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
81462
Q5R5H1
[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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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
6POU_2_k12
0
-2.8
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s64
P14385
[C@@H1][Branch1][#Branch2][CH2][SH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][OH0][H]
NCCSC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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1G38_1_k12
2
-6.5
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12358757
Q6GI75
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
OC[C@@]1(O)OC[C@@H](O)[C@@H]1O
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3CTP_1_k12
2
-7
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1567
Q88SI6
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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8PPS_2_k12
0
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAH_9_k12
0
-4.2
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174
Q24995
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7GAL_1_k12
0
-2.5
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8200
Q16539
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
AdMvAcDvLvEvQlKvVvLvElMvEvAqSeTdYaDqGqVkFhIkWfKkIdSaDlFqAvRvKlRlQvEcAcVvAvGpRnIdPqAkIdFkSgPrAwFyYaTnShRpYlGgYwKiMkCiLkRmIwYgLlNqGfDdGdTvGrRhGnTwHaLiSfLiFwFiVkVgMfKqGgPpNnDlAvLvLdRdWpPqFdNwQwKkVkTkLkMwLwLaDfQvNvNrRpEdHiVqIiDdAiFdRtPdDpVrTvSdSqSrFrQgRrPdVpNhDgMiNtIdAiSdGdCgPrLhFrCgPtVnSvKqMvEdApKpNgSgYqVaRdDpDrAmIhFmImKm...
AMADLEQKVLEMEASTYDGVFIWKISDFARKRQEAVAGRIPAIFSPAFYTSRYGYKMCLRIYLNGDGTGRGTHLSLFFVVMKGPNDALLRWPFNQKVTLMLLDQNNREHVIDAFRPDVTSSSFQRPVNDMNIASGCPLFCPVSKMEAKNSYVRDDAIFIKAIVDLTGLAMADLEQKVLEMEASTYDGVFIWKISDFARKRQEAVAGRIPAIFSPAFYTSRYGYKMCLRIYLNGDGTGRGTHLSLFFVVMKGPNDALLRWPFNQKVTLMLLDQNNREHVIDAFRPDVTSSSFQRPVNDMNIASGCPLFCPVSKMEAKNSYV...
8T5Q_1_k12
0
-3.7
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62551
P04191
[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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SDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVSFVDAAKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSV...
5K30_2_k12
0
-4
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753
O04931
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSVSDGNGPITFGSNYSDEAPKAAFASLMQQATTSTTVPVTVNTTDHNTFQNNISNYLQGTPDSLATWFAGYRLQFFAAQGLLTPIDDVWDKIGGTFNDAAKSLSKGLDGHYYLVPLYNYPWVVFYNKSVFQSKGYEVPASWEAFIALARKMQSDGLVPLAFADKDGWPALGTFDILNLRINGYDYHIKLMKHEVPWTDPGVTKVFDQWRELAAYQQKGANGRTWQDAAKALENKQAGMMFQGSNQVAANYSAKNLPDLDFFVFPAINPQYGTDYMDAPTDGFILPKKGKNAAAAKKVLQYIGTAEAEAAFLKTDHWDVG...
3OO9_1_k12
0
-3.8
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5RCU_3_k12
0
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s1089
Q183R7
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CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
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2AZC_1_k12
1
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753
Q9ZLT0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VNYAAGLSPYADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
6XV6_2_k12
0
-3.4
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64960
P0A8D6
[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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4TZ5_1_k12
0
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s1033
P9WPP7
[NH0][Branch1][C][H][CH1][=CH1][CH1][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1]
C1=CC(CCc2c[nH]c3ccccc23)NC(N2CCOCC2)N1
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TATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPN...
7NQN_1_k12
1
-9.8
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s952
Q01781
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DNAIASNILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKESPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNAQ...
7QC1_2_k12
1
-15.5
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6I11_1_k12
0
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91501897
Q08881
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][CH0][=Branch2][Ring1][=C][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][OH0][Ring2][Ring1][C][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][#Branch2]
OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1
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KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPK
6QCH_3_k12
1
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s524
B0F481
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CC1NC=C(COP(=O)(O)O)C(C)C1=O
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4A0F_1_k12
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679
P35963
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RGU_1_k12
0
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546
A4W515
[P@@][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
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9IYF_1_k12
0
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s666
P00489
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAF...
5GPB_3_k12
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753
Q02127
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8B9Y_1_k12
0
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8117
P00968
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
KdTdIdIdRdQdPcQvLvYvRvFvLvKvYvCqNvEpSaNpLdDaKaTeVeLeDeCeGaAaGfGaDqLgPgPvLlSvIvFsVvEvDvGpYhKqTaYeGyIeEhIaSdDpLvQrLnKvKnArEvNvFnScRvEvNvNpFhKdLrNhIySdKyGdDdIlRlKdLdPpFdKaDfEqSqMgSqFeVyYeSyYeGpThIlFqHqMdRdKpNvDsVsKvEsAnIlDvEsIvKlRrVnLhKhPaGfGgLkAyCkIyNkFaLwTaTcKfDfEpRcYqNpKdGaEdKdIdGdEvGqEwFhLqQdLpEpGvEhKtVtIiHgSgYyVyShLv...
KTIIRQPQLYRFLKYCNESNLDKTVLDCGAGGDLPPLSIFVEDGYKTYGIEISDLQLKKAENFSRENNFKLNISKGDIRKLPFKDESMSFVYSYGTIFHMRKNDVKEAIDEIKRVLKPGGLACINFLTTKDERYNKGEKIGEGEFLQLEGEKVIHSYVSLEEADKYFKDMKVLFKEDRVVERINDGLKIKQGYVDYIAEKFSKSIL
2P8J_1_k12
0
-3
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418320
C0SPC3
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring2][Ring1][#Branch2][Ring2][Ring1][C]
COc1ccc(CC2=c3cc(OC)c(OC)cc3=CCN2)cc1OC
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EAVAFPQNRSCPYHPPTAYEPLREERPLSRVTLWNGRQVWFVTGHQAARALLGDQRLSTDSTREDFPLPTERSESLRRRGALLGWDDPEHNEQRRMLIPSFTLRRAESMRPRIQAIVDRLLDDMIAAGPSAELVGAFALPVPSMVICELLGVPYGDHEFFEEQSRRLLRGPAAEDIEKAFRSLEGYFGELIETKRTDPGEGVIDDLVARQREEGRPDDDELVQFATVLLVAGHETTANMISLATYTLLEHPARLAELRADPGLVPAAVEELLRFLSIADGLVRVAREDVPVGDQVIRAGEGVVFPTSLINRDDSVYEHPD...
7DLS_1_k12
2
-7
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s639
P03089
[C@@H1][Branch1][Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CCCCCCO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O
MdVdSdLfPdRdMdVdYdPdQdPdKdVpLpTdPdCqRdKpDpVdLdVqVaTaPpWvLgAfPgIaVdWaEpGsTpFdNdIvDvIvLlNvErQvFcRvLvQvNlTfTeIeGeLeTeVeFeAqIeKdKvYsVlAvFlLqKvLqFaLvEvTqAcEqKvHaFpMaVpGpHgRaVyHeYyYeVyFeTyDqQcPvAvAsVnPdRdVdTdLhGdTpGnRyQyLySdVyLhEyVdGcCdElRvRvFcLvSpEpVgDfYkLyVkCyVaDyVrDqMkEhFfRdDhHhVdGhVcEvIqLeTaPaLwFeGfTeLaHdPaSvFwYpGpSpSqRq...
MVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
1R7U_2_k12
0
-4.5
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8200
P00798
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4PRQ_2_k12
0
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753
535713
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D6F_1_k12
0
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36688409
P11086
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NC[C@H](O)c1cccc(C(F)(F)F)c1
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3HCF_2_k12
1
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6MM7_1_k12
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s1
A6NJ78
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8FTS_1_k12
1
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137614
Q5R651
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CC=C(C)CCC=C(C)C
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4BG6_1_k12
0
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679
Q838D6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RBR_2_k12
0
-2.5
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448340
P0C0Y9
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGdYdPpLdEdNdEpDvGrThPgAdApNdQsGdPpFrPdLhPdKdPwKdTwFdIqLdPpHdGpRpGgTiLdTiVtPpGdPdEdSdEqDpRaPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAhPgTnGdDqPcMlKlDrGaVdGdPlAlShWfVgApRdRdDqLaPaEdLaDdGpHvGrHhNhKqIkKwPwMqKvAvAvApGpFdHdVdSdAdGdKdNdPqIaGfLaPfVeRaGeClDlLrEdItAlGfKgVfVhDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSVALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAP...
2HG9_1_k12
2
-6.3
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445318
P11609
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSL...
3UVQ_1_k12
1
-7.4
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s770
P04191
[NH0][Branch1][C][H][CH1][Branch1][S][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][Ring1][=CH0][Ring1][P][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][S]...
CC(C)[C@H](CO)NC1NC(Nc2cccc(Cl)c2)=C2NCN(C(C)C)C2N1
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1YOM_1_k12
1
-7.7
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TSLFTTADHYHTPLGPDGTPHAFFEALRDEAETTPIGWSEAYGGHWVVAGYKEIQAVIQNTKAFSNKGVTFPRYETGEFELMMAGQDDPVHKKYRQLVAKPFSPEATDLFTEQLRQSTNDLIDARIELGEGDAATWLANEIPARLTAILLGLPPEDGDTYRRWVWAITHVENPEEGAEIFAELVAHARTLIAERRTNPGNDIMSRVIMSKIDGESLSEDDLIGFFTILLLGGIDNTARFLSSVFWRLAWDIELRRRLIAHPELIPNAVDELLRFYGPAMVGRLVTQEVTVGDITMKPGQTAMLWFPIASRDRSAFDSPDN...
4FMX_2_k12
0
-3.4
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s860
O60885
[C@H1][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][OH0][C@@H1][Branch1][C][CH3][CH3][H][CH2][C@H1][Branch1][C][CH3][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH0][=CH0][Ring2][Ring1][C][CH1][=CH0][Branch2][Ring2][=Branch1][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1]...
CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@@H](NC(=O)OC(C)C)C[C@@H]1C
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4CL9_1_k12
1
-8.7
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s963
P80385
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][#Branch2][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][Ring1][=Branch2][CH0][=CH0][Branch1][=C][CH0][=CH0][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=NH0][Ring1][S][C@H1][Branch1]...
CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2CC=CC=C25)C(=O)NC4)[C@@H]1OC
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GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTS...
5UFU_3_k12
1
-10.2
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174
Q07817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
3ZLR_1_k12
0
-2
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145997862
P23526
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6JMH_1_k12
1
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5288834
P24941
[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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1OT1_4_k12
0
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s299
P06276
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O02372
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P0A2K1
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446996
Q05769
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1Y2X_4_k12
0
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18050
Q9Y5Y6
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][CH3][CH2][CH2][SH0][H]
COC(=O)CCS
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7D79_3_k12
0
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61743
U3KRG0
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)O
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5DHG_2_k12
0
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s715
P02774
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1J7E_1_k12
1
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174
P32882
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8ONV_1_k12
0
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311
Q82122
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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2BWY_1_k12
0
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P31012
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O00482
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1ZDU_1_k12
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11264573
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4EH2_2_k12
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90655273
Q9H2K2
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OS(O)(O)CCN1CCOCC1
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4HJ1_2_k12
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s473
O88947
[NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][Ring1][O][CH2][OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
CC(C)N1C(=S)NN[C@@H]1COc1ccccc1Cl
HdMlCqDvAlFvVaGaTkWkKkLwVdSdSkEdNcFvDlDvYlMcKvElVvGpVqGdFdAvTcRsKvVvAvGvMpAwKtPwNiMwIhIwSdVdNdGpDqVkIiTkIiKwStEdStTpFqKdNtTaEmIdSiFdIgLaGpQdEwFdDwEgVqTdAsDsDgRdKtVwKiSwThIwThLaDdGpGqVkLiVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKwLiVwViEwCiVdMgKpGpVdTiSmTiRiViYiEhRhAd
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FZC_1_k12
2
-6.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8200
P00374
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
SdGlFdRdKfMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLvIvRvKdSdNqHvNrFmLfViQdAdGvNnVhQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDdTgAtNrPpKsThPwKaYeKdFwVdRaIdQaPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYtQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
8E5X_2_k12
0
-3.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
792902
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdKqTwFdSfNwVaEfIaFfDaPaPdTlNpYfRdDpPvQqVwLfYaAkRePwLdEaLfSpDvGrTkLmLkGiTwWtEfNgYrShPdEdPpPvNaVeWwFiPwIiVwKiSdKnDrGnGaKnTyWiKdEtIqSdKtVhKfDdTpQpNdNsWaGtLfRgYdQaPkQyLkYdEfLaPcRaAdFqGaKpYrPgKgGgTkViLkCiSwGgSwSrIaPhSpDvLqSfEkTtLwIiEfViYwAiSdRpDpKnGrYnTdWiEdFtVqSeHiVaAdLiGfGgEgApLdPlNfPqGpLgTwPyVkWgEhPwFdLwMdTdYdKdEqKkLiIk...
GKTFSNVEIFDPPTNYRDPQVLYARPLELSDGTLLGTWENYSPEPPNVWFPIVKSKDGGKTWKEISKVKDTQNNWGLRYQPQLYELPRAFGKYPKGTVLCSGSSIPSDLSETLIEVYASRDKGYTWEFVSHVALGGEALPNPGLTPVWEPFLMTYKEKLILYYSDQRDNATHSQKLVHQTTTDLKKWSKVVDDTKYANYYARPGMPTVAKLPNNEYIYVYEYGGGPNPPAGSDYWFPVYYRLSKDPQKFLNKAHHQIVSNDGTTPAGSPYVVWTPYGGKNGTIVVSCGTRSEIFTNQALGDASAWKKWDVPQPTAYTRSL...
5M1Z_1_k12
0
-2.8
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176
C0SPA0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2E8Z_1_k12
0
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134
O75936
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)CCCC(=O)O
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3O2G_1_k12
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174
Q94BT6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WLP_2_k12
0
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8172
P0A8G8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDgFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLwLpSpGpAkTkWfSkIdSaYdGlDvGrSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEvDrSnTrIhDgGtLhLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAwDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
9G35_1_k12
0
-3.4
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753
P9WFX5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGARAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEG...
4X58_1_k12
0
-3.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8209
P00720
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCO
DdPpNqLkFkVfAfLcYaDfFdVdAdSqGpDvNqTaLdStIdThKgGgEfKiLwRhVwLdGaYaNfHdNpGrEqWwCtEwAiQaTgKpNvGgQiGgWiVdPgSvNvYrImTdPhVpNpSdLvEvKnHdSlWqYeHpGePaVdSfRpNlArAqElYlLlLcSqSpGdIeNfGqSeFkLhVkRyEaShEpSvSdPgGpQwRiSwIiSwLgRdYdEpGnRdViYdHiYaRtIwNdTaAdSpDvGgKwLtYdVrSdSpEvSdRtFdNnTdLpAvEvLrVlHvHvHqSqTvVaAvDrGpLnIpThTgLnHpYhPrArPgKpRpNd...
DPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRNLAARNCLVGENHLVKVAD...
1OPL_2_k12
2
-5.5
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s112
P78417
[NH0][Branch2][Ring1][=Branch1][CH2][CH0][=CH0][CH0][=Branch1][#Branch2][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][O][CH2][CH0][=CH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1]...
COc1ccc(CN2CCC3C(=C(C(=O)N[C@@H](CC(=O)O)c4ccccc4)NN3CCO)C2)c2ccccc12
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HSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILSHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS
6RT2_2_k12
1
-10.6
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9818005
M3TYT0
[C@@H1][Branch1][O][OH0][CH2][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]
CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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EPSDVFIGLKIDQITGINQKEENFSVVGSLRIDWRQPLLAFEHAPGEPKHRTYTLATFLKLLEEKQIRWPAFTYHNQQGRMDFQNRLISLSEDGTVMYLERFTSTFQAPAFDFRLFPFDNQLFFIHVDSIFPQHLFRFQEMQGFSGLGDQLGEEEWIVTEVNTHLTTHNEFTKGDASRFVLEFHAERHLNYYLMRILIPVLLIITVSWFTFFLQDYTKRIDLAGGNLLLFIAFNFTISSDLPRLGYITLMDAFLVGTFIITALVVLGNVWLRRLENHGKQALARKLDIYAITSYPLAYLLGALTLWLLFFEPSDVFIGLK...
6FLI_2_k12
2
-6
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s130
P54645
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6UQQ_1_k12
1
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174
Q5R9P5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6852189
P0DOX7
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17472
Q9WVG6
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OCCOCCOCCOCCOCCOCCO
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QYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLL...
6DVR_2_k12
0
-4.7
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284
P03952
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4RTA_1_k12
0
-2.7
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s2
P00469
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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PIKETDKEVVLTHPADETTSVHILKYGATVYSWKLKSEEQLWLSTAAKLDGSKPVRGGIPLVFPVFGKNSTDEHLSKLPQHGLARNSTWEFLGQTKENPPTVQFGLKPEIANPELTKLWPMDYLLILTVELGSDYLKTAIEVENTSSSKELKFNWLFHTYFRIEDIEGTMVSNLAGMKLYDQLLKESYVDKHPVVTFNQETDVIYQNVSAERAIQIVDKGVQIHTLKRYNLPDTVVWNPWIEKSQGMADFEPKTGYQQMICIEPGHVHDFISLAPGKKWNAYQLLCK
2CIQ_2_k12
0
-4.6
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117072055
P07339
[CH0][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][=N+1][Branch1][C][H][H][H][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2]
COc1ccc(CC(=O)NC(=[NH2+])NCc2ccc(C)cc2)cc1OC
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PIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQSGVKVERQVFGEATKQPGITFIAAKFDGILGMAYPRISVNNVLPVFDNLMQQKLVDQNIFSFYLSRDPDAQPGGELMLGGTDSKYYKGSLSYLNVTRKAYWQVHLDQVEVASGLTLCKEGCEAIVDTGTSLMVGPVDEVRELQKAIGAVPLIQGEYMIPCEKVSTLPAITLKLGGKGYKLSPEDYTLKVSQAGKTLCLSGFMGMDIPPPSGPLWILGDVFIGRY...
4OBZ_2_k12
1
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446875
P08709
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEK
6R2W_4_k12
0
-3.3
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s206
P07339
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][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][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H...
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)NCCS
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MLERVFIDVDGVKVSLLKGRERKVFYIHSSGSDATQWVNQLTAIGGYAIDLPNHGQSDTVEVNSVDEYAYYASESLKKTVGKAVVVGHSLGGAVAQKLYLRNPEICLALVLVGTGARLRVLPEILEGLKKEPEKAVDLMLSMAFASKGEEYEKKRREFLDRVDVLHLDLSLCDRFDLLEDYRNGKLKIGVPTLVIVGEEDKLTPLKYHEFFHKHIPNSELVVIPGASHMVMLEKHVEFNEALEKFLKKVGVAEVHH
5FRD_2_k12
2
-7
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s503
P04191
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NC1=C2NCN([C@@H]3O[C@H](CO)[C@H]4O[P@](=O)(O)O[C@H]43)C2NCN1
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2YPE_2_k12
1
-7.9
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZWH_1_k12
0
-2.5
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176
Q9X1K8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1VM6_1_k12
0
-2.7
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679
Q96EY8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QOV_4_k12
0
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155490977
P0DTC1
[C@H1][Branch2][Ring1][#Branch2][CH2][C@@H1][Branch1][=C][CH2][C@@H1][Branch1][C][CH3][NH0][CH2][CH2][CH2][CH0][Ring1][Branch1][=OH0][NH0][CH2][CH2][CH2][CH0][Ring1][Branch1][=OH0][Branch1][O][NH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][Ring1][=Branch1][CH2][C@@H1][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH0][Ring1][Bra...
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7MTY_1_k12
2
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5288834
P51016
[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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1NVM_1_k12
0
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753
P97438
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1NNJ_2_k12
0
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79025
P26514
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2BVW_2_k12
0
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753
P09651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EKDFLPLYFGWFLTKKSSETLRKAGQVFLEELGNHKAFKKELRHFISGKEKLELVSYFGKRPPGVLHCTTKFCDYGKAAGAEEYAQQEVVKRSYGKAFKLSISALFVTPKTAGAQVVLTDQELQLWPSDLDKPSASEGLPPGSRAHVALGCAADVQPVQTGLDLLDILQQVKGGSQGEAVGELPRGKLYSLGKGRWMLSLTKKMEVKAIFTGYYG
4WDE_1_k12
0
-3.1
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174
Q9SLN8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdLdMdAdAqSdTpEvGqVkIdSkNkKwQfVkIfLqKqDaYaVdTaGfFfPaKdElSvDsMiQdLiTdTiAdTiTdKrLqKdLdPpEpGpSfKqGwVfLkVwKfNfLfYkLfSfCqDdPlYcMlRnSvRlMsThKqRdEdPpGdApSdYpVdDhShFdDdAnGgSfPfIrVkGhYkGgVkAtKaVtLcEdShGnDhPvKvFdKdKgGgDwLiIkWiGdMiTfGgWrEmErYiSgViIdTrShTcEpSgLiFgKtIdQdHdIpDpVdPqLsSlYcYcTnGaIcLlGhMlPlGvMlTlAlYvAcGlFqYvEpIfCqNvPdKa...
GLMAASTEGVISNKQVILKDYVTGFPKESDMQLTTATTKLKLPEGSKGVLVKNLYLSCDPYMRSRMTKREPGASYVDSFDAGSPIVGYGVAKVLESGDPKFKKGDLIWGMTGWEEYSVITSTESLFKIQHIDVPLSYYTGILGMPGMTAYAGFYEICNPKKGETVFVSAASGAVGQLVGQFAKLLGCYVVGSAGSKEKVDLLKNKFGFDNAFNYKEEPDLDAALKRYFPEGIDIYFENVGGVMLDAVLPNMRVHGRIAVCGLISQYNIAAAEGCRNLMYLIIKQVRMQGFLVFSYYHLYEKFLEMVLPAIKEGKLTYVED...
6YTZ_4_k12
0
-2.6
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965
Q94C74
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKKISACAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDA...
5CGD_2_k12
2
-5
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51
P0A9T3
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1YBA_3_k12
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s706
P13249
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NC1Nc2ccc(OC(F)(F)F)cc2S1
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8S6J_1_k12
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174
P16110
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKKVVAVVKLQLPAGKATPAPPVGPALGQHGANIMEFVKAFNAATANMGDAIVPVEITIYADRSFTFVTKTP
3CJS_1_k12
0
-2
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139531885
A1W9K6
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COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OC
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SVAHGLAWSYYIGYLRLILPELQARIRTYNQHYLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDILADAPESQNNCRLIAYQEFSLSQEVLRHLRQESVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTADRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCQTLEDIL...
6UKV_1_k12
1
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753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMKKILLVFGTRPEAIKMAPLVRALKARADVDAKVCVTAQHRQMLDQVLSLFDIEPDYDLDLMRQGQTLSDVTTGILHAIGAVFDDLRPDIVLVHGDTTTTLAVSLAAFYRYLPIGHVEAGLRSGDIWSPWPEELNRRVTDAVSSWHFAPTGQARDNLLSEGVPVGSVVMTGNTVIDALHDVKHMLERDDALSREVAARFPFLDPTARMVLITGHRRESFGEPFRNFCEALRTLAHRYRDAQFVYPLHLNPNVREPALALLGGEANIYLIEPQEYLAFVYLMSRSHFIITDSGGIQEEGPALGKPVLVTRDTTERPEAIR...
5DLD_2_k12
0
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244
A0R066
[CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
OCc1ccccc1
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LEFTVSANTNPATDAVRESILANPGFGKYYTDHMVSIDYTVDEGWHNAQVIPYGPIQLDPSAIVLHYGQEIFEGLKAYRWADGSIVSFRPEANAARLQSSARRLAIPELPEEVFIESLRQLIAVDEKWVPPAGGEESLYLRPFVIATEPGLGVRPSNEYRYLLIASPAGAYFKGGIKPVSVWLSHEYVRASPGGTGAAKFGGNYAASLLAQAQAAEMGCDQVVWLDAIERRYVEEMGGMNLFFVFGSGGSARLVTPELSGSLLPGITRDSLLQLATDAGFAVEERKIDVDEWQKKAGAGEITEVFACGTAAVITPVSHVK...
3DTG_3_k12
0
-4.6
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s140
P42556
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3GN2_1_k12
1
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447053
Q5XX01
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8EGW_4_k12
0
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s677
570818
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CC1=C2NCNC2=C(N)NC1
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5CL9_1_k12
0
-4.6
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[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q16873
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdMkSqYwTdWfTpGpAdLaIfTdPdClAdAdEdEfSfKfLfPdIpNdPpLqSlNcSqLfLfRpHqHrNvMqVkYtAkTaTaSsRvSlAvSvLvRqQvKvKqVlTiFdDdRaLfQaVdLdDdDpHlYlRvDvVlLlKvElMlKlAvKlAlSlTvVaKaAfKaLfLdSdIlEqEvAlClKcLfTfPdPcHqSdAdKqSfKpFqGpYgGgAsKvDcVsRnNvLvSpSpRsAlVvNvHlIlRvSvVvWlEvDcLlLlEvDdTqEaTaPaIaDeTkTeIkMhAfKdSiEaVmFaCgVdQdPcRdKdPhAtRdLiIaViFgPgDg...
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVIC...
4JJU_1_k12
0
-3.9
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90655273
A1Z1Q3
[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
MdKaReKaGeIeIeLeAlGeGdSlGdTcRqLaHpPpAvTpLvAvIhSrKpQqLqLdPdVlYqDpKgPgMlIqYlYaPvLvSlTlLcMlLlAlGvIhRqEhIyLeIyIeSyTaPpQvDcTqPvRvFvQcQvLvLcGpDlGvSlNlWlGlLhDgLyQhYyAdVyQdPhSdPpDfGeLpAlQcAcFcLvIrGcEvSvFvIcGdNqDfLkSyAkLyVaLyGsDfNkLhYkYdGaHpDcFsHsEvLvLsGnSvAqSsQpRpQqTaGfAkSeVwFeAkYeHfVdLdDqPqElRcYaGwVaVfEdFaDpQpGvGgKhAtIdSdLtEd...
MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
4B2X_2_k12
0
-4
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