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
7112
P11309
[CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][S]
Oc1ccc(-c2ccc(O)cc2)cc1
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MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNI
3ZV6_1_k12
1
-7.1
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284
Q32ZE1
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4MYX_3_k12
0
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3S76_1_k12
0
-1.9
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174
P33334
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdDfLqFqTpPwVdQqLqGlAnLdTiLfArNgRqVaLeMaAdPeLaTfRqTlRaAaDdAqDvHqVaPaTdDpLlMlVlElHlYlAlQlRqAqSnAhGsLeIyIeAyEhAeTaMeAlMdEpGqNqSdAlFaWrRrEhPhGhIlYqSdEpArQnVlSqGrWlKlRsVnTlDvAsVsHvAvKvGpGgKaIyFaLyQaIyWfHgGqGaRqAsCrHaPcLvLsNrGvGnRdVaPgVeAaPqSaAqMdAfIqTdNpDaEfVgHvTnGvKtKdAgYgThVgPhRdEhLdAdDpEvEpIlPvAvIvIlEvGsFlKlVsAsAlElNsAr...
ADLFTPVQLGALTLANRVLMAPLTRTRADADHVPTDLMVEHYAQRASAGLIIAEATMAMEGNSAFWREPGIYSEAQVSGWKRVTDAVHAKGGKIFLQIWHGGRACHPLLNGGRVPVAPSAMAITNDEVHTGKKAYTVPRELADEEIPAIIEGFKVAAENAKRAGFDGVEVHGANGYLLDEFLRDGANHRKGPYGGPIENRARLLLDVLDVVTQVWGSDCVGVRLSPLNSFNSMKDSDPIALVTWLAKRLNDFDLAYLHLMRADFLGEQQADVVTPVREHYRGHLMLNMGYTGVEANTVIASGQADSIAFGVPFLANPDLP...
8E5I_2_k12
0
-2.4
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s649
B0ZB57
[NH0][Branch1][Ring2][CH2][CH1][=CH2][C@@H1][Branch1][O][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][C][=SH0]
C=CCN1C(=S)NN[C@@H]1OCc1ccccc1
HdMqCqDvAlFpVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVqGdFdAvTlRsKvVvAvGvMpAkKtPwNiMwIhIwSdVdNdGpDqVkIiTkIiKwSiEdSiTpFqKdNtTaEiIdSiFdIgLaGpQdEwFdDwEgVqTdAsDsDgRdKtVwKiSwThIwThLqDdGpGqVkLiVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKwLiVwViEwCiVdMgKpGpVdTiSmTiRiViYiEhRhAd
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FYK_2_k12
2
-6.6
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753
O87605
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdLaDeLlGlAvLvGpQqDvFcAqAlDpPvYqPvTvYqAvRvLvRvAvEvGhPqAkHdRwVyRaTaPnEqGgDdEiVfWmLeVgVfGaYqDvRrAlRqAcVvLlAaDpPvRlFwSaKlDaWlRvNqSaTpTdPdLdTdEdAlEvAvAlLaNqHqNeMlLsEsShDdPpPpRsHnTvRlLrRcKvLvVcAlRvEcFqTpMlRvRnVlEvLvLcRqPvRvVlQlEvIvVlDvGvLlVvDvAvMqLvAvApPpDqGqRkAdDwLcMlEvSrLpAlWqPpLrPlIlTvVvIlScEvLqLqGvVpPdEpPpDcRsAvAlFvRvVv...
VLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPH...
4B7D_1_k12
0
-3.2
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444305
Q9UGP5
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7M45_1_k12
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90655273
P29894
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4FA1_1_k12
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273367
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8189
A9N5T3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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7QMX_3_k12
0
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439709
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4272
P29401
[CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][#C][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2
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7WKZ_2_k12
1
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s703
P50094
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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5TC3_4_k12
1
-9.2
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176
C3LWT7
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13148255
Q6V1X1
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440552
A4Q8F7
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2IXB_3_k12
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s94
P9WNY5
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5Y8O_4_k12
1
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174
P25081
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZT4_1_k12
0
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s609
Q9Y663
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Cc1cc2c(cc1C)NC([C@H](CNC(=O)c1c(Cl)cc(N3CNNC3)cc1Cl)c1ccccc1)N2
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4ZAE_2_k12
1
-10.7
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753
O26232
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdNdTvRvVcIvEvLpFvDvEvFvTvDvLvIvRvDvFvIcVvRvHvEvIqTdTdPvEnYvEvTvIvMvQvYlMvIvSqVcGvEvAvGvEnWpPqLqWqLcDlAlFeFpEqTlTvVvDvScVvSvYpGpKdGdNdWfTdSdSaAfIgQpGgPdFqFdKdEpGdAaPaLaLaTdGpKvPaAaTeLfPdMaRdAdDcEqPdGaDfRkMeRkFeTkGeSfVeRaDaTpSvGrTqPgIqTqGqAkVkIkDkVkWaHaSaTgNcDvGaNdYgSqFvFgSdPpApLhPhDvQdYrLgLrRiGyRiVyVtPaAdEnDnGgSmIhEmFy...
ANTRVIELFDEFTDLIRDFIVRHEITTPEYETIMQYMISVGEAGEWPLWLDAFFETTVDSVSYGKGNWTSSAIQGPFFKEGAPLLTGKPATLPMRADEPGDRMRFTGSVRDTSGTPITGAVIDVWHSTNDGNYSFFSPALPDQYLLRGRVVPAEDGSIEFHSIRPVPYEIPKAGPTGQLMNSYLGRHSWRPAHIHIRITADGYRPLITQLYFEGDPYLDSDSCSAVKSELVLPVNKIDIDGETWQLVDFNFILQHN
3O5U_1_k12
0
-2.6
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753
O80992
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
CdIfPwLaWkGaTkVdSwIfQfGfNqRdSpEdMgEqDkAdFwAaVwSdPfHqFpLdKqLpPdIcKlMaLpMcHsLwTrGkHiFkFiGkViYkDaGkHdGpGdHrKqVaAnDvYlCcRrDvRpLqHvFvAlLlAvEvElIrEvRvIcKvDvEpLdCdRyQqVvQpWvDlKvVsFvTqSsCsFlLvTqVsDlGcEqIlEvGqKnIhGfRdApVcDvKtVgLrEdAhVrAdSdEqTqVmGwSiTwAmVwVmAwLmVdCtSlSwHkIiVkViSwNtCwGaDaSwRwAkVwLwFcRfGqKqEdAiMhPtLqSaVdDhHfKfPcDp...
CIPLWGTVSIQGNRSEMEDAFAVSPHFLKLPIKMLMHLTGHFFGVYDGHGGHKVADYCRDRLHFALAEEIERIKDELCRQVQWDKVFTSCFLTVDGEIEGKIGRAVDKVLEAVASETVGSTAVVALVCSSHIVVSNCGDSRAVLFRGKEAMPLSVDHKPDREDEYARIENAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSREDECLILASDGLWDVMNNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSMLALQKGSKDNISIIVIDLKAQR
4LA7_1_k12
0
-2.8
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753
Q9WMX2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdRfTkLwWwTlTfPpDdTwSfPfNfCfKdMqSpTdEaKsDqSkKdLwTgLwTmLwTgKqCdGdSqQkVtLkGiNkViSkLmLfAgVnTdGdEqYqHqQfMdTaAqTpTdKaKqDkVtKkIfSkLfLfFaDaEpNqGrIqLtLdPcSpSgSrLgShKqDpYfWgNaYpRdSdDpDrSgIhVdSpQdKrYdNhNgAdVqPsFrMaPfNdLcTvAqYaPpKePdSdApQpNdApKdNnYdSpRsTqKkIdIwSdNwVwYaLwGvApLdTpYpQrPtVwIiIwTiIwAgFwNnQhEdTcEpNpGnCgApYiSmIiTmFiTmFt...
RRTLWTTPDTSPNCKMSTEKDSKLTLTLTKCGSQVLGNVSLLAVTGEYHQMTATTKKDVKISLLFDENGILLPSSSLSKDYWNYRSDDSIVSQKYNNAVPFMPNLTAYPKPSAQNAKNYSRTKIISNVYLGALTYQPVIITIAFNQETENGCAYSITFTFTWQKDYSAQQFDVTSFTFSYLTQE
6FJP_1_k12
0
-3.2
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444655
P0AFL3
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6B6N_2_k12
2
-5.8
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s325
P0DOX5
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PY8_1_k12
0
-4.2
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92974145
Q9L9F5
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Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
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MRVLFASLGTHGHTYPLLPLATAARAAGHEVTFATGEGFAGTLRKLGFEPVATGMPVFDGFLAALRIRFDTDSPEGLTPEQLSELPQIVFGRVIPQRVFDELQPVIERLRPDLVVQEISNYGAGLAALKAGIPTICHGVGRDTPDDLTRSIEEEVRGLAQRLGLDLPPGRIDGFGNPFIDIFPPSLQEPEFRARPRRHELRPVPFAEQGDLPAWLSSRDTARPLVYLTLGTSSGGTVEVLRAAIDGLAGLDADVLVASGPSLDVSGLGEVPANVRLESWVPQAALLPHVDLVVHHGGSGTTLGALGAGVPQLSFPWAGDS...
3OTH_1_k12
1
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444959
P31224
[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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7OUK_7_k12
0
-4.6
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176
Q9U419
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RD3_1_k12
0
-2.5
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8117
Q9RME2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2BI2_3_k12
0
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s29
P04439
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2B37_1_k12
1
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8172
P84025
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GPAVKRLLGWKQGDEEEKWCEKAVKSLVKKLKKTGQLDELEKAITTQNVNTKCITIPRSLDGRLQVSHRKGLPHVIYCRLWRWPDLHSHHELRAMELCEFAFNMKKDEVCVNPYHYQRV
6ZMN_2_k12
0
-2.5
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8117
G2Q1N4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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WSYSQTLSANIQVNALQRYQEMIGGGCSGAFGWACQQFPTTGLTPENQEEVTKILFDENIGGLSIVRNDIGSSPGSTILPTCPATPAGPFNYQWDGSDSCQFNLTKTALKYNPELYVYANAWSAPGCMKTVGTENDGGQICGVRGTNCTYDWRQAYADYLVQYVKFYQAEGIDISLLGAWNEPDFNPVTYESMESDGFQAKDFLEILYPTVKKAFPNLDVSCCDATGARQERNILYEVQQAGGEHFFDVATWHNYQSSPERPFNVVGKPNIMTEWADGSGPWNTTWDVSGQLAEGLQWALYMHNAFTNSDTSGYNHWWCA...
8IDP_6_k12
0
-3.6
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174
P9WMN1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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REEEPRLSYMIARVDRIISKYLTEHLSALEISLPQFTALSVLAAKPNLSNAKLAERSFIKPQSANKILQDLLANGWIEKAPDPTHGRRILVTVTPSGLDKLNQCNQVVQQLEAQMLQGVDINLAFLIRNNLELMVKNLSREEEPRLSYMIARVDRIISKYLTEHLSALEISLPQFTALSVLAAKPNLSNAKLAERSFIKPQSANKILQDLLANGWIEKRILVTVTPSGLDKLNQCNQVVQQLEAQMLQGVDINLAFLIRNNLELMVKNLSTFS
4RGX_1_k12
0
-3.4
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s188
P0A444
[CH0][Branch2][Ring1][O][OH0][CH0][=CH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#C][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Bran...
COC1=CC2=C(Oc3ccc(C4=CNC(Cc5ccccc5)N(C)C4=O)cc3F)C=CNC2C=C1OC
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3EFJ_1_k12
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753
P06009
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311
P79800
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6GPJ_3_k12
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90655273
P07062
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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2ZLY_2_k12
0
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s588
P79800
[NH0][Branch1][C][H][NH0][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][#Branch2][CH1][CH0][=Branch1][Branch2][=CH0][Ring2][Ring1][C][CH2][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][C][CH3][N...
CC1NC(=O)C2=C(CO)NN([C@@H](C)c3ccc(C(F)(F)F)cc3)C2N1
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SLYKKAGFYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNRE...
6CYD_2_k12
1
-10.8
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447315
P0DTC1
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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3O4U_2_k12
2
-5.4
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Q9CA40
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3QWB_1_k12
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G2QG48
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1I9S_1_k12
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753
Q9ERK0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FQR_1_k12
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448032
Q5RFJ2
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CCOCCOCCOCCOCCOCCOCCOCCO
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6BQT_7_k12
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s533
P83003
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][CH2][CH3][CH2][CH2][CH2][OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH1][=CH1][CH2][OH0][H]
CCC1NC(N)NC(N)=C1OCCCOC1NC=CC=C1C=CCO
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5SCZ_3_k12
1
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5REY_1_k12
0
-2.1
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241
Q9H9S5
[CH1][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccccc1
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TTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYKNL
4I7J_2_k12
2
-5.7
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s741
Q02127
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CC1=C(C(=O)Nc2ccc3ccccc3c2)SC(C)N1
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4JTT_4_k12
1
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s462
Q3HVN1
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5ZK5_1_k12
2
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222656
P55859
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5IKM_3_k12
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82313
Q9NJU9
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3LEG_3_k12
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8200
Q1LW01
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OCCOCCOCCOCCO
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3MXO_2_k12
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s634
Q6DPI6
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH0][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Bra...
CC(=O)NC1=C([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C=C1NC(N)=[NH2+]
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
3TI5_2_k12
1
-7.9
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s587
Q7K4Y6
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H]
NCCCCCCCNC(N)=[NH2+]
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1RQD_2_k12
0
-3.8
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5ON0_1_k12
0
-2.7
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753
P02699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6FV2_2_k12
0
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284
Q01109
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7AUY_2_k12
0
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s653
P30376
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5X6J_1_k12
1
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753
P0DTC1
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OCC(O)CO
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3HE0_1_k12
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s903
P47929
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CC(C)C1NN2C=CC=CC2=C1C(=O)[C@@H](C)N
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4GRR_1_k12
2
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24229803
E5KIC0
[CH1][=CH1][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH0][=CH0][Ring1][O][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][Ring1][#Branch1]
CC1(C)Cc2cccc(C(N)=O)c2O1
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ELPEDPRWELPRDRLVLGKPLGEFGQVVLAEAIGLDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
5UQ0_1_k12
2
-6.6
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753
Q07343
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDT...
3O56_1_k12
0
-3.3
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s733
Q68T42
[OH0][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][C][H]
C[C@@H](N)[C@H]1N[C@@H](Cc2ccccc2)NO1
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7GOG_2_k12
0
-4.5
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172014807
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2Y5N_2_k12
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445395
Q9I1L9
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KNEHTTLLVIGGGPGGYVAAIRAGQLGIPTVLVERDRLGGTCLNIGCIPSKALIHVADAFEQACGHAGEGALGIRVRAPEIDIAKSVAWKDGIVDRLTRGVGALLKKSGVRVLHGEARVIDGKTVEVVSAGHAVRIGCEHLLLATGSEPVELPSMPFGGHVVSSTDALSPATLPKRLVVVGAGYIGLELGIVYRKLGVDVSVVEAAERVLPAYDAELVRPVADSLARLGVRLWLGHKVLGLDKHGAVRVQAADGAEQTLPADRVLVAVGRRPRVDGFGLETLMLDRNGRALRIDDTCRTSMRNVWAIGDVAGEPMLAHRA...
6CMZ_4_k12
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1031
Q6YMS4
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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3CL1_2_k12
0
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s665
P55245
[NH0][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][NH0][Branch1][C][H][CH1][=CH1][SH0][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch2][Ring1][S][CH1][=CH1][CH0][Branch2][Rin...
CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](C(=O)N[C@@H]3NC=CS3)c3cc(F)ccc3O)C4)cc2)CC1
NdQlAvLlLaRaIeLdKeEpTvEfFkKdKfIdKaVwLdGaSdGdAdFfGfTtVkYgKwGmLwWgIhPpEpGpEdKdVdKtIhPtVkAiIkKtEwLgRpEaAfTdSdPpKvAvNvKvEvIvLvDvEqAlYvVvMqAsSpVdDdNdPqHaVaCwRgLfLhGyIwCyLrTdSsTtViQmLtIiMgQhLdMqPvFcGaCfLqLlDvYvVlRlEvHcKvDvNfIdGaSlQlYlLlLlNlWvClVlQsIvAlKvGqMlNvYsLcEvDvRvRqLfVfHfRqDdLdAaArRnNqVwLgVpKlTdPsQnHgViKhIgTdDnFgGrLpAc...
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
7JXQ_1_k12
1
-14.1
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445184
P21401
[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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DPGCSELIQASSRITTCSTEGVNTKCRLSGTALIRAGSVGAEACLMLKGVKEDQTKFLKIKTVSSELSCREGQSYWTGSFSPKCLSSRRCHLVGECHVNRCLSWRDNETSAEFSFVGESTTMRENKCFEQCGGWGCGCFNVNPSCLFVHTYLQSVRKEALRVFNCIDWVHKLTLEITDFDGSVSTIDLGASSSRFTNWGSVSLSLDAEGISGSNSFSFIESPGKGYAIVDEPFSEIPRQGFLGEIRCNSESSVLSAHESCLRAPNLISYKPMIDQLECTTNLIDPFVVFERGSLPQTRNDKTFAASKGNRGVQAFSKGSV...
4HJ1_1_k12
0
-3.7
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s674
Q28943
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][CH0][=CH1][OH0][NH0][Branch1][C][H][CH1][Ring1][=Branch1][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
CC1NC=C(COP(=O)(O)O)C(CNC2=CONC2O)=C1O
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VQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEALDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTVAEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVMWANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLSFSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMGEAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLVSVRGIEGEAMLWDLNRSNIA...
7CEU_2_k12
2
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Q9Y233
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8BGT_1_k12
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445184
P84751
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7NKS_4_k12
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447315
P23458
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2G81_3_k12
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76804
P11838
[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...
7QM7_3_k12
2
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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PTTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYKNLTTENLYFQGSMNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINHVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAK...
4I7Q_3_k12
0
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s511
P21175
[NH0][Branch2][Ring2][Ring1][C@@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][SH0][Ring2][Ring1][C][CH2][CH2][C@@H1][Branch2][Ring2][Ring2][OH0][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][B...
O=C(Cc1ccccc1)NC1NN[C@@H](N2CC[C@@H](OC3NN[C@@H](NC(=O)Cc4ccccc4)S3)C2)S1
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PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTADGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNT...
6UMC_1_k12
2
-6.8
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8914
P04191
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCCO
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QVQLQQPGAELVKPGASVKLSCKASGYTFTSDWIHWVKQRPGHGLEWIGEIIPSYGRANYNEKIQKKATLTADKSSSTAFMQLSSLTSEDSAVYYCARERGDGYFAVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSSWPSETVTCNVAHPASSTKVDKKIVPRDALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWACETATTAYGDLCPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
5EC2_2_k12
0
-4.2
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6503
P10584
[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
MdKdAdPeVaReVeAfVeTeGpAcAlGdQlIlGnYlSlLfLvFqRcIvAlAqGqElMqLpGhKnDvQhPaVyIaLyQqLyLaEyIaPpQvAcMqKvAsLnEvGvVsVvMvEvLsEvDvCvAvFrPpLrLhApGhLyEhAyTdDhDdPlKlVrArFqKaDqAhDqYeAyLeLyVaGdAaAdPdRdKdApGpMaEdRpRlDrLrLlQvVrNlGlKvIvFlTlErQnGlRqAsLnAlEvVgAyKdKlDlVyKaVyLeVyVeGhNpPqAfNqTvNsAlLlIlAsYpKvNsAnPpGnLhNdPqRqNsFrTwAyMdTlRlLlDlHq...
MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQ...
2CVQ_1_k12
0
-4.2
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174
A0A024SH76
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8G4P_2_k12
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679
P07342
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R5L_1_k12
0
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s308
P29473
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3QFC_2_k12
1
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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P31749
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7NH5_2_k12
0
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s87
P10274
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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4H2G_1_k12
2
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445184
O34453
[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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1JDN_3_k12
0
-3.3
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174
Q9Y697
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDVA...
6UXE_2_k12
0
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4369116
P15559
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
5VV8_3_k12
1
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141143895
P29476
[CH0][Branch1][C][BrH0][=CH1][CH1][=CH0][Branch1][O][NH0][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][=N]
Brc1ccc(N2C=CNC2)cc1
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RPLRLPDGPPCSQRSKFLLMDALKLSIEDPSHEGEGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEF...
5IFC_1_k12
2
-5.6
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17472
P95629
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OCCOCCOCCOCCOCCOCCO
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7P8S_2_k12
0
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78225628
A5KE01
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OS(O)(O)CCNC1CCCCC1
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LQEPIDFLKKEELKNIDLSQMSKKERYKIWKRIPKCELHCHLDLCFSADFFVSCIRKYNLQPNLSDEEVLDYYLFAKGGKSLGEFVEKAIKVADIFHDYEVIEDLAKHAVFNKYKEGVVLMEFRYSPTFVAFKYNLDIELIHQAIVKGIKEVVELLDHKIHVALMCIGDTGHEAANIKASADFCLKHKADFVGFDHGGHEVDLKEYKEIFDYVRESGVPLSVHAGEDVTLPNLNTLYSAIQVLKVERIGHGIRVAESQELIDMVKEKNILLEVCPISNVLLKNAKSMDTHPIRQLYDAGVKVSVNSDDPGMFLTNINDDY...
2QVN_2_k12
2
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81462
P14489
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OCCN(CCO)C(CO)(CO)CO
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5UO8_1_k12
0
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2761168
Q6ZMI3
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Ring1][N][BrH0]
Oc1ccc(C(F)(F)F)cc1Br
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4XDL_1_k12
2
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