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
s129
O48661
[CH1][=Branch2][Ring2][C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH2][CH1][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH2][CH2][C@][Ring1][Branch2][Branch1][C][CH3][CH3][CH2][CH0][Branch1][C][CH3][=CH1][CH2][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH...
CC(C=CCC(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CCC(C)=CCC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
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TIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLTIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTAGKDGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNYMDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPAEDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKELLNF
7ZSF_2_k12
1
-16.6
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445184
P05164
[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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6WY7_5_k12
0
-4.1
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753
O60885
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6K9O_1_k12
0
-3.8
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439846
O97776
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C[C@H](O)CO
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1REM_3_k12
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174
Q5R8B0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V1E_2_k12
0
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6623
P03367
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CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
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2E2R_2_k12
1
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s139
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8ILA_2_k12
1
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6503
H0QPM2
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NC(CO)(CO)CO
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7QF8_1_k12
0
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176
Q3Z326
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6D9K_2_k12
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679
P23339
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIqCpTdSpEvDaMqLaNpPhNdYsEvDvLsLpIvRpKdSdNqHvNrFmLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFwVdRaIdQdPfGlQdTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYpDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7GRI_1_k12
0
-2
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s682
P00734
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch1][=CH0][Ring1][Branch2][SH0][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch2][H]
CSC1=C2NCNC2NCN1
TdIeAeVeTeGwSaIwAaTkDeHwLeMwReFaPaGaRdFpSdEdVvSvLdSdFgLdVtDdDdLtVdMiHdRtGdGiVlAsGlNlMlAlFqAlIlGlVqLvGpGhEaVyAeLyVaGfAeAaGeApDvFcAvDvYvRvDvWvLsKvAvRsGnVyNhCdDpHrVhLhIySdEpTdAwHhTgAkRyFkTyCwTyTaDyVpDvMqAdQiIdAiSdFiYgPhGtArMlSlEcAsRlNvIrKdLcAvDvVvVcSvAvIpGnKaPhEqLeVyIeIlGaAhNtDnPlEnAnMsFlLvHvTqEvEnCcRvKvLvGvLhAaFyAeAdDhPn...
TIAVTGSIATDHLMRFPGRFSEVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIVAVL
6C9P_1_k12
2
-5.5
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8117
P30376
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4U6X_1_k12
0
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2093
Q5UQS6
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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4YKO_1_k12
1
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62551
P17413
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2YCP_6_k12
0
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s209
P0DJU1
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6XET_2_k12
1
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4369116
P29474
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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8FGT_3_k12
1
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444205
P97784
[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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QRPAPCYDPCEAVLVESIPEGLDFPNGNPSTSQAWLGLLAGAHSSLDIASFYWTLTNNDTHTQEPSAQQGEEVLRQLQTLAPKGVNVRIAVSKPSGPQPQADLQALLQSGAQVRMVDMQKLTHGVLHTKFWVVDQTHFYLGSANMDWRSLTQVKELGVVMYNCSCLARDLTKIFEAYWFLGQAGSSIPSTWPRFYDTRYNQETPMEICLNGTPALAYLASAPPPLCPSGRTPDLKALLNVVDNARSFIYVAVMNYLPTLEFSHPHRFWPAIDDGLRRATYERGVKVRLLISCWGHSEPSMRAFLLSLAALRDNHTHSDIQ...
8V5T_2_k12
0
-4.1
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446996
O00182
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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HPAYPMPFITTILGGLYPSKSILLSGTVLPSAQRFHINLCSGNHIAFHLNPRFDENAVVRNTQIDNSWGSEERSLPRKMPFVRGQSFSVWILCEAHCLKVAVDGQHLFEYYHRLRNLPTINRLEVGGDIQLTHVQT
3NV3_3_k12
0
-4.4
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4L4V_1_k12
0
-3.6
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174
Q9KEI9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DOB_1_k12
0
-1.8
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753
P29736
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
EdIfTdCfQdEwNaLpPpFhTdClGlNpTlDvAvLfNfSpSvSlFdSdSpDqFfIfFeGaVaAeSdSeAvYfQwIaEaGaTcIpGqRfGaLaNfIlWqDvGvFlTlHvRlYpPlNlKlSqGaPvDnHsGfNgGsDhTcTwClDnScFlSvYqWvQvKlDlIlDvVlLcDlElLlNlAgTqGeYyReFySeIqAqWlSrRnIfIcPvRqGlKaRcSvRvGdVtNrEvKvGsIlDvYsYvHvGvLsIlSvGsLcIvKvKsGnIhTaPyFaVyTeLhFeHeWpDgLhPrQvTnLcQcDvEvYpEnGaFlLlDdPlQvInIqDv...
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSY...
1W9B_5_k12
0
-2.3
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s102
Q9ESU6
[CH3][CH0][=CH0][Branch2][Ring1][Branch1][SH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][SH0][C@@H1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][R...
CC1=C(Sc2ccc(OC(F)(F)F)cc2)S[C@@H]2N[C@@H](N)NC(N)=C12
VdGaSeLaNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDeLgPlWdPdPdLdRpNvEvFvRvYlFvQlRvMvTqTfTdSfSpVdEpGqKaQgNaLeVeIeMeGeKpKsTvWvFvSsIpPdEvKvNcRpPpLvKpGnRhIqNyLeVyLeSdRpEpLdKpEfPaPpQvGrAhHhFyLySdRpSdLpDvDvAvLvKvLvTcEcQdPpEvLnAvNvKhVhDhMyVyWyIyVyGdGdSaSvVnYqKvEcAvMqNpHpPaGaHkLyKkLyFkVyTkRyIfMyQhDdFgEdShDdTgFgFhPdEdIrDdLcEvKfYwKpLwLdPp...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5HQZ_2_k12
1
-10
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s599
P97612
[C@H1][Branch2][Ring1][O][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=Branch1][N][=CH0][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][OH0][Ring1][=C][Branch1][#C][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][H]
O[C@H](CCCCCCc1ccccc1)C1NNC(=C2C=CC=CN2)O1
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WTGRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETK...
3PR0_1_k12
1
-9.2
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s738
P63136
[CH3][C@][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][Ring2][Ring1][Ring1][OH0][H]
C[C@]1(S(O)(O)O)CC(O)c2ccccc2C1O
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ELNTKIVNRGKEFFGSISGEKPSLFNKGAWMGKAMDWSMQNEQFKIQMFRFVDVFPSLTTSKLLTEHIREYFGNEQDMPAFMAVLNKVLTSNIEEMARQFIVGETTKEAVKNLEKLRKDGFAAVVDVLGEATLSEEEAEVYTNTYLELLEALKKEQGSWKGLPGKGGDPGLDWGHAPKVNIAVKPTALFCLANPQDFEGSVVAILDRMRRIFKKVMELNGFLCIDMESYRHKEIILEVFRRLKLEYRDYPHLGIVLQAYLKDNDKDLDDLLAWAKEHKVQISVRLVKGAYWDYETVKAKQNDWEVPVWTIKAESDAAYER...
4NMF_4_k12
1
-7.2
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753
Q9U6Y8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3P_2_k12
0
-3.5
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s603
P0AGF4
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CSC1NC(C2=CCNC(NC(C)=O)=C2)=C(c2cccc(NC(=O)c3c(F)ccc(O)c3CN3C(=O)c4ccccc4C3=O)c2)N1
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ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEVDAD
6WXN_1_k12
1
-14.3
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s287
Q5R4K9
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CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4GUW_3_k12
2
-6.4
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s667
O60885
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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RPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGAGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYSREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEARPIIAFMSDLGTTDDSVAQCKGLMYSICPD...
2CC2_1_k12
1
-10.4
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s715
P30405
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O=C1NNC(Cc2ccc(F)c(C(=O)N3CCN4NC(C(F)(F)F)NC4C3)c2)c2ccccc21
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GPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKSERQGLEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILN...
8HKN_1_k12
1
-14.2
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s697
P49843
[NH0][Branch1][C][H][CH0][Branch2][Ring2][Ring1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Ring2][OH0][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][Ring2][=CH1][CH0][=CH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1]...
COC1=CC2=C3C=C(C4=CNCC(OC[C@H](N)Cc5ccccc5)=C4)NC(N)C3=CNC2C=C1OC
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RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
3IOP_1_k12
1
-9.7
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174
P43490
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4O13_1_k12
0
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64960
Q91MA7
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5FKB_1_k12
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79025
P0DJU1
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3QG0_1_k12
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8209
Q9L4P2
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1CMK_1_k12
2
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64689
P07395
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4R2B_1_k12
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176
P02791
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8Q6W_1_k12
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8200
Q88KV1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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LIPEIDAFLGCPTPDAWIEAALADQETLLIDHKNCEFKAASTALSLIAKYNTHLDLINMMSRLAREELVHHEQVLRLMKRRGVPLRPVSAGRYASGLRRLVRAHEPVKLVDTLVVGAFIEARSCERFAALVPHLDEELGRFYHGLLKSEARHYQGYLKLAHNYGDEADIARRVELVRAAEMELIQSPDQELRFHSGIPQSLIPEIDAFLGCPTPDAWIEAALADQETLLIDHKNCEFKAASTALSLIAKYNTHLDLINMMSRLAREELVHHEQVLRLMKRRGVPLRPVSAGRYASGLRRLVRAHEPVKLVDTLVVGAFIE...
6ZMB_3_k12
0
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5757
P39897
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][=CH0][Ring1][Branch2][C@@H1][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][C@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][#Branch2]
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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8FW0_1_k12
1
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71584199
P00918
[CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH0][Branch1][Branch1][SH0][CH2][CH2][CH3][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][Ring1][FH0]
CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
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7NZS_2_k12
2
-5.3
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4368997
O74036
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40554647
Q4WW81
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C[C@@H](C(=O)O)N(c1ccccc1)S(C)(=O)=O
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4KZB_1_k12
2
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s835
Q8IBS5
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COc1ccc([C@@H]2NN(CC3CCNCC3)C3NCNC(N)=C32)cc1C
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3V5P_1_k12
1
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449470
P27487
[CH1][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CC(O)C(O)O
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2HZL_1_k12
0
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4Z3K_1_k12
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8A27_2_k12
0
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447315
A0A348HAY2
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8IVM_1_k12
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174
171485
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IDD_3_k12
0
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71602807
P06276
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O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICE...
4JU4_1_k12
1
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1480346
P55245
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5QJ6_1_k12
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s48
P55294
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8DU1_2_k12
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6V16_3_k12
0
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444305
Q9C1S9
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2V6Y_1_k12
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3744
P10646
[NH0][Branch1][C][H][CH1][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)CCc1c[nH]c2ccccc12
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1AHF_2_k12
1
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8117
P58724
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8A37_1_k12
0
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s57
P80385
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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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6E4U_2_k12
1
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90655273
P18669
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5Y2I_1_k12
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444205
P05107
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4NEN_2_k12
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756678
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s755
Q9SLN8
[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][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GLMAASTEGVISNKQVILKDYVTGFPKESDMQLTTATTKLKLPEGSKGVLVKNLYLSCDPYMRSRMTKREPGASYVDSFDAGSPIVGYGVAKVLESGDPKFKKGDLIWGMTGWEEYSVITSTESLFKIQHIDVPLSYYTGILGMPGMTAYAGFYEICNPKKGETVFVSAASGAVGQLVGQFAKLLGCYVVGSAGSKEKVDLLKNKFGFDNAFNYKEEPDLDAALKRYFPEGIDIYFENVGGVMLDAVLPNMRVHGRIAVCGLISQYNIAAAEGCRNLMYLIIKQVRMQGFLVFSYYHLYEKFLEMVLPAIKEGKLTYVED...
6YTZ_2_k12
1
-11.2
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s722
P12821
[CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
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QSYHSSIFFSISKGSDKIGGLLEYLEIIKKHNINITRIESRPSKTEKKDYDFFLDLEYPTENNKEVEKVIKDLEEKGVKATTLQESSNQTYAPWFPRKISDLDLFANKVLEMGSDLTSDHPGASDPVYRERRREIAKIASTYKHGDEIPRIDYTEEEIKTWGVVYNRLKELFPTNACHQHAYIFPLLEQNCGYSPDNIPQLQDISNFLQECTGWRIRPVQGLLSARDFLNGLAFRVFHATQYIRHPSVPLYTPEPDCCHELLGHVPLLADPDFADFSQEIGLASIGASDEDIQLLSTCYWFTVEFGLCKEGDTIRAYGAG...
5JK6_1_k12
2
-5.1
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9833995
P00327
[CH2][Branch1][Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCC(=O)OC[C@H](O)CO
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6DK1_1_k12
0
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447053
P29473
[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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6EA7_4_k12
0
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679
P0A2K1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7KMC_2_k12
0
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223824
Q8N6T7
[OH0][=CH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH0][Ring1][#Branch2][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C1OCc2cccc3cccc1c23
RdRaRaLeGeVeMeGeGdTqFpDlPpIpHwNvGlHsLvVqAvAvSvEvVvAcDvRvFvAvLhDqEaVyIeFyVePhTaGaQdPdWcQdKdQpGnRrKgVrSfPdAsEvHlRnYqLvMlTvVcIvAqTcAvSpNpPpRrFyThVySdRdAqDrInDpRvGdGdAgTdYaTvVlDsTvLlTvDvLvRcTvAvHvPvDpAyDaLyYeFyIeTyGaApDvAvLcAvScIlLvSvWgEpNpWsEvQvLvFlTvLrAhKcFyIeGhVeSyRdPpGvGvLyShLyVdEhVgPpAlLpAvIlSdSsTvDvCvRlIvRcAvGlQvAvRh...
RRRLGVMGGTFDPIHNGHLVAASEVADRFALDEVIFVPTGQPWQKQGRKVSPAEHRYLMTVIATASNPRFTVSRADIDRGGATYTVDTLTDLRTAHPDADLYFITGADALASILSWENWEQLFTLAKFIGVSRPGGLSLVEVPALAISSTDCRIRAGQARPIWYLVPDGVVQYVAKHRLYSRRRLGVMGGTFDPIHNGHLVAASEVADRFALDEVIFVPTGQPWQKQRKVSPAEHRYLMTVIATASNPRFTVSRADIDRGGATYTVDTLTDLRTAHPDADLYFITGADALASILSWENWEQLFTLAKFIGVSRPGYELSS...
5VIR_2_k12
1
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s1025
Q9I6D1
[CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][OH0][C@@H1][Ring1][#Branch1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][#C][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
COC1=C(CC=C(C)CCC(=O)O)C2=C(C)NO[C@@H]2C(C)=C1C
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DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7FWX_1_k12
1
-7.9
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s598
P04905
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](COP(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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QSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSH
2YLC_2_k12
0
-4.1
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s209
Q9H7Z6
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5WCI_2_k12
1
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679
Q5AWB7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R9O_1_k12
0
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177
P47929
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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7UXM_3_k12
0
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753
P04058
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6H14_7_k12
0
-3.5
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s11
P0ABQ6
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4P66_2_k12
1
-11.9
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174
P62262
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CUR_1_k12
0
-2.1
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753
P12821
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLdEdLqGlIdEdFdTfTwTlEvEpIpEdVaPdEpKaLlIlDvQlVqIaGdQfEvHvAlVsEvVqIlKlTvAcAlNvQvKvRaHaVeLeLeIaGaEdPpGlTlGcKlSlMsLsGqQvAsMsAqEqLsLhPdTpEqTaLdEkDwIkLkVwFaPaNdPpEvDdEqNlMaPiReIiKdTiVdPgAaCpQvGlRvRvIqVqEvKvYvRcLnVgPiKgLgLqVeDhNpChGpRdTpKtAqPdFrIqDeAcTaGpApHdAcGcAqLaLqGwDaVfRdHdGvGdLpGdTdPrArHrEvRrVtEhPhGhMsIlHlRnAqHqKsGgVe...
SLELGIEFTTTEEIEVPEKLIDQVIGQEHAVEVIKTAANQKRHVLLIGEPGTGKSMLGQAMAELLPTETLEDILVFPNPEDENMPRIKTVPACQGRRIVEKYRLVPKLLVDNCGRTKAPFIDATGAHAGALLGDVRHGGLGTPAHERVEPGMIHRAHKGVLFIDEIATLSLKMQQSLLTAMQEKKFPITGQSMVRTEPVPCDFVLVAAGNLDTVDKMHPALRSRIRGYGYEVYMRTTMPDTIENRRKLVQFVAQEVKRDGKIPHFTKEAVEEIVREAQKRAGRKGHLTLRLRDLGGIVRAAGDIAVKKGKKYVEREDVIE...
4ZPX_1_k12
0
-2.4
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753
P05881
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdRwPfFfKdSaPqLfPaLaCdPdFfRdGdFkFdPwFdHaKwDaNlAqIqRvLvGlEqNvKqDfVfIfVfTwRdElPkYeVwSeCdDaNpDpNaCiWkSiFkAtLwAtQqGqAgLtLfGqTdKpHsSqNfGqTqIvKdDqRaTdPqYnRiSfLiIkRiFfPhItGnThAgPhVgLpGvNtYiKdEtIlCgIrAaWsSaSkSeSwCyFdDgGgKdEwWiMwHmVwCgMwThGdNdDqNqDwAiSkAiQfIiIaYiGnGsRrMgTdDdSiIgKtSqWdRqKsDgIrLwRhTfQaEsSyEyCwQdCyIhDrGqTkCtVkVtAk...
FRPFKSPLPLCPFRGFFPFHKDNAIRLGENKDVIVTREPYVSCDNDNCWSFALAQGALLGTKHSNGTIKDRTPYRSLIRFPIGTAPVLGNYKEICIAWSSSSCFDGKEWMHVCMTGNDNDASAQIIYGGRMTDSIKSWRKDILRTQESECQCIDGTCVVAVTDGPAANSADYRVYWIREGKIIKYENVPKTKIQHLEECSCYVDIDVYCICRDNWKGSNRPWMRINNETILETGYVCSKFHSDTPRPADPSTMSCDSPSNVNGGPGVKGFGFKAGDDVWLGRTVSTSGRSGFEIIKVTEGWINSPNHVKSITQTLVSNND...
4HZV_3_k12
0
-3
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12000813
A2SXS5
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGwTaIfVaKcTdIpTpNgDrQtIfEtVfTrNdAwTdEwLqVaQfSeSdSfTpGqEaIaCeDcSpPdHwQhIeLaDeGqEvNqCdTdLpIvDcAlLlLqGaDqPqQvCnDpGvFqQaNwKdKfWgDqLeFyVeEyReSpKnAhYdSgNqCaYfPaYaDeVePdDpYpAvSvLvRsSfLqVvAqSqSlGgTtLsEhFwNdNfEdSdFkNpWpTpGfVwTdQkNfGdTfSdSpAsCrIdRhRpSnNdNtShFhFrSpRfLwNiWqLtTfHgLdKpFlKaYqPdAkLdNkViTkMd...
PGATLCLGHHAVPNGTIVKTITNDQIEVTNATELVQSSSTGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSACIRRSNNSFFSRLNWLTHLKFKYPALNVTMPNNEKFDKLYIWGVHHPGTDNDQIFPYAQASGRITVSTKRSQQTVIPNIGSRPRVRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSECITPNGSIPNDKPFQNVNRITYGACPRYVKQNTLKLATGMRNVPE
6AOS_4_k12
2
-5.6
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753
P56252
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
3Q65_1_k12
0
-3.7
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98715666
P11364
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][=Branch2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
O=c1cc(O)n([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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VMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSVRPERLSRLREIIGQDSFLISPGAGAQGGDPGETLRFADAIIVGRSIFLADNPAAAAAGIIESIKDLLMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRAC...
3QMS_1_k12
1
-9.3
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8172
D3ZHH1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNLSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL
6AAC_2_k12
0
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753
Q93WH6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdMdSdNqVkTqVkSaAkFaTfVaDpKdSaIqSqEpErHpVdLaPaSdSdFdIdPaGlSdGqNpIpFdPhKrFqTgSnAhIaPqKqTaAkWkEkLwWkYkFwDkGkIaSaKqDvDqKgSkSmIkViIkGiVwTmRdNhAnEvGqLnKhHdGfGaFtKwViQkViFwViIaWaAsDvEqRdTiWdHiRdDiLdFhFaPrEmSwVmVwSmIqNhEpSqGrVkTiDkGiIwWrKhDhApTvSqNgSfSiIkSmFkSiCaAdGnDlLrSqKkAmSkLiVaFgDgVrPqGlVaVkQgGwDmMkHiLwEgAaLdPdGaDdTqGcLs...
HMSNVTVSAFTVDKSISEEHVLPSSFIPGSGNIFPKFTSAIPKTAWELWYFDGISKDDKSSIVIGVTRNAEGLKHGGFKVQVFVIWADERTWHRDLFFPESVVSINESGVTDGIWKDATSNSSISFSCAGDLSKASLVFDVPGVVQGDMHLEALPGDTGLDTDARLGPSVYYVRPIGRASVKAQLSLYSSDATAAEQFSLGTSANGGMDRVWSPLSWPQVMTESYYLRTQVGPYAMQIMRIFPPAGSEDQPSTMARLYREGQLVCVAQHVVTRMTHDSLILSKQDNSEDVVTGGYRDKNTGYTVEFVEKGNEGQRWKFQV...
7DMN_1_k12
0
-3.5
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s701
P56419
[NH0][Branch1][C][H][Branch2][Ring1][#Branch2][CH2][CH2][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][O][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Ring1][N][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][CH0][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH0][Branch1][C]...
CCc1ccccc1-c1ccc(CNCC[C@@H]2Nc3ccc(OC)cc3N2)cc1Cl
PdVaPfSdRaAaRpVpYlTaDcVvNvTvHpRpPpScEvYlWaDvYlEvSpHdVdVdEdWaGaNeQcDpDqYkQdLfVdRaKwLpGdRdGdKpYfSwEtVkFtEwAiIaNrInTvNpNrEaKiVkViVkKiIfLgKnPpVpKdKpKsKlIvKsRnElIvKsIlLlEvNlLcRaGpGaPqNqIaIwThLfAdDhIwVhKaDhPpVpSpRrTtPtAmLtViFtEdHdVdNpNfTdDdFaQpTpLdTaDlYvDnIlRlFlYvMlYlEsIvLlKsAvLlDvYvCsHvSnMsGqIkMaHqRqDaVdKdPpHvNqVwMgIaDdHpEv...
PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTV
5OTL_1_k12
1
-7.9
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581435
P43529
[CH1][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][Ring1][CH2][BrH0][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch2]
Fc1cccc(F)c1CBr
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
2RB0_1_k12
2
-7
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753
Q4WRB0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ENNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGT...
5A7M_4_k12
0
-4.1
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s702
O81395
[CH3][NH0][Branch2][Ring2][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=NH0][Ring1][#Branch1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][=C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=B...
CN(CC1=CNC2NC(N)NC(N)C2=N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQLKSIDDTVDLLGEIFGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHREEN...
4KY8_3_k12
1
-7.9
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64960
525132
[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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1CEL_2_k12
2
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177
642380
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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8BFD_1_k12
0
-1.5
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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174
P11041
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ADVAGTSNRDFKGREQRLFNSEQYNYNNSLNGEVSVWVYAYYSDGSVLVINKNSQYKVGISETFKALKEYREGQHNDSYDEYEVNQSIYYPNGGDARKFHSNAKPRAIQIIFSPSVNVRTIKMAKGNAVSVPDEYLQRSHPWEATGIKYRKIKRDGEIVGYSHYFELPHEYNSISLAVSGVHKNPSSYNVGSAHNVMDVFQSCDLALRFCNRYWAELELVNHYISPNAYPYLDINNHSYGVALSNRQ
5AXV_3_k12
0
-2.3
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851859
O15178
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][=N][Branch1][C][H][H]
NC(=O)N1CCN(c2ccc(F)cc2)CC1
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ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGDPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN
5QSJ_1_k12
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4KVN_1_k12
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