
0
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s2
P03372
[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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MMIIVGVDAGGTKTKAVAYDCEGNFIGEGSSGPGNYHNVGLTRAIENIKEAVKIAAKGEADVVGMGVAGLDSKFDWENFTPLASLIAPKVIIQHDGVIALFAETLGEPGVVVIAGTGSVVEGYNGKEFLRVGGRGWLLSDDGSAYWVGRKALRKVLKMMDGLENKTILYNKVLKTINVKDLDELVMWSYTSSCQIDLVASIAKAVDEAANEGDTVAMDILKQGAELLASQAVYLARKIGTNKVYLKGGMFRSNIYHKFFTLYLEKEGIISDLGKRSPEIGAVILAYKEVGCDIKKLI
2E2N_1_k12
0
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8194
P06971
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC=O
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1QFG_7_k12
0
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s517
Q16539
[CH2][CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][#C][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch1][H]
FC1=CC(C2=C(c3ccc(F)cc3)CNN2)=CCN1
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RPTFYRQELNKTIWEVPERYQNLSPVGSGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNILTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEV...
6QDZ_2_k12
1
-11.2
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8189
P46118
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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MNLLQHIAQSRQQLRKSELKVADHVLNDPASVMHSSMAELAHGVGVSEPTIVRFCRAIGCSGFQDLKLKLAQSLAAGASFGQFSIHESDSVADFSLKIFDTTLHSLMEVREHLDTHALERAIAAIAHAQRVEFYGFGASGAVASDAQHKFFRLLLSAAAYSDPHMQAMSAVTLKPSDVAICISQSGRSKDLLITANLVREAGATLITLCPSQTPLADLATVNLAIDVHEDTDIYTPLTSRIAHLVVIDVLAMGVAMARGPDLVNHLKSVKRSLRSLRLSP
8JU9_3_k12
0
-3.9
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101661550
481715
[C@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch1][O][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3]
CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC
TdMdNdApNpLpYvKcIvWcLvIpLdDpPpRvRvVvLvVvSvIvVvAvFvQvIvVvLvGvLvLvIvHlMvIvVcLcSpTdDpLnNnWdLpDcDpNqIvPvVhSdYpQvAvLvGdTdMdNdApNcLpYvKcIvWcLvIpLdDpPpRvRvVvLvVvSvIvVvAvFvQvIvVvLvGvLvLvIvHvMvIvVcLcSvTdDpLnNnWdLpDpDpNqIvPvVhSdYpQvAvLvGdPdEdYdQlNlIqFfTdApVdQdVdRdAdPqAdYdPlGdVdPdLfPdKpGpNfLdPrRwIdGdRdPwIdFfSdYvWvLvGnKgIrGdDgArQt...
TMNANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGTMNANLYKIWLILDPRRVLVSIVAFQIVLGLLIHMIVLSTDLNWLDDNIPVSYQALGPEYQNIFTAVQVRAPAYPGVPLPKGNLPRIGRPIFSYWLGKIGDAQIGPIYLGLTGTLSIFFGLVAISIIGFNMLASVHWDVFQFLKHFFWLGLEPPPPQYGLRIPPLSEGGWWLMAGLFLTLSILLWWVRTYKRAEALGMSQHLSWAFAAAIFFYLVLGFIRPVMMGSWAKAVPFGIFPHLDWTAAFSIRYGNLYYNPFHMLSIA...
7C52_10_k12
0
-4.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
9347
O26232
[CH2][Branch2][Ring2][Branch2][CH2][CH0][=Branch2][Ring2][C][=CH1][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branc...
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
AdLdLdSpFpEpRpKvYlRlVdPaGdGlTaLpVpGdGrNcLpFqDsFdWaVdGvPpFhYrVqGgFpFlGnVvAqTlFcFvFlAvAvLvGlIvIvLlIqAvWvSlAcVvLlQvGvThWdNdPqQqLpIrSkVaYaPaPaAdLcEvYcGfLpGhGaAdPdLsAnKhGhGnLsWvQvIsIsTvIvCsAvTlGsAnFlVvSsWvAlLnRvEvVsEsIvCcRrKsLnGvIhGdYsHvIpPsFvAlFsAvFlAvIsLlAlYqLcTlLqVqLpFdRqPsVvMlMlGgAhWnGnYsAhFfPmYdGgIpWvTrHsLvDvWsVvSvNvTl...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2HG9_4_k12
1
-8.6
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s31
P05979
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH1][Ring1][S][NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCC(=O)N[C@@H]1C(=O)NC(=O)NC1NC[C@H](O)[C@H](O)[C@H](O)CO
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LDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHSPSLDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
2VI5_1_k12
1
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5288834
Q8IIS0
[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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1TPZ_1_k12
0
-4.4
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19241
P22557
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CCCCNS(=O)(=O)c1ccccc1
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3D78_2_k12
2
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311
P08754
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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4G5O_1_k12
2
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s115
A0R518
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5EJ2_1_k12
1
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49835947
Q9UKK9
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GVGSVAALLTVVFYIAAVMATNLYGATFPEWFGDLSKSLYTLFQVMTLESWSMGIVRPVMNVHPNAWVFFIPFIMLTTFTVLNLFIGIIVDAMAI
4X8A_1_k12
0
-4
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445318
P02699
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3PXO_2_k12
0
-4.8
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s552
X4Y2L4
[CH0][Branch2][Ring2][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][#C][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH2][C@@H1][Ring1][#C][CH3][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][=N][CH2][NH0][CH2][CH2][NH0][...
C[C@H]1CN(C2=CNCNC2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
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5FDX_3_k12
1
-11.6
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176
P07359
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1GWB_2_k12
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679
Q8DPT4
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCW_1_k12
0
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176
P0DOX5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8DVY_1_k12
0
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8172
O75460
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MGARLITGGTVYTADAQESVHARGAVLTVDDKVVAVGPAVEVEQAVQALDPAVRAELRRLDASRMMVLPGFVNAHWHEMFAMGFTMRGALRPPSDRADQVAFMGGGGDMHQISATFDRFDGLIEAMTEDEARAIAEYSMWIQLRGGVTTLGDMGSLNRPLAMVEAARRLGMRFSASTWASDAVLAPDRSRFLRTRDADTVLASFEALLGAVAADPTGRIRCRPNVSYVTNMTDELARGMAELVERHDLPFATHVGALRNEADAMRAYHGETGVRRLAEAGLVDERLMAGHSAFLDDQEQKLMLAGRAHISHSPGKYGPSG...
6SJ4_1_k12
0
-3.1
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94274
Q32AA4
[CH1][=CH0][Branch1][=Branch1][CH1][=CH1][CH2][OH0][H][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=N]
OCC=Cc1ccc(O)cc1
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MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTDYQNTPTKVKVHMKKALSGDSYWVFVKRV
8E1L_1_k12
2
-5.6
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445318
P00489
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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RPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVI...
5ML5_1_k12
1
-7.8
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174
P06126
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SHMGGVEVLEVRTGPDAITQIEAYLNPRMGNNIPSEDLYGYSNSINTAFSKASDTPNKDTLPCYSVAVIKLPLLNEDMTCDTILMWEAVSVKTEVVGISSLVNLHQGGKYIYGSSSGCVPVQGTTYHMFAVGGEPLELQGLVASSTATYPDDVVAIKNMKPGNQGLDPKAKALLDKDGKYPVEVWCPDPSKNENTRYYGSFTGGATTPPVMQFTNSVTTVLLDENGVGPLCKGDKLFLSCADIAGVHTNYSETQVWRGLPRYFNVTLRKRIVKNP
4MBY_1_k12
0
-3.1
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8200
Q57556
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEENNDKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLR
5HWY_4_k12
0
-3.5
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8058
Q9F7P4
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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6ABA_1_k12
0
-3.2
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8117
W8JMV4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7W0S_1_k12
0
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444205
P08637
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5MN2_2_k12
0
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s849
P35918
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2QU6_1_k12
1
-11.5
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12733890
Q06903
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4GH5_2_k12
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444205
D4Q9N1
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8IBI_1_k12
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753
P0DOX7
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3FO0_2_k12
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P31947
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5LJN_1_k12
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Q95460
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1O4M_1_k12
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78225628
P27037
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OS(O)(O)CCNC1CCCCC1
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5LR6_2_k12
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753
Q7A120
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZNK_1_k12
0
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s828
P21836
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5KVV_1_k12
1
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753
Q9UR08
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FHM_1_k12
0
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7CXW_1_k12
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Q9Y253
[CH2][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][OH0][H][H][CH2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1]
O=C(CNO)NCCN1CCCCCC1
EdDdApElLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGqGgPiVwStAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRqFlLaPaPtEhPgKdQhPrWdSdGdVyVhDyArTyTaFhQdSaVfCeYdQaYdVaDdTdLpYdPpGpFfEcGqTrEvMlWfNgPtNpRhEhLySdEsDrCfLwYgLkNmVkWiTaPeYpPvRqPaTpSaPaTfPfVeLeVeWeIdYeGdGdGlFqYgSgGgAdScSrLgDpVlYnDdGqRgFqLlVcQhAlEqRrThVmLyVmSyMtNhYfRhVgGfAcFrGaFfLqAdLqPdGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHG...
6U34_2_k12
1
-7.1
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12374
P09467
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
NdGpAwIdKkVdGdAwWdGfGaNdGdGaSdAkFdDwMpGdPfAaYpRdIfIfSkVkKkIfFfSeGdDqVaVtDqAwViDwVtTwFgTdYhYpGnKdTiEdTiRdHtFfGaGaSdGhGgTdPiHdEmIdVgLdQdEvGpEkYfLwVqGkMkKkGfEfFwGdNdYdHpGhVaVtVaVtGqKwLiGwFtSaTiNpKvKgStYdGdPrFgGhNnTdGhGhThPiFdSiLdPgIhApAdGwKgIfSgGtFkFiGaRgGhGdDsFgIhDrAiIiGmVtYiLtEdPd
NGAIKVGAWGGNGGSAFDMGPAYRIISVKIFSGDVVDAVDVTFTYYGKTETRHFGGSGGTPHEIVLQEGEYLVGMKGEFGNYHGVVVVGKLGFSTNKKSYGPFGNTGGTPFSLPIAAGKISGFFGRGGDFIDAIGVYLEP
3MIU_2_k12
0
-3.7
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439352
Q06278
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
SdLdRaPfLaYeMfDlVlQlAlTfTaPaLaDdPpRlVlLlDvAlMlLvPcYcLvIpNpYlYvGdNfPcHpSpRpTpHdAdYsGnWvEvSlEvAvAlMlEqRlAlRlQvQlVlAcSvLqIaGaAhDdPsRlEqIkIfFkTfSqGfAlTlEvSqNlNlIqAvIpKvGfVqAcRvFvYlRvSvRqKaKqHeLeIeTeTaQlTqEdHfKvCsVnLvDvSsCvRvSvLsEvAvEvGvFgQhVyThYhLaPfVpQaKlSqGlIeIrDdLvKvEvLvElAvApIdQdPpDrTySaLeVySeVyMaTqVaNgNsEaIaGfVfKgQyPp...
SLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDVA...
6W1D_10_k12
0
-3.7
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8117
F1QCV2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AASGSALIFDEEMSRYKLLWTDPECEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNAVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHASQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTV...
7KUS_1_k12
0
-3.7
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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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4MO9_2_k12
0
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679
Q5NTA4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6TUZ_2_k12
0
-1.8
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57605161
P03437
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3FXB_1_k12
1
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446995
P00175
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1LDC_2_k12
1
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s180
Q05769
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5WKE_6_k12
1
-8.7
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E8MF10
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8172
P00760
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3Q00_1_k12
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239
P22906
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
NCCC(=O)O
MdAdIqPdAqFfHdPpGqEfLaNrVeYaSaAaPlGqDvVlAlDsVrSlRvAvLlRvLvTvGpRaRfVeMeLeVePeTeMqGdAqLdHdEvGqHsLlAvLqVvRvAvAqKvRpVpPpGrSyVaVyVeVySeIhFhVdNqPpMqQqFdPhRdTdPvDvDvDrLsAvQvLcRrAvEsGrVhEhIyAyFyTyPyTyTpAcAnMlYcPvDpGnLcRdTdTwVdQdPfGpPvLlAcAcEdLdEvGcGvPvRpPvTrHnFlArGsVvLlTrVvVvLvKvLvLcQvIsVnRvPgDqReVyFeFdGeEcKqDvYlQsQsLlVlLrInRv...
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
1N2O_1_k12
0
-3.2
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176
P03367
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAaLgLeDdTaGpAdDaDaTwVeIeEeEaMdSdLhPdGaRdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYgDaQqItIwImEaItAnGnHrKiAdItGtTiVyLtVyGyPhTdPpVgNgIyIdGyRpNvLgLcTvQvIrGpAdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
3NDW_3_k12
0
-2.8
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679
P11766
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMcRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RFM_1_k12
0
-2.1
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92446818
Q00511
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][CH3][CH2][CH2][CH3]
CCC[C@@H](C)[C@@H](N)C(=O)O
GdIdDdPvFvTcKpTdSpLlYlEvSvTvLlKvNvQqTlDvLlLlKvVvTlQlSvTlVvEvDvFvRvSvTvNvQqSvFlTqRvAvLlElKvDvIvAlNpLpPdYpQvSlLlIpTdEpEvNsIcIqNvNpVsGqPvIsLqKqYvYsRcHvSvIvNvAfLaNwVkYwLwGaLfNpNqGgKwViLqLiSdQhKpSdApKdMiPtEdLtRdDrDpLpDrIpKvTpKdDcWcYfQvEvAqLvKvTdNqDgIwFdVwTdPdAwYdLqDdTpVpLpKrQaYtVwIiTkYtSkKhAfIhYdKhDvGrKhItIsGtVmLiGiVtDtIhPg...
GIDPFTKTSLYESTLKNQTDLLKVTQSTVEDFRSTNQSFTRALEKDIANLPYQSLITEENIINNVGPILKYYRHSINALNVYLGLNNGKVLLSQKSAKMPELRDDLDIKTKDWYQEALKTNDIFVTPAYLDTVLKQYVITYSKAIYKDGKIIGVLGVDIPSEDLQNLVAKTPGNTFLFDQKNKIFAATNKELLNPSIDHSPVLNAYKLNGDNNFFSYKLNNEERLGACTKVFAYTACITESADIINKPIYKA
6W3P_1_k12
2
-6.4
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71082
P00968
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
MdPaKfRdTdDlIfKaSfIeLeIeLeGaAqGePwIdVdIfGfQfAaClElFlDlYqSlGlAlQlAlClKvAlLvRvEvEvGpYhRqVyIeLyVeNySqNfPlAlTgIpMsTqDqPpEvMsAhDdAfTyYfInEfPfIlHdWlElVqVvRlKlIvIcEvKvEvRlPgDqAeVyLePqTfMrGhGpQlTsAsLvNvCsAvLvEvLcEvRvQvGcVsLcEvEvFsGnVyThMyIfGlAdThAnDqAlIqDqKcAqEqDvRvRvRnFvDcVvAlMcKvKvIvGpLfEaTaAfRdSkGdIkAdHlTdMvEvErAqLvAvVgAcAv...
MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVILVNSNPATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCALELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAHTMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSPTKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITVAPAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEMNPRVSRSSALASKATGFPIA...
1CS0_2_k12
2
-5
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753
P06737
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3I97_2_k12
0
-2.6
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVSAHRTPDRLADYARTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLLSIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQTASVPNSPIT
5CLF_1_k12
0
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s132
P63481
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1MOZ_1_k12
1
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s397
P95629
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5KF7_1_k12
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753
P52564
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SYELTQPPSVSVSPGQTASITCSGDNIGDQYAHWYQQKPGQSPVLVIYQDKNRPSGIPERFSGSNSGNTATLTISGTQAMDEADYYCATYTGFGSLAVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPCSNCPAGTFCDNNRNQICSPCPPNSFSSAGGQRTCDICRQCKGVFRTRKECSSTSNAECDCTPGFHCLGAGCSMCEQDCKQGQELTKKGCKDCCFGTFNDQKRGICRPWT...
6MI2_2_k12
0
-3.5
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8200
P0C7B7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EPSDVFIGLKIDQITGINQKEENFSVVGSLRIDWRQPLLAFEHAPGEPKHRTYTLATFLKLLEEKQIRWPAFTYHNQQGRMDFQNRLISLSEDGTVMYLERFTSTFQAPAFDFRLFPFDNQLFFIHVDSIFPQHLFRFQEMQGFSGLGDQLGEEEWIVTEVNTHLTTHNEFTKGDASRFVLEFHAERHLNYYLMRILIPVLLIITVSWFTFFLQDYTKRIDLAGGNLLLFIAFNFTISSDLPRLGYITLMDAFLVGTFIITALVVLGNVWLRRLENHGKQALARKLDIYAITSYPLAYLLGALTLWLLFFEPSDVFIGLK...
6FL9_1_k12
0
-4.3
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s51
P0C0Y9
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
GdYfTeVeAeVeVeGpAlTpGkApVlGnAvQvMlIlKvMcLvElEvSdTpLdPpIhDpKhIyRaYyLeAySaApRvSqAaGqKdSwLdKdFrKpDpQdDtIhTgIyEhEyTdTdElTpApFqEaGrVgDlIeAyLeFySdAhGeSlSvTsScAqKaYhAqPlYsAnVlKvAnGkVyVqVyVeDyNaTySpYnFcRlQpNpPpDlVePaLaVdVqPcElVqNpAlHvAsLlDvAnHhNqGrIyIhAyCdPaNfClSvTqInQqMvMcVlAlLcErPlVvRcQvKpWfGrLfDqReIkIeVkSeTkYaQdAaVqScGsAqGm...
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
4R4J_3_k12
1
-9.3
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s437
K5BDL0
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4QTF_1_k12
0
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s29
P28720
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1Z8C_1_k12
1
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5997
Q9H244
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4PXZ_2_k12
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442835
O18531
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7E38_1_k12
1
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s48
P9WN67
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MRALVTGAAGFIGSTLVDRLLADGHSVVGLDNFATGRATNLEHLADNSAHVFVEADIVTADLHAILEQHRPEVVFHLAAQIDVRRSVADPQFDAAVNVIGTVRLAEAARQTGVRKIVHTSSGGSIYGTPPEYPTPETAPTDPASPYAAGKVAGEIYLNTFRHLYGLDCSHIAPANVYGPRQDPHGEAGVVAIFAQALLSGKPTRVFGDGTNTRDYVFVDDVVDAFVRVSADVGGGLRFNIGTGKETSDRQLHSAVAAAVGGPDDPEFHPPRLGDLKRSCLDIGLAERVLGWRPQIELADGVRRTVEYFRHK
7YT0_1_k12
1
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s666
Q9K151
[CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][CH0][=CH1][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][NH0][Ring1][N][CH1][=CH1][Ring1][S][=Branch1][C][=OH0][CH1][CH0][Branch1][=N][CH0][Branch1][=Branch2][NH0][Branch1][C][CH3][CH2][CH2][OH0][CH3][=OH0][=CH1][NH...
COCCN(C)C(=O)C1=CNN(C)C1C(=O)NC1=CC2NC(c3ccccc3)=CN2C=C1
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET
5SGP_1_k12
1
-10.2
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444205
P9WPQ5
[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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INITSSASQEGTRLNLICTVWHKKEEAEGFVVFLCKDRSGDCSPETSLKQLRLKRDISSQLMFTISQVTPLHSGTYQCCARSQKSGIRLQGHFFSILFTNYTVTGLKSCKEDEYPVGSECCPKCSPGYRVKEACGELTGTVCEPCPPGTYIAHLNGLSKCLQCQMCDPAMGLRASRNCSRTENAVCGCSPGHFCIVQDCAACR
6NG3_1_k12
0
-3.4
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53301867
P50052
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC(=O)OC[C@H](O)CO
CdSaQdKlPdSdDpKdHdLpDdApIlPlIvLlYlYvIvIlFlVvIlGlFlLvVlNlIvVcVlVlTvLcFcCvCpQpKpGhPdKdKdVlSlSsIvYlIlFnNqLlAsVvAlDlLnLqLlLsAvTcLsPnLvWvAsTvYcYvSnYvRvYqDaWdLpFpGfPfVqMvClKlVvFsGqSlFsLnTqLlNsMlFqAsSnIlFvFsIlTlCvMnSlVvDvRlYlQcScVlIvYpPvFcLqSrQvRdRpNdPpWvQcAsSvYvIvVnPvLvVsWsCvMvAsCnLvSrSsLvPlTsFnYvFqRfDgVfRdTqIqEvYvLsGrVhNtAh...
CSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFRADLEDNWETLNDNLKVIEKA...
5UNG_1_k12
0
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679
P34913
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RC2_3_k12
0
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445184
P0C0Y9
[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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4UO2_6_k12
0
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