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
s692
Q7SFB0
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CCCO[P@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTSKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACMADIGW...
5IFI_1_k12
1
-8.4
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92964135
P21543
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][S]
N[C@@H]1C=C(CO)C[C@H](O)[C@H]1O
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4E2O_1_k12
2
-5.6
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s299
Q3Z476
[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
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GSRVMVIGGDGYCGWATALHLSKKNYEVCIVDNLVRRLFDHQLGLESLTPIASIHDRISRWKALTGKSIELYVGDICDFEFLAESFKSFEPDSVVHFGEQRSAPYSMIDRSRAVYTQHNNVIGTLNVLFAIKEFGEECHLVKLGAMGEYGTPNIDIEEGYITITHNGRTDTLPYPKQASSFYHLSKVHDSHNIAFTCKAWGIRATDLNQGVVYGVKTDETEMHEELRNRLDYDAVFGTALNRFCVQAAVGHPLTVYGKGGQTRGYLDIRDTVQCVEIAIANPAKAGEFRVFNQFTEQFSVNELASLVTKAGSKLGLDVKK...
1I2C_1_k12
1
-13.2
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s275
Q8NJN3
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C=CCO[P@@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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8V4P_1_k12
1
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174
O08967
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FYU_1_k12
0
-2.5
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s132
P0DTC1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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5QRD_1_k12
1
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753
P38489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Q4O_4_k12
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s753
P54191
[C@@H1][OH0][CH1][=CH1][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][#Branch2]
O[C@H]1CO[C@@H]2OC=C[C@H]21
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3EV6_1_k12
0
-3.9
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221122
P05024
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][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]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
7WYT_1_k12
1
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s613
Q5ZIS0
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CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC
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6MYO_4_k12
2
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4W6T_1_k12
0
-3
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753
P50031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BLW_2_k12
0
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s840
P04058
[C@@H1][Branch2][Ring1][N][NH0][Branch1][C][H][CH0][=CH0][Branch1][=C][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][#C][Branch2][Ring1][S][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][OH0][CH2][CH2][NH0][Branch1][C][CH3][CH1][NH0][Branch1][C][H][CH1]...
CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)O)cc1)C1C=CC=CN1
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6VZL_1_k12
1
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446893
Q38PU7
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NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3CC[C@@H]1C3)NS2(=O)=O
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3H6T_2_k12
1
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s728
P15090
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4YQJ_1_k12
1
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s30
Q9BPX1
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SLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
5TMW_1_k12
1
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6027
Q8A9M2
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P0A6L3
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6LAM_1_k12
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8200
Q7NMD1
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4ZLR_3_k12
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s6
A0A0H2XLA2
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CCN(CC1=CNC2=C(N1)C(N)N[C@@H](N)N2)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
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6RX0_2_k12
1
-9.8
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMcRfPpNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIcDpYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RF9_1_k12
0
-2.1
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50904880
Q9Y697
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O
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PDQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNANHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSD...
4XKW_1_k12
2
-5.7
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s600
O14965
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8SSO_2_k12
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174
P15121
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8FH6_2_k12
0
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753
P42330
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNAGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTV...
4XMU_1_k12
0
-4
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174
Q8CRA9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6W4R_2_k12
0
-3.2
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s80
P00388
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NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)[C@@H]2NCN1
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4Y9R_3_k12
1
-7.7
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s210
P33981
[N@+1][Branch1][C][H][Branch1][C][H][Branch2][Ring1][#Branch1][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH3][NH0][Ring1][O][H][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][=N][CH0][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2...
CCc1ccccc1-c1ccc(C[NH2+]CCC2Nc3cccc(C)c3N2)cc1Cl
GdPwVaPfSdRaAaRpVpYlTaDcVvNvTvHpRdPdScEvYlWaDvYlEvSpHdVdVdEdWaGdNeQcDpDqYkQdLfVdRaKwLdGdRdGdKpYfSwEtVwFtEwAiIaNrInTvNpNrEaKiVkViVkKiIfLgKnPpVpKdKpKsKlIvKsRnElIvKsIlLlEvNlLcRaGpGaPqNqIaIwThLfApDhIwVhKaDhPvVpSpRrTtPtAmLtViFtEhHdVaNpNfTdDdFpKvQvLcYlQqTvLdTaDlYvDlIlRlFlYvMlYlEsIvLlKsAvLlDvYvCvHvSnMsGqIkMaHqRqDaVdKdPpHvNqVw...
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHP...
5OT5_3_k12
1
-10
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s197
P13922
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][O][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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FQSNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFL...
5UUZ_2_k12
1
-8.3
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s74
P42556
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
KdAaPdSqHeVfPaFeLeLeIeGaGqGeTlAlAqFvAlAlAqRvSlIlRcAvRvDqPvGlAhRaVyLeIyVeShElDaPqEdLhPyYfMaRwPqPcLlSlKaEfLlWlFvSaDpDdPpNcVcTlKpTqLcRwFgKpQvKpEiRdShIrYhFpQdPdPcSvFqYeVdSdAnQvDcLqPvHpIdEgNsGgGhVyAhVyLhTyGnKwKhVfVqQeLaDaVpRvDqNqMwVtKaLiNpDvGgSrQiIyThYyEnKfCyLeIyAeThGaGwTaPfRdSdLdSvAqIlDvRpAeGdAvElVqKvSvRqTeTaLaFdRtKdIsGvDs...
KAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGR...
8D3H_2_k12
1
-13.8
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5288845
P10733
[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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3BVU_3_k12
0
-4.1
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s410
P60016
[CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][=CH0][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][P]
C1=CC2=C(NCc3ccco3)NC(c3ccccc3)NC2C=C1
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TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSNSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFY...
5SXN_1_k12
1
-10
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s635
Q9L1E4
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6ZQP_1_k12
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100526
Q9C1S9
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5GIG_3_k12
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s502
Q823J9
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O=CCCCC[C@@H]1SC[C@@H]2NC(O)N[C@@H]21
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3N6R_1_k12
2
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134070
P37484
[CH1][=Branch2][Ring1][P][=CH0][CH2][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][#Branch1][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH1][=CH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][CH0][Ring1][#Branch2][=CH2]
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5H1E_1_k12
1
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753
P47929
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FFX_1_k12
0
-2.9
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9445
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O34925
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8200
O14757
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1XR8_2_k12
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MKASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDNSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
5GHM_1_k12
2
-6.7
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753
P19436
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAvKdKpTdVqTdKpAvDnLvVlDvQvVvAcQvAvTpGvLdKdKsKvDvVsKnAvMvVvDvAvLvLvAvKvVvEvEvAcLqAvNvGqShKwVaQqLdTpGlFfGwTiFkEgVkRdKwRdKpAcRvTvIvPhAiTdQiYdPiAdFiKgPtGdKpAnLvKvDvKvVpKdKd
AAKKTVTKADLVDQVAQATGLKKKDVKAMVDALLAKVEEALANGSKVQLTGFGTFEVRKRKARTIPATQYPAFKPGKALKDKVKK
5EKA_1_k12
0
-2.1
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445395
Q99MN1
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
MdCaLqKwLdNqLpLpDnHfViFfArNhPqFeMeNaAdAaGpVaLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYkMdAdFdPdLfGwSiIfNgSrMrGrLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYvSvKrKhPaLyFeLySeIySaGyLqSeVlEvErNlVlAvMsVlRlRvLcAqPvVsAcQvEpKrGvVhLaLyEeLyNeLqScChPhNyVpPpGvKdPhQgVqAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2M_1_k12
1
-10.3
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753
Q921E6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLECTTLTHHKCGAAIRQ...
6YVJ_1_k12
0
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3776
P19549
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4JRP_1_k12
0
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444205
O06834
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1J07_4_k12
0
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79015
P26664
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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2PVB_2_k12
0
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s666
P06126
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7RYO_2_k12
1
-11.4
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5413
P00968
[N@+1][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][CH2][CH3]
CC[N+](CC)(CC)CC
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MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVINVNSNPATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCALELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAHTMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSPTKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITVAPAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEMNPRVSRSSALASKATGFPIA...
1CE8_1_k12
0
-3.6
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10255
P22756
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C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
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RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWR
4E0X_1_k12
1
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GdPvLpGdSdPpEvFvRlEvPvLlIlAvTvAlVlKvFqLcQpNdSpRvVnRvQvSdPdLpAvTvRsRvAvFvLsKvKvKvGvLdTdDpEvEsInDvLvAsFvQvQnSdGdPvLpGdSdPcEvFpRlEvPvLvIlAvTvAlVlKvFqLcQpNdSpRvVsRvQvSdPdLpAvTvRsRvAvFvLvKvKvKvGpLdTdDvEvEsInDvLvAsFvQvQvSd
GPLGSPEFREPLIATAVKFLQNSRVRQSPLATRRAFLKKKGLTDEEIDLAFQQSGPLGSPEFREPLIATAVKFLQNSRVRQSPLATRRAFLKKKGLTDEEIDLAFQQS
3FF5_1_k12
2
-5.1
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753
Q5HVR3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPRRALLFVILCPVGVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVAPVHRILYKD...
2HGW_3_k12
0
-3.2
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79025
P29476
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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AETRIGVTIYKYDDNFMSVVRKAIEKDAKASPEITLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAPVVIDKARSNDIPIVFYNKEPSRKALDSYDKAYYVGTDSKESGVIQGELIAKHWQANPEWDLNKDGKIQFVLLKGEPGHPDAEARTTYVIKTLNEKGLPTQQLQLDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKTSVPVFGVDALPEALALVKSGQMAGTVLNDANNQAKATFDLAKNLAAGKPAAEGTTWKIENKIVRIPYVGVDKDNLAEFT
5KWS_1_k12
1
-7.5
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174
P22303
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdGdWdEdEdLdTdVdEdLaEdKqDdGpEvGgLrGpFdSdLdGdDdGdGfIdFfVaSqSdVdVpPpGpGdPpAqApRpApGpRhLdRdVgGgDwRgIwLqEdVkNqGpVhSgVcEvGpLpThLvEvEvAvVvKvLvLvRvSpSrGdTdTdViTdLtTdVtLdRdEdRpGdGd
MGWEELTVELEKDGEGLGFSLGDGGIFVSSVVPGGPAARAGRLRVGDRILEVNGVSVEGLTLEEAVKLLRSSGTTVTLTVLRERGG
6NEK_1_k12
0
-2.6
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73330348
Q9ZMY2
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4OJT_1_k12
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753
P20950
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8BT1_1_k12
0
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176
P68082
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4JPD_1_k12
0
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445184
P26769
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5JII_1_k12
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s671
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CC(=O)Nc1cc(S(O)(O)O)cc2cc(S(O)(O)O)cc(O)c12
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1A5W_1_k12
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42627345
P05655
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O=C[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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3BYN_2_k12
2
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8117
P41145
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8JH8_2_k12
0
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s59
Q54450
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5O4N_4_k12
1
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174
Q9RZA4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GGGPTSSEQIMKTGALLLQGFIQDRAGRELALDPVPQDASTKKLSESLKRIGDELDSNMELQRMIAAVDTDSPREVFFRVAADMFSDGNFNWGRVVALFYFASKLVLKALSTKVPELIRTIMGWTLDFLRERLLGWIQDQGGWDGLLSYFGT
4ZII_1_k12
0
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72771098
P51161
[CH3][C@][Branch1][C][CH3][CH2][CH2][CH0][=CH0][OH0][CH2][C@@H1][Branch1][P][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][CH2][CH0][Ring1][S][=CH1][CH1][=CH0][Ring2][Ring1][Ring2][OH0][Ring2][Ring1][=Branch2]
CC1(C)CCc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
CdPqLeMkVeKwVeLaDeApVvRvGrSaPtAlIaNfVkAkMkHwVkFwRfKqAdApDvDrTdWtEhPtFqAfSiGdKaTaShErSrGrEmLdHdGdLrTdTdEqEvEsFpVdEwGgIkYmKkViEwIiDqTvKqSvYsWvKvAvLvGvIaSrPaFdHdErHtAdEmVdViFdTtAaNqDpSvGhPgRwRgYkTyIwAyAkLyLdSdPrYdSdYmSdTiTdAiVdViTgNdCdPqLeMkVeKaVeLaDeApVvRpGrSaPtAqIwNqVwAkMkHwVkFwRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTqShErSrGrEm...
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
4N87_1_k12
2
-5.8
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8172
Q01782
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNASSFYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGPGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSLTRATVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNARRPNSA...
5L42_1_k12
0
-3.3
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s17
Q86TU7
[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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6JAT_2_k12
0
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s198
Q6DPZ9
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CN1CCC(N2C=C(NC3NC4=CC=C(C(=O)N(C)C)NC4=C(OC4(C)CC4)N3)CN2)CC1
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6TI8_1_k12
1
-10.4
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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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EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHG...
4M0E_4_k12
0
-3.5
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996
Q02567
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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4H07_1_k12
0
-4.4
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18609349
P86993
[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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SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGLFEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRWQDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPGDVRIGFSGATGQYETQYIHSWSFSSTSTNSELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPV...
5T5O_1_k12
2
-6.1
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s860
Q6J8F6
[C@@H1][Branch1][Ring1][OH0][H][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][=N][CH2][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][=Branch2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(O)O)O[C@@H]1O
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DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPNDAAEQTKLYQNPTTYISVGTSTLNQRLVPRIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS...
3ZNL_1_k12
0
-4.8
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753
Q9Y253
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KFM_1_k12
0
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s895
Q9H2K2
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CC1=C2C=CC=CC2NC(O)=C1
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3W51_1_k12
1
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8172
P0DTC1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5W4D_5_k12
0
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64960
P42330
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4R5P_2_k12
0
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s705
P11041
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5AXU_3_k12
2
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s407
P19498
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CNC1Nc2cc3c(c(CCNC[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)c2N1)NC(N)NC3=O
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLLTKQSEEGVTFRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGE...
4FPS_2_k12
1
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170453239
P39051
[OH0][=CH0][Branch2][Ring2][P][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=OH0][OH0][Ring2][Ring1][C][NH0...
C[N+]1(CCCc2ccccc2)CCN(C(=O)N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)o2)c2ccc(F)cc2)CC1
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8PF4_5_k12
1
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445395
P0DTC1
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MKRLVYVSKISLEEIQRIGKVSIKNNQRDNITGVLLYLQGLFFQILEGENEKVDKLYKKILVDDRHTNILCLKTEYDITDRMFPNWAMKTINLNENSELMIQPIKSLLQTVTQSHRVLEKYMPARVIYLINQGINPLTVEPQLVEKIIFFSDILAFSTLTEKLPVNEVVILVNRYFSICTRIISAYGGEVTKFIGDCVMASFTKEQGDAAIRTSLDIISELKQLRHHVEATNPLHLLYTGIGLSYGHVIEGNMGSSLKMDHTLLGDAVNVAARLEALTRQLPYALAFTAGVKKCCQAQWTFINLGAHQVEAIEVYTVNEA...
5MBJ_1_k12
2
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139592522
P0AEG4
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CCCCOc1ccc2c(CC(=O)O)coc2c1
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6POH_1_k12
1
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176
P49155
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NRTLTREQVLALAEHIENAELNVHDIGKVTNDFPEMTFADAYDVQWEIRRRKEARGNKIVGLKMGLTSWAKMAQMGVETPIYGFLADYFSVPDGGVVDCSKLIHPKIEAEISVVTKAPLHGPGCHLGDVIAAIDYVIPTVEVIDSRYENFKFDPISVVADNASSTRFITGGRMASLEEVDLRTLGVVMEKNGEVVELGAGAAVLGHPLSSVAMLANLLAERGEHIPAGTFIMTGGITAAVPVAPGDNITVRYQGLGSVSARFI
5D2K_2_k12
0
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753
P04637
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SI1_1_k12
0
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311
P15121
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3ONB_1_k12
2
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679
P00163
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7ABJ_5_k12
0
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s1058
P02754
[CH3][CH1][CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][C][CH3][NH0][CH0][=Branch2][Ring1][Ring2][=CH1][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring1][N][H][NH0][Ring2][Ring1][Branch2][H]
CC1=C(CCC(=O)O)C(C)NC2=CC(c3ccc(Br)cc3)NN21
NdKfLfTaLlDvKnLdDqVqKaGaKwReVeVeMeReVfDeFqNqVaPdMaKdNqNgQaIhTdNdNrQvRsIvKvAlAcVlPvSlIlKvFvCnLlDvNrGhAhKqSeVyVeLyMeSyHaLyGdRaPcDfGaVaPdMdPcDsKhYtSwLcEpPnVvAqVvEvLnKcSvLnLnGvKdDhVeLaFeLeKaDaCqVfGdPdEvVlElKvAcClAqNgPdAgAgGsSyVhIyLyLyEiNhLpRsFvHhVnElEfElGqKwGgKaDdApSvGgNhKiVdKgAhEdPvAvKvIvElArFsRlAvSrLsSlKsLnGiDqVeYyVeNyDa...
NKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKY...
5NP8_3_k12
1
-8.1
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s642
P03951
[C@H1][Branch1][=N][NH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2][Branch2][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1]
CC1=CCNC=C1NC(=O)C[C@@H](c1ccsc1)N1CCC(O)CC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMlLaNpPdNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYvDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDU_2_k12
1
-7.3
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GN3_1_k12
0
-2
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s678
P0A2K1
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7LEV_3_k12
1
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Q9EVR0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5A3B_4_k12
0
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P00396
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KPRYKDPSVPVEERVTDLLGRMTLEEKMSQLIQGDITNWMNETTGEFNLTGLEWSTKMRGGMFYVGYPVPWDYIADNVKKAQDYILQNTTLGIPAIVQTESLHGFLIGNATIYNSPIGFACSFNPELIEKMARLIGQEASALGVNHVMGPVVDLARELRFGRVEETYGEDPFLAGEIGYHYTKGIQSHNISANVKHFVGFSQPEQGLNTAPVHGGERYLRTTWLPSFKRAIMDAGAWSIMSAYHSYDGIPAVADYHTLTEILREEWGYKYWVTSDAGASDRVCTAFKLCRADPIDKEAVTLAILPAGNDVEMGGGSYNFE...
5YOT_2_k12
0
-3.3
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5232593
P20917
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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TKDLIVIGGGINGAGIAADAAGRGLSVLMLEAQDLACATSSASSKLIHGGLRYLEHYEFRLVSEALAEREVLLKMAPHIAFPMRFRLPHRPHLRPAWMIRIGLFMYDHLGKRTSLPGSTGLRFGANSVLKPEIKRGFEYSDCWVDDARLVLANAQMVVRKGGEVLTRTRATSARRENGLWIVEAEDIDTGKKYSWQARGLVNATGPWVKQFFDDGMHLPSPYGIRLIKGSHIVVPRVHTQKQAYILQNEDKRIVFVIPWMDEFSIIGTTDVEYKGDPKAVKIEESEINYLLNVYNTHFKKQLSRDDIVWTYSGVRPLCDD...
2QCU_5_k12
0
-3.1
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159866
P28793
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCOCCO
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MIYEGKAITVTALESGIVELKFDLKGESVNKFNRLTLNELRQAVDAIKADASVKGVIVSSGKDVFIVGADITEFVENFKLPDAELIAGNLEANKIFSDFEDLNVPTVAAINGIALGGGLEMCLAADFRVMADSAKIGLPEVKLGIYPGFGGTVRLPRLIGVDNAVEWIASGKENRAEDALKVSAVDAVVTADKLGAAALDLIKRAISGELDYKAKRQPKLEKLKLNAIEQMMAFETAKGFVAGQAGPNYPAPVEAIKTIQKAANFGRDKALEVEAAGFAKLAKTSASNCLIGLFLNDQELKKKAKVYDKIAKDVKQAAVL...
1WDK_1_k12
0
-4.4
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444205
Q54450
[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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4KPS_1_k12
0
-3.8
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8117
P60016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8PMR_7_k12
0
-3.1
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447053
P84155
[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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VNSNIPTNLRVLRSILENLRSKIQKLESDVSAQMEYCRTPCTVSCNIPVVSGKECEEIIRKGGETSEMYLIQPDSSVKPYRVYCDMNTENGGWTVIQNRQDGSVDFGRKWDPYKQGFGNVATNTDGKNYCGLPGEYWLGNDKISQLTRMGPTELLIEMEDWKGDKVKAHYGGFTVQNEANKYQISVNKYRGTAGNALMDGASQLMGENRTMTIHNGMFFSTYDRDNDGWLTSDPRKQCSKEDGGGWWYNRCHAANPNGRYYWGGQYTWDMAKHGTDDGVVWMNWKGSWYSMRKMSMKIRPFFP
2FFD_2_k12
0
-2.9
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