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
s173
P00396
[C@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@@H1][Branch2][Branch1][Branch1][OH0][C@H1][C@H1][B...
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
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PTINQLVRKGREKVRKKSKVPALKGAPFRRGVCTVVRTVTPKKPNSALRKVAKVRLTSGYEVTAYIPGEGHNLQEHSVVLIRGGRVKLPGVRYHIVRGVYDAAGVKDRKKSRSKYGTKKPKEAA
4DR5_1_k12
0
-3.1
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s663
Q948T6
[CH1][=CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][O][CH1][=CH0][CH0][=Branch1][P][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][SH0][NH0][Ring1][O][H][NH0][Ring2][Ring1][O][H]
COc1cc(C2=CNC3=C(N4CCOCC4)SNC3=C2)ccc1N
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4Y8D_2_k12
1
-8.2
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s150
I6X8D2
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N[C@@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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3LSZ_3_k12
2
-5.9
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284
O87489
[CH1][=Branch1][C][=OH0][OH0][H]
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6V4W_1_k12
0
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221493
Q04771
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2EIL_1_k12
1
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176
B7NH49
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6BC8_1_k12
0
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3NJQ_1_k12
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444885
Q62230
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1QFO_2_k12
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447053
Q8Y8D7
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6MFP_2_k12
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679
P00772
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8B04_2_k12
0
-2
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753
P03437
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPDISRVSHIFFSTKDKKRSDVLDQAKNILSQIRSKKITFEEAVRKYSNDESSKAKNGDLGFLSRGDQNAQNLLGADFVKEVFNFNKGDISSPIASKEGFHIVKVTEKYARPHRDA
8SOT_1_k12
0
-2.6
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753
706827
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTaIeReLeVeIeVeEqPeEaGeAlYlNlLvGlFlIlAlRqLlVcKvNvFlLvIhDpEaFyYeVyVeNnPhKnAdDdIpNvEsAsIvKvFnSnAvKvGsSvEvVcIsEvKpMhMyKhIyThNpNdFdDvDvArIdRpDpVwDdLfKeIeAeTeSdSwIpAvDvSdIdRePlIvDvLpEcRvLvIcKpDpKtKyVyAyFyIyFwGyRyEqSvVpGiLdTdRpEvEsIvAvKpShDpFgLyLyFaIyPdAdNdPpEvYdPrVdLdNgLrSnHvAvVvGnIvVsLsYvEsLvWsRvNd
MTIRLVIVEPEGAYNLGFIARLVKNFLIDEFYVVNPKADINEAIKFSAKGSEVIEKMMKITNNFDDAIRDVDLKIATSSIADSIRPIDLERLIKDKKVAFIFGRESVGLTREEIAKSDFLLFIPANPEYPVLNLSHAVGIVLYELWRN
4CNG_2_k12
0
-2.7
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221493
P00415
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5ZCP_7_k12
2
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3776
P18670
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4R6P_1_k12
0
-3.3
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177
P27487
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4X5K_2_k12
0
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446996
Q56310
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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EVKLEESGGGLVQPGGSMKLSCAASGFTFSDAWMDWVRQSPEKGLEWVAEIGNKGNNHATYYAESVKGRFTVSRDDSKSRVYLQMNSLRVEDTGTYYCTTRFAYWGQGTLVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKDIKMTQSPSSMYASLGERVTITCKASQDINSYLSWFQQKPGKSPKTLIYRANRLVDGVPSRFSGSGSGQDYSLTISSLEYEDMGIYYCLQYDEFPRTFGGGTKL...
6XTG_1_k12
0
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753
A5HBD5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S7X_1_k12
0
-2.9
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284
Q07889
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6D55_1_k12
0
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444205
Q9Y233
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
3TI5_3_k12
0
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90655273
P02768
[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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7BDQ_2_k12
0
-4.2
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284
Q9F7E0
[CH1][=Branch1][C][=OH0][OH0][H]
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7SI5_2_k12
0
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8134
Q5SJ65
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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4KR5_2_k12
0
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s855
O94197
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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3B30_2_k12
0
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11036532
192783
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6VI4_2_k12
2
-6.9
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439284
P9WQD9
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1HKB_2_k12
2
-6.9
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5288845
P58154
[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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KDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQNALVTHDGSVQYLPAQRLSFMCDPTGVDSEEGATCAVKFGSWSYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVRFYECCKEPYPDVNLVVKFRERRDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPV...
3T4M_1_k12
0
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s881
P28062
[C@H1][Branch2][Ring1][N][CH2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C][Branch2][Ring1][P][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
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KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHHHHTQVEQSPQSLVVRQGENSVLQCNYS...
3ARB_4_k12
1
-8.8
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447053
P22303
[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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DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLV...
8AEN_2_k12
0
-4
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174
P78356
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3WWP_1_k12
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s904
P00430
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3LF0_1_k12
1
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8117
Q5JH47
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7C0T_4_k12
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125132
P11229
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWTGAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEKGPEVREYREKVE...
6QZS_1_k12
0
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8117
P01854
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5MOL_4_k12
0
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8117
P72827
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4B83_4_k12
0
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4867
P12944
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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3E5P_4_k12
0
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s730
B2RWS6
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SKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKEQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQS
6PGU_1_k12
1
-8.3
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447315
Q08603
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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HMASATINLSAEKQVIRGFGGMNHPVWISDLTPQQRDTAFGNGEGQLGFTILRIHVDENRNNWSKEVATARRAIELGAIVSASPWNPPSNMVETFTRNGVPNQKRLRYDKYGDYVQHLNDFVAYMKSNGVDLYAISVQNEPDYAHEWTWWTPQEMLRFMRDYAGQINCRVMAPESFQYLKNMSDPILNDPQALANLDILGAHFYGTTVNNMPYPLFEQKGAGKELWMTEVYVPNSDSNSADRWPEALEVAHNMHNALVEGNFQAYVWWYIRRSYGPMKEDGTISKRGYMMAHYSKFVRPGYVRVDATKNPTYNVYLSACK...
4UQC_1_k12
0
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174
Q9KM24
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KB9_2_k12
0
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867
P9WFY1
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5TCI_3_k12
0
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P26840
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5CFB_1_k12
1
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7469
P33334
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CC(=O)c1ccc(O)cc1
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7FKN_1_k12
0
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753
Q95460
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UN3_1_k12
0
-4.2
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5054
P02945
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2]
Oc1cccc(O)c1
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TLPTTASSSTAVASSQLDQLANFAYNVTTDSVAGCTLQNLRVRRDWRAFSKTQKKDYINSVLCLQKLPSRTPAHLAPGARTRYDDFVATHINQTQIIHYTGTFLAWHRYFIYEFEQALRDECSYTGDYPYWNWGADADNMEKSQVFDGSETSMSGNGEYIPNQGDIKLLLGNYPAIDLPPGSGGGCVTSGPFKDYKLNLGPAALSLPGGNMTAAANPLTYNPRCMKRSLTTEILQRYNTFPKIVELILDSDDIWDFQMTMQGVPGSGSIGVHGGGHYSMGGDPGRDVYVSPGDTAFWLHHGMIDRVWWIWQNLDLRKRQN...
6GSG_4_k12
2
-5.4
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s48
Q70LL3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
KdMqEaSaRdIaKdDdIlSvLlAqEvFvGlLvQvDvMlEvIvAlKvTlDqMlMlGlLlVvEvLlQlRvKvYqRlDvSvKlPlLcKaGpAfReIeTfGeSaLaHqLqTfIsElTvSlVsLlVlEqTsLnYlEsLsGhAyEaIyReWyCeSyCnNdIqYaSqThQdDrHnAsAvAsAnLcVnKvKvNvIsAyThVyFyAyWyKhNrEdTdIlElDsYrWlVvCrLlNvDvAsMqTqWdRdNvPcIsCeGgPgNlLeIyVeDyDeGqGqDpAnTvLvIlLlHlEvGlVlKvAqElIvEvYcEvKvYvNvKhIrPdEvYvLlEv...
KMESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARITGSLHLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVFAWKNETIEDYWVCLNDAMTWRNPICGPNLIVDDGGDATLILHEGVKAEIEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWRGMLKDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYGCRQSLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEIDPICALQASMEGYQVSVLEDVVSEADI...
5HM8_2_k12
1
-12.8
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s640
P0DMN0
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
RdPdPaLwEdYdVdKpGrVaPtLaIqKvYqFlAvEvAlLlGvPvLlQlSpFdQaAdRdPlDlDeLeLeIeNeTeYaPpKpSqGqTrTlWlVvSlQlIlLvDvMcIvYvQvGqGlDdLpEvKvClNlRpAfPaIsYcVlRqVaPpFeLqErVdNrDdPdGpEdPaSgGsLsErTsLvKvDpThPdPpPpRhLyIyKySyHhLaPaLvAvLsLdPhQcTnLcLvDvQsKlVhKaVyVeYyVeAgReNpPlKlDvVrAlVvSlYvYlHlFqHcRvMfEfKlAsHfPdEnPcGpTdWsDvSsFnLlEvKcFqMlAvGqEnVgSh...
RPPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLINTYPKSGTTWVSQILDMIYQGGDLEKCNRAPIYVRVPFLEVNDPGEPSGLETLKDTPPPRLIKSHLPLALLPQTLLDQKVKVVYVARNPKDVAVSYYHFHRMEKAHPEPGTWDSFLEKFMAGEVSYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKILEFVGRSLPEETMDFMVQHTSFKEMKKNPMTNYTTVPQELMDHSISPFMRKGMAGDWKTTFTVAQNERFDADYAEKMAGCSLSFRSEL
2A3R_1_k12
1
-11.3
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753
P02883
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MXR_1_k12
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753
Q06365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5Z9T_2_k12
0
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s727
P03951
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CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
GdFdRdKfMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIlCdTdAvEvDcMqLqNpPhNpYsEvDvLsLvIvRvKdSdNqHvSrFmLwViQdAqGpNnVdQtLwRrVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlHrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDrCyViShFtCaYw...
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS
6XHO_1_k12
1
-7.9
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284
P30363
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
KdKaKeVeAeLeIeTeTaGaGaAlIqAqSwRdKfTdSpGrRdLtAdAfGrApIrSfGqPvEnLsAvEvMlCqSpLaPdEpDvVyQhIyDhVyYdPyAlFyQgLgPaSqMvHpIdTdFlQvHsLlLvEsLvKlQvTvVlEvRvVvFvQvDpGvSrYhDqGfVyVeVyTeHhGhTpDpTcLqElElTsAqYlFlLqDlLaTaLpQdDdEqRqPeVyVeVyTeGySwQlRhAhPsEpQdQvGpTtDcAsYnTvNqIvRrHlArVvYlTvAsCnSdPpDvIcKgGpAqGgTyVwVyVgFfNpEfRfIiFaNrAsRqYfVkKdKq...
KKKVALITTGGAIASRKTSGRLAAGAISGPELAEMCSLPEDVQIDVYPAFQLPSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDLTLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFNERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQLQRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDIEQALHQGVYIVITTSAEEGEVYTTYDYAGSSYDLAKKGVILGKDYDSKKARMKLAVLLASYEEGIKDKFCK...
7C8X_1_k12
0
-2.9
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753
Q60187
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGaPdLkIfFkVwEfKdTdEdPdVdGdYfNqEfIwVeNwIeKqMeGqDvGrTdViRwRiGfQgVwLfDfSdSdApDtImVtViVtQgVtFdEpGpVvIpFhTyGtEyTgLlKwLqPqAaSdVqDvLlLqGlRfIeLaSaGlSsGqEhPgRpDpGpGdPdRrIrVhPhDpQgLtLhDtIqNlGqApApMpNqPwYaAdRpLdPfPfKfDaFfIkQaTlGlIaSlTlIcDcGqTaNaTtLdVtRfGqQaKeLaPeIaFeSaAaSpGpLaPcHpAvElIsAlLlQsIsAlRlQfAiSdVrPpGpSaEpSaAaFeAaVeVeFe...
AGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEGVIFTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYARLPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPHAEIALQIARQASVPGSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVERIVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGAARNEVPGRRGYPGYMYTDLATLYERAGIVKGAKGSVTQIPILSMPGDDITHPIPDLSGYITEGQIVVARELHRKGIYPP...
3TIV_1_k12
0
-3.6
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11321141
P23724
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1Y7V_1_k12
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s258
Q9ESU6
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7LA9_2_k12
1
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444205
Q55434
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6RBC_1_k12
0
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753
Q9GK12
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTMKFICTTGKLPVPWPTLVTTLVLCFARYPDHMKQHDFFKSAMPEGYVQERTISFEDDGYYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNLNSHNAYITADKQKNGIRSNFKIRLNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQNALSKDPNEKRDHMVLLEFVTASGIT
7A7Q_3_k12
0
-3.4
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5288834
P07221
[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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3TRQ_2_k12
0
-4
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5324484
P00692
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][Ring1][O]
C[C@@H]1C[C@H](O)[C@@H](O)CO1
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1E3Z_2_k12
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s398
P37508
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1IN7_2_k12
1
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8179
Q04830
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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3WMR_2_k12
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24755524
Q04609
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OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
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2HHS_2_k12
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s642
Q5R5H1
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O=C1C=CC2NNC(C3CC3)=C2N1c1ccc(OC(F)F)cc1
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8QE0_1_k12
2
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155435321
P21836
[ClH0][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH0][=CH0][Ring1][=Branch2][SH0][CH0][Branch1][C][FH0][=CH1][Ring1][=Branch1]
O=C(O)c1sc2cc(F)sc2c1Cl
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8F4Q_2_k12
2
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92974145
P11838
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4NV1_2_k12
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s14
P0C024
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O=C(Cc1cccc(O)c1)NC1=CNCC=C1
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5QH0_3_k12
2
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174
O70589
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OAL_1_k12
0
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867
P31040
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6VAX_5_k12
0
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444205
P0DTC2
[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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6YZ5_3_k12
0
-4.5
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753
P09382
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UXD_1_k12
0
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8222
Q9UGP5
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6TXI_2_k12
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446996
P0DOX5
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1V6K_2_k12
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311
P30405
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1UN4_1_k12
0
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12435249
A0A172J1V3
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O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21
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8BIB_2_k12
1
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808207
O54438
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COc1ccccc1NC(=O)N1CCCc2ccccc21
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4BO4_1_k12
1
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4DST_3_k12
0
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447053
O11283
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6NSG_3_k12
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8357
Q68T42
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COc1cc(C(=O)O)cc(OC)c1OC
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7GNW_2_k12
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13455857
P41595
[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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7ESN_2_k12
2
-5.3
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5997
P29274
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSADLEDNWETLNDNLKVIEKADNA...
5OLZ_3_k12
1
-7.3
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s156
P0DTC1
[NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][NH0][Ring1][#C][H][Branch1][C][H][C@H1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1...
O=C(N[C@@H]1c2cccc(O)c2C[C@@H]1C(=O)O)C1=CNC(NC2CCOCC2)=CN1
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SQC_2_k12
1
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174
Q96PD4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8BTI_2_k12
0
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s139
P9WKZ3
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1P8H_2_k12
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8172
Q6B0I6
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OCCOCCOCCO
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3TB0_2_k12
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P29678
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6OLQ_1_k12
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s503
Q8JUX6
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C[C@@H]1CN(C(=O)C2=CNSN2)[C@H](C)CO1
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7H7K_1_k12
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284
P29274
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYN
7G9J_2_k12
0
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6581
P9WNY5
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH1][=CH2][OH0][H]
C=CC(=O)O
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TTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRARAMMTTIAFLGLGNMGAPMSANLVGAGHVVR...
5Y8G_1_k12
0
-3.5
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445395
P29473
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3KFT_1_k12
1
-9.6
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P02945
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8CK7_2_k12
0
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s624
P9WN39
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3HNH_1_k12
1
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444205
Q65900
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2I35_1_k12
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177
P02246
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7XFX_2_k12
0
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46184319
P9WFX5
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COc1cccc2c1cc(C(=O)O)c1c(C(=O)O)cc3c(c12)OCO3
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3R6C_1_k12
1
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s672
P83791
[CH2][Branch2][Ring2][=Branch2][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][C...
CC(=CCCC(C)CCCC(C)CCCC(C)CCC[C@H](C)CCC1=CC(=O)C(C)=C(C)C1=O)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
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1VF5_2_k12
2
-6.4
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