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
753
P16426
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdVaGqGfYaTfCcGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIqNvVdVdEdGdNrEiQdFiIfStAwSpKdSkIaVqHpPpSpYqNdSpNvTlLrNdNsDgImMmLmItKtLtKpSdAtAhSdLdNdSsRsVhAdShIfSaLaPdTpSdCaAdSdAfGfTfQkCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A82_2_k12
0
-2.8
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76804
P49841
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C]
NCc1ccc(C(F)(F)F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMF_2_k12
2
-5.8
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753
Q5R833
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NLYFQGMELVFDKDGLSAYLEEVFPQIQGEFSIDALAKGEITMRLNVQERHLRPGGTVSGPSMFALADVSVYALVLAHLGREALAVTTNASLDFMRKPESGRDLLGQARLLKLGRTLAVGDILLFSEGMEAPVARSTMTYSIPP
2QWZ_2_k12
0
-3.1
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8117
P08473
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
DdDqGlIfCdKdSdSpDqClIvKvSlAvAvRvLqIvQqNqMaDdAcTvTdEaPcClTfDaFvFlKnYgAlCgGvGnWvLvKvRvNdVdIaPdElTaSfSqRwYdGaNpFlDvIvLlRlDvEvLlElVvVlLlKcDvVlLqQaEdPdKdTpEpDdIdVvAlVsQvKvAlKnAlLlYlRlSlCqIqNpEqSvAlIqDqSvRcGfGcEvPlLvLvKvLcLqPvDqIlYlGhWqPlVlAlTdEdNpWsEcQvKsYrGvAvSpWdTdApElKqAnIqAlQsLcNcSqKqYfGvKaKhVpLqIkNdLwFfVwGdTaDdDqKaNhSl...
DDGICKSSDCIKSAARLIQNMDATTEPCTDFFKYACGGWLKRNVIPETSSRYGNFDILRDELEVVLKDVLQEPKTEDIVAVQKAKALYRSCINESAIDSRGGEPLLKLLPDIYGWPVATENWEQKYGASWTAEKAIAQLNSKYGKKVLINLFVGTDDKNSVNHVIHIDQPRLGLPSRDYYECTGIYKEACTAYVDFMISVARLIRQEERLPIDENQLALEMNKVMELEKEIANATAKPEDRNDPMLLYNKMTLAQIQNNFSLEINGKPFSWLNFTNEIMSTVNISITNEEDVVVYAPEYLTKLKPILTKYSARDLQNLMS...
6SUK_3_k12
0
-3.4
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7264
Q05603
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][H]
Cc1ccc(O)c(N)c1
LdHvAvLlLlRvDlIqPdAfPfDaAvEvAlMlAvRvTlQqQvHlIlDqGfLfLpKdPhPgGcSpLvGpRpLlEsTvLlAfVsQlLqAlGrMqPvGlLvNpGnTgPqQdVfGwEaKeAeVeLeVeMeCeAaDeHaGqVqWvDvElGvVlAfVpSdPdKqIcVvTsAvIvQvAlAlNvMvTqRvGlTpTdGlVqCsVvLlAlAvQvAlGrAhKyVyHaVyIaDyVqGaIdDqAdEpPdIhPpGpVhVhNyMnRhVpAyRnGhCfGyNnIlAlVqGwPwArMaSdRlLvQsAlEvAvLlLlLvEvVlSlRvYvTqClDvLvAs...
LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAAL...
1L4M_2_k12
2
-5.2
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135509109
Q6WZB0
[CH2][Branch1][P][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H]
NC(=[NH2+])NCCCC[C@H](N)C(=O)O
VdRdPqWaSaEeFdReLdTdPpAvElAlAvAqAlAlAvLlAlAvRvCvAvQvRvYdDvEaTcDqGdPpEvFnLlLvDcAlPlVvIsAlHvEsLrPdRvRvLlRlTvFcMlAvRvArRvLpDdAqWgPhHqAkLyVkVyRdGdNrPdVaDdDdAvAlLlGfSfTqPdVqHaWfRlTpArRcTdPpGsScRgPsLvSlFsLsLqMsLnYsAlGsLsLvGfDrVfFfGaWaAcTqQaQaDnGgRdVqVwTtDkVqLdPaIhKpGpGqEqHpTfLqVdSrSnShSfRqQdEwLnGfWwHfTqEaDqAlFlSdPpYpRfAfDqYw...
VRPWSEFRLTPAEAAAAAALAARCAQRYDETDGPEFLLDAPVIAHELPRRLRTFMARARLDAWPHALVVRGNPVDDAALGSTPVHWRTARTPGSRPLSFLLMLYAGLLGDVFGWATQQDGRVVTDVLPIKGGEHTLVSSSSRQELGWHTEDAFSPYRADYVGLLSLRNPDGVATTLAGVPLDDLDERTLDVLFQERFLIRPDDSHLQVNNSTAQQGRVEFEGIAQAADRPEPVAILTGHRAAPHLRVDGDFSAPAEGDEEAAAALGTLRKLIDASLYELVLDQGDVAFIDNRRAVHGRRAFQPRYDGRDRWLKRINITRD...
6DAX_1_k12
2
-7
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6DVV_1_k12
1
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31275
P43235
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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2GNV_1_k12
0
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90655273
657265
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OS(O)(O)CCN1CCOCC1
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MAPVLGYWKIRGLAQPIRLLLEYVGDSYEEHSYGRCDGEKWQNDKHNLGLELPNLPYYKDGNFSLTQSLAILRYIADKHNMIGNTPVERAKISMIEGGLVDLRAGVSRIAYQETFEQLKVPYLQQLPSTLRMWSQFLGNNSYLHGSTPTHLDFMFYEALDVIRYLDPTSVEAFPNLMQFIHRIEALPNIKAFMESDRFIKWPLNGWSAYFGGGDAPP
4L5L_1_k12
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s33
Q9I4X3
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C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](N1C=C(C3=CCNC=C3)NN1)C2
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4WV9_1_k12
1
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439709
P03366
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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5TXO_2_k12
2
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s500
P46118
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8JU9_1_k12
2
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69190
A0A516RTC5
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6SZN_1_k12
1
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753
P19582
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7B2G_1_k12
0
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8117
P05979
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLYIFDLGNVIVDIDFNRVLGAWSDLTRIPLASLKKSFHMGEAFHQHERGEISDEAFAEALCHEMALPLSYEQFSHGWQAVFVALRPEVIAIMHKLREQGHRVVVLSNTNRLHTTFWPEEYPEIRDAADHIYLSQDLGMRKPEARIYQHVLQAEGFSPSDTVFFDDNADNIEGANQLGITSILVKDKTTIPDYFAKVLC
8PNE_2_k12
0
-3.7
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679
O60885
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEJ_1_k12
0
-2.1
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77620522
Q9L0T8
[OH0][Branch1][=C][C@H1][Branch1][C][CH3][CH2][OH0][C@H1][Branch1][C][CH3][CH2][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O
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4LUH_5_k12
0
-4.7
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753
Q5RB23
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JG9_1_k12
0
-3.2
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s36
Q96WQ8
[ClH0][CH0][=CH1][CH1][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][#Branch1][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch2][SH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][#Branch1][H]
Cc1cccc(NC2C=C(Cl)NC(SCC(=O)O)N2)c1C
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KSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRD
4BCR_2_k12
1
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6H12_2_k12
0
-2.5
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OLV_2_k12
0
-3.5
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753
B9JPK6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9B2I_3_k12
0
-3.5
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444791
P43235
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O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3H7D_2_k12
0
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53301867
P31800
[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
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ILFSSILFSIATFFSRILGLFRDVLFAKYFGVSYELDAYFIAIMFPFFLRKVFGEGAMSSAFVPLYSEKSGEEKDKFLSSVINGFSLIILALVILSYFFPELIINLFGAGSSHETKILAKKLLLITSPSIYFIFLWAISYSILNTNNKFFWPALTPSISNITIIIGTFLSTKYGIISPTIGFLIGSILMFFSIIKSIIKHKYYFTIKHFPHFLKLFFPTFMTMVVSQINTVVDMNVVSFYDKGSISYLQYASRFYLLPYGLFAVSVSTVVLSKISNDRKNFNYHLNDALKTTLFFTIPSMVGLIFLSTPIIRFFYEHGAF...
6NC7_1_k12
0
-4.1
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s680
P0ACP4
[CH0][Branch2][Ring1][S][NH0][Branch1][C][H][CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][Ring1][#C][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][O][CH0][=Branch1][C][=OH0][N...
COc1cccc(C2=CC(Nc3cc(O)cc(O)c3C(=O)n3cc4ccccc4c3)N(C)N2)c1
EdTcFqGvFcQqAqEvIlSlQqLvLlDlLvIvIlNlTvFpYdSvNpKlElIcFlLvRlElLvIvSvNvSlSlDvAqLqDvKvIlRvYvAvAcLvTpDpPvScQqLcDvSlEpKvDaLfYaIwReIwIePfNdKvEvEqGqTkLiTkIiRwDtTqGgIqGwMdTaKpAvDrLvVvNvNlLvGvTqIcAvKvSwGlTvKvAvFlMvEvAcLvSvSvGvApDdIdSpMhIsGcQvFsGsVcGsFnYsSsSlYsLsVfAaEqKkVkQkVkTwTfKdHhNpDvDhEaQiYwIiWwEiSgAgArGsGdTgFtTdItTdEgDdTpEd...
ETFGFQAEISQLLDLIINTFYSNKEIFLRELISNSSDALDKIRYAALTDPSQLDSEKDLYIRIIPNKEEGTLTIRDTGIGMTKADLVNNLGTIAKSGTKAFMEALSSGADISMIGQFGVGFYSSYLVAEKVQVTTKHNDDEQYIWESAAGGTFTITEDTEGPRLGRGTSMKLFIKEDLKEYLEEKRIREIVKKHSEFISYPIQLVVTKET
7K9W_1_k12
1
-12.2
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3776
P00800
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3TLI_1_k12
0
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447315
Q79FW0
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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2HUB_3_k12
0
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448332
Q51658
[C@@][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH0][Branch1][Ring2][CH2][SH0][H][=CH1][Ring1][=C]
CC1(C)C=C(CS)C(C)(C)N1O
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAACRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNLMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAACRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTG...
6PGZ_1_k12
2
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753
P03366
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQG...
7LRY_1_k12
0
-3.4
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449488
P14762
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
C1CNCN1
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7ZZL_2_k12
0
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s729
Q92974
[CH3][CH1][CH1][=CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][OH0][NH0][Ring1][#Branch2][H]
CC(=O)NC1=CC(C)NO1
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7G9E_3_k12
0
-3.9
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31291
Q6K638
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Q07817
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9D1Y_1_k12
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8117
Q8A5T1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5VE4_1_k12
0
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447053
P03369
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1MHL_3_k12
0
-4.1
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s535
Q9RUE8
[CH1][Branch2][Ring1][#Branch2][NH0][CH2][CH2][CH2][C@H1][Branch1][S][CH2][CH1][OH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Ring1][#Branch1][H][CH2][Ring1][#C][CH0][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][NH0][Branch1][C][H...
CC1NOC(C[C@H]2CCCN(C3NCNc4[nH]c5cc(F)ccc5c43)C2)N1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SQ2_1_k12
1
-9.6
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8172
Q04830
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
GdMpAdQaRaSeIeLeVeGeQeIeWaHeEaGaHfSaFqNfPpIdLaTdReEpKvDqFkLdFkLdRwGwEcAvVqLvEvEvAlRcAvSdSqTaAlLsSvGlIqVsKvTlAcEvAvLvGrYhRhCyVtPySqImSyAiRhAgRfPyGaGhAaIhEeQvKvVvFlDvNvIsVlDvEsFnVqQvAsAlRqMpQdDdFhDqAaIyCeLyDeLyHaGqArThLhAhEpHpTdLrDrTsEvGlYvLsLlSvRsLsRcEvVrVvGpNqDpIhMaIySfLyAeLyDaLlHqAhYpLdTdPpQsMvVvEfQrAhTlIyIyTeSyFaRlTf...
GMAQRSILVGQIWHEGHSFNPILTREKDFLFLRGEAVLEEARASSTALSGIVKTAEALGYRCVPSISARARPGGAIEQKVFDNIVDEFVQAARMQDFDAICLDLHGATLAEHTLDTEGYLLSRLREVVGNDIMISLALDLHAYLTPQMVEQATIITSFRTTPHADIEETGVRAMTLLDSLSNETRPPRAIYSLIPFLTRGNDETWSGPLAEIGAAADRWRARSDVVDLSIFNVHPFLDVPGYGQVVLAYDNGSGAAIDACRDLSDMLWKARDEFQEQLMSVDKALEIARTSRQLLALGDQGDRVMGAGPGDSPEIARVAL...
3IUU_1_k12
0
-3
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5231521
B8G5D6
[CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][N]
NC(=O)C1=CC=CNC1
MdAfLqLqFqTpPwLdEaLfGqGaLdRiLfKrNgRqLeAeMaSdPeMdCwQpYlSaAaTaLlEvGqEaVaTdDvWvHlLlLcHqYlPlTlRlAlLlGlGfVgGrLaIyLeVyEhAaTaAeVlEdPsLqGqRaIlSePsYsDhLhGhIqWvSdEpDvHnLlPvGrLlKlEvLsAqRvRsIsRvEvAsGpAhVqPyGaIyQeLyAtHgAqGaRqKnAgGaTfAhRdPpWvEvGpGrKaPhLpGdWdRqVgVaGaPqSdPqIdPhFlDdEpGrYtPgVrPhEhPhLaDdEpAvGrMlEvRvIvLlQvAsFlVlEsGsAlRlRs...
MALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGGVGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQLAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERILQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLENRMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKELGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTPEQAETLLQAGSADLVLLGRV...
8UAT_2_k12
0
-4.7
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s663
Q9U325
[CH2][Branch2][Ring1][Branch1][CH2][CH1][=CH1][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][CH2][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][=OH0]
Nc1ccccc1NC(=O)CCCC=CCC(=O)Nc1ccccc1
GdRvKdKdIdQdIpTdRdIdMpDdEpRvNvRvQvVvTvFcTvKvRvKvFvGvLvMqKvKvAvYvEvLcScVvLvCvDvCdEwIdAkLdIwIdFqNpSpSvNrKdLiFdQiYdAtSpTdDpMpDvKvVvLvLvKvYvTvAvYdGdRvKdKdIdQdIpTdRdIdMpDdEpRvNvRvQvVvTvFcTvKvRvKvFvGvLvMlKvKvAvYvEvLcScVvLvCpDvCdEwIdAkLdIwIdFqNpSpSvNrKdLiFdQiYdAtSpTdDpMnDvKvVvLvLvKvYvTvAvYd
GRKKIQITRIMDERNRQVTFTKRKFGLMKKAYELSVLCDCEIALIIFNSSNKLFQYASTDMDKVLLKYTAYGRKKIQITRIMDERNRQVTFTKRKFGLMKKAYELSVLCDCEIALIIFNSSNKLFQYASTDMDKVLLKYTAY
3MU6_1_k12
2
-6
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753
P42330
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QVQLVQSGAEVKKPGASVKVSCKASGYTFTGYVMHWVRQAPGQGLEWMGFINPYNDDIQSNERFRGRVTMTRDTSISTAYMELSRLRSDDTAVYYCARGAGYNFDGAYRFFDFWGQGTMVTVSSASTKGPSVFPLAPSSKSAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
7AMP_1_k12
0
-3.8
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8200
Q9Y697
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SSLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDV...
6WI2_4_k12
0
-3.2
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s438
A4IKE7
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4LYA_1_k12
1
-8.7
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6054
P00760
[CH1][=CH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
OCCc1ccccc1
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3X3X_2_k12
2
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8019
P08311
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
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5UA2_1_k12
0
-2.6
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s622
Q16539
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][P][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Ring2][Ring1][O][H]
CN(C)C1=CC(C2=CCNC=C2)=C(c2cccc3ccccc23)NN1
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4F9Y_2_k12
1
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446404
P29274
[C@@H1][Branch1][#Branch2][SH0][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]
CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2YDO_1_k12
0
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679
P31224
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RYV_2_k12
0
-2.4
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13352663
P56817
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O=C(O)c1ccccc1Nc1cccc(Nc2ccccc2C(=O)O)c1C(=O)O
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4M0R_1_k12
1
-8.9
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6327
Q91MA7
[ClH0][CH3]
CCl
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SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIISMLTKELYFYHLHDEVD
5IBC_2_k12
0
-1.2
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8117
Q47CX0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7OUY_3_k12
0
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s15
Q5R8B0
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CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2n1C=CCN2
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6V16_1_k12
1
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s424
P26515
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CO[C@H]1[C@H](O)[C@@H](O)CO[C@@H]1C(=O)O
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7DFO_2_k12
2
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445184
P29473
[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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6S5A_3_k12
0
-3
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753
P02699
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEIL...
5EGR_1_k12
0
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753
Q5J1R4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ADAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVRAGEPCVVHFASANRDEEV...
6ZI3_2_k12
0
-3.5
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P00805
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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HLPNITILATGGTIAGGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTTTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTTTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY
6NX7_2_k12
0
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s128
Q9ZMY2
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4TLZ_2_k12
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176
P42829
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7K73_3_k12
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s946
P29476
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6NGT_2_k12
1
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5255509
P06873
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6TXG_2_k12
0
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222865
B8XX90
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C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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3NHX_1_k12
1
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57031297
O14684
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CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5TL9_6_k12
0
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s1043
P15925
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NC(=O)c1ccc(N2C[C@H]3CNC4=C([C@@H](O)NC(N)N4)N3C2)cc1
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1JBW_1_k12
1
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753
F8WCM5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFT
2WS6_2_k12
0
-3.2
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[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0]
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753
P00533
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNWTVDIPIDPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPNMTPELAVEYVER...
2YPQ_2_k12
0
-3.9
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15600
Q8N1Q1
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2H_3_k12
0
-3.5
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81462
P16213
[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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6ZT7_4_k12
0
-4
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s675
Q5RC56
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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ANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPFFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYEANCERTFIAIKPDGVQRGLVGEIIKRFEQKGFRLVGLKFMQASEDLLKEHYVDLKDRPFFAGLVKYMHSGPVVAMVWEGLNVVKTGRVMLGETNPADSKPGTIRGDFCIQVGRNIIHGSDSVESAEKEIGLWFHPEELVDYTSCAQNWIYE
2HVD_1_k12
1
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444205
Q7XYS9
[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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2Z7X_4_k12
0
-3.7
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444959
P06971
[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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ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSKQCAALAPADKG...
1QFG_2_k12
0
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s78
Q7Z2E3
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1
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1110
Q6DPI6
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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4G7V_2_k12
0
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s430
P30405
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1UW5_1_k12
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s695
O31633
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5KTC_1_k12
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3776
P00791
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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6TLI_1_k12
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s600
P45954
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][S][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][SH0]...
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSS
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TFTDEEMMIKSSVKKFAQEQIAPLVSTMDENSKMEKSVIQGLFQQGLMGIEVDPEYGGTGASFLSTVLVIEELAKVDASVAVFCEIQNTLINTLIRKHGTEEQKATYLPQLTTEKVGSFCLSEAGAGSDSFALKTRADKEGDYYVLNGSKMWISSAEHAGLFLVMANVDPTIGYKGITSFLVDRDTPGLHIGKPENKLGLRASSTCPLTFENVKVPEANILGQIGHGYKYAIGSLNEGRIGIAAQMLGLAQGCFDYTIPYIKERIQFGKRLFDFQGLQHQVAHVATQLEAARLLTYNAARLLEAGKPFIKEASMAKYYAS...
2JIF_2_k12
1
-9
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174
Q9MAA7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4D01_1_k12
0
-2.7
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s232
P04818
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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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9LDT_1_k12
1
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P0DB89
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Q9Y3D8
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2ISF_1_k12
1
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446996
I1C083
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2ZQN_2_k12
0
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8200
P25054
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6JU0_4_k12
0
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174
Q5R5H1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7Q00_1_k12
0
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5288845
P96801
[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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DATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN
6NY0_1_k12
0
-2.7
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356
P09386
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6V3I_3_k12
0
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8117
B1JQJ4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4DU6_4_k12
0
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3015783
P0DTC1
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5E9O_1_k12
0
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s864
Q6P9V9
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5W8E_1_k12
1
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s615
P30566
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2VD6_3_k12
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4AFE_1_k12
0
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21138
P52700
[OH0][Branch1][P][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3]
CC(C)NC[C@@H](O)COc1cccc2ccccc12
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1H46_2_k12
1
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s296
Q9LTR9
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5AG6_1_k12
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174
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6W8H_3_k12
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130710399
Q4WW81
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5ZOL_1_k12
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s227
P53570
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3CLS_2_k12
1
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753
P02211
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HSX_2_k12
0
-3.1
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8209
P0AEX9
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCO
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1OPJ_2_k12
2
-5.8
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753
P11759
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAIPAFHPGELNVYSAPGDVADVSRALRLTGRRV...
3IMC_1_k12
0
-4.5
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