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
s630
P9WKD3
[NH0][Branch2][Ring1][O][S@][Branch1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][O][CH2][C@@H1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH2][C@H1][Branch1][Ring1][CH2][CH3]...
CC[C@H]1CN(C[C@@H]2C=CC=CN2)C(=O)[C@@H]2CCC[C@H]1N2[S@](N)(O)c1cc(Cl)cc(Cl)c1
GdVkQdVkEaTfIpSfPaGaDpGvRpTaFfPqKdRaGfQkTkVwVwVkHwYkTwGkMaLwEpDvGgKhKtFqDdStSvRvDvRvNvKgPiFdKiFdMgLaGpKpQpEpVaIfRqGqWcEnEvGhVrArQpMgShVaGqQtRwAiKkLmTwIaSwPcDnYrAhYvGeAqTpGaHdPpGpItIgPhPgHrAtTtLmViFmDtViEhLgLhKdLiEd
GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
8CHK_1_k12
1
-8.1
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91827372
Q3Z267
[CH0][=Branch1][C][=OH0][CH2][CH2][C@H1][Branch2][Ring1][C][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][C][CH3][CH3][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1...
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
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STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS
5IGN_1_k12
1
-9.2
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11006
P97438
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGIIPLGASSNQVSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAE
6W86_3_k12
0
-4.1
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174
O96935
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DRGLASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKFEMPFDPQDTHQSRFYLSKKKYVMVPMMSLHHLTIPYFRDEELSCTVVQLNGNASALFILPDQDKMEEVEAMLSQETLSRFFESLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFE...
5OM8_1_k12
0
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444205
P35961
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4RWY_1_k12
2
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753
P0AEB2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MZD_2_k12
0
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s686
Q9W0Y8
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CCCCCCCCCCCCC[C@@H](O)OC[C@@H](CO[P@@](=O)(O)OC)O[C@@H](O)CCCCCCCCCCCCC
MdYlLvRvIlTlNcIvVlEvSdSpFvFnTlKvFvIlIlYvLlIlVvLvNlGlIvTlMvGvLqEvTpSdKpTvFsMcQvSpFcGvVvYvTnTvLvFsNvQvIvVvIlTvIvFlTvIvEsIlIvLsRvIcYsVnHqRpIvSvFqFvKvDdPpWlSnLvFvDsFvFvVlVsAvIlSvLpVpPdTcSdSpGdFdEnIvLsRvVvLsRnVsLvRnLsFcRvLnVlTsAsVdPvQvMnRvKvIvVvScAvLvIvSvVlIvPvGvMcLvSvVlIvAvLvMvTvLvFvFlYqIvFlAlIvMvAqTcQvLpFpGcEvRpFpPvEcWqFn...
MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLDDWSNGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAICVDMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVL...
4MS2_1_k12
0
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174
Q4WCL5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MQLKIYNSLTGEKEDFKPILEGNVGMYVCGPTVYSNVHLGNVRTFLSFDFIYRSLQYIGYKVRYVRNITDAGHLTDRLEKLEPMEIVQKYTVDFHEVLKKFNLLPPTIEPTATGHIIEQIELTKKLIDTGFAYESNGSVYFDVLEYNARGLNYGELSRRNIEQGEKKNPQDFALWKKASPQHIMRWISPWGEGFPGWHLECTAMSTKYLGDKFDIHGGGMDLKFPHHECEIAQGKACNGTEPVNYWMHANMLTMNGQRMSKSTGNYILPMELITGNNSFFEKAFHPSVLRFCFLQAHYRSVLDISNDAMLASEKGFSRLM...
6UJD_1_k12
0
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178
Q8NBK3
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
CC(N)=O
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LAHSKMVPIPAGVFTMGTDDPQIKQDGEAPARRVTIDAFYMDAYEVSNTEFEKFVNSTGYLTEAEKFGDSFVFEGMLAAAPWWLPVKGANWRHPEGPDSTILHRPDHPVLHVSWNDAVAYCTWAGKRLPTEAEWEYSCRGGLHNRLFPWGNKLQPKGQHYANIWQGEFPVTNTGEDGFQGTAPVDAFPPNGYGLYNIVGNAWEWTSDWWTVHHSVEETLNPKGPPSGKDRVKKGGSYMCHRSYCYRYRCAARSQNTPDSSASNLGFRCAADRLP
2AII_2_k12
0
-2.9
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8117
Q8IU60
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QOH_2_k12
0
-4
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176
P00338
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ENLYFQGMQRTGELPAEHVPVILESSGAGDFHLIDSGNGLKLEQYGDYRVVRPEAQALWRPLVPDRVWQNADAIFTGDTGMGRWRFPKEALGETWPLSLLGVEFLGRFTAFRHVGVFPEQIVHWEWLKNAVETADRPLKVLNLFGYTGVASLVAAAAGAEVTHVDASKKAIGWAKENQVLAGLEQAPIRWICEDAMKFIQREERRGSTYDIILTDPPKFGRGTHGEVWQLFDHLPLMLDICREILSPKALGLVLTAYSIRASFYSMHELMRETMRGAGGVVASGELVIREAGLDGKTPGRVLSTSLFSRWEPK
2IGT_1_k12
0
-2.3
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90655273
Q9WMX2
[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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APLAPPLAEDRSYRTWRVEDYVEAWERYHGREMTEDERENLARGCIGVTVVNLNREDLSNPPLNLSFGSLRTAEAVQAALNKIVDTHPSPAQYEAAVAKDPILKRLKNVVKALPSWIDSAKLKASIFSKRFYSWQNPDWSEERAHTTYRPDRETDQVDMSTYRYRARPGYVNFDYGWFDQDTNTWWHANHEEPRMVVYQSTLRHYSRPLQDFDEQVFTVAFAKKDAPLAPPLAEDRSYRTWRVEDYVEAWERYHGREMTEDERENLARGCIGVTVVNLNREDLSNPPLNLSFGSLRTAEAVQAALNKIVDTHPSPAQYEA...
5M6Q_1_k12
2
-5.2
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s591
P0DSE2
[C@@H1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)[C@H](O)c1c[nH]c2ccccc12
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASR
2RHG_1_k12
1
-8.3
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s98
Q939D2
[CH0][=Branch1][C][=OH0][Branch2][Ring2][=N][N+1][Branch1][C][H][=CH0][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][OH0][H][C@H1][Branch2][Ring1]...
CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)[NH+]=C(C[C@@H]2CCNC2=O)[C@H](O)C(=O)NCc2ccccc2)c1=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMlLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLfViQgArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCaYaNrGrSgPtSdGdViYgQmCwAtMqRwPnNlFrTwItKqGdSdFhLdNgGrSrCfGqStVwGtFwNdIdDdYfDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8A4Q_2_k12
1
-7.4
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s167
P00396
[CH0][Branch1][Branch2][NH0][Branch1][Ring2][CH2][SH0][H][H][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][O][OH0][CH0][Branch1][N][C@@H1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][Ring1][=C]
SCNc1ccc2oc(C3NC=CN3)cc2c1
AdPaTqAaPwSaIwDdMcYvGvSqNvNvLqQeFwSeKqIwEfLaAdMaEpTdTfSfGaYqNvDvMgViKdYgHhEqLwAiKkIgKkViKkFtNfQrWqSdGdThShGaDfTkYkNfVkYdFwDqGrVhKtVdAdTmGgAtIdTdGhSgQmTdTiAdSiFdEiYgGhQdGfGaLkYtQfMmEkImEwAhCdDhApTvGgCiShKiSyAhPtVdEiIhTgIyAhDaTqDlGlSrHhLaKaPaLaTaMaNdVeDqPpNlNfKdSdYdNcTfDpPlSlIfVaMeGeTfYeFdVeElWpGcIcYpGpRlDvYaTaVpDsNhMfPp...
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMR...
3ARY_2_k12
1
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679
P49761
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3ATI_1_k12
0
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445675
Q5R4M0
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4R37_2_k12
2
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177
Q8CHT0
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3AR5_4_k12
0
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s626
P35790
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CC1=CNC(O)=C(C)N1
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7DWM_1_k12
2
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753
Q3Z5I8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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9EXG_1_k12
0
-2.7
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s17
P84751
[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
AdSqSaSaFeKaApAvDqLeQdLeEeMfTeTvFfTfDqHwMkLkMkVwEkWfNaDdKsGgWiGdQhPiRyIiQyPgFdQdNdLdTdLaHaPpAqSfScScLpHvYvSqLqQkLfFkEfGdMwKwAwFaKqGfKpDvQrQfViRwLtFfRqPqWlLvNrMlDvRlMqLqRvSlAcMvRvLsCpLhPdShFhDdKsLvErLvLvEsCnIvRqRvLnIcEvVvDvKvDvWqVaPdDhAdApGqTkStLkVkRmPkVmLkIgGqNrEaPnSdLpGdVsSdQdPrRrRiAiLmLiFmVmIiLmChPiVdGdAhYpFdPpGpGpSd...
ASSSFKAADLQLEMTTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLVRPVLIGNEPSLGVSQPRRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENG...
2HHF_1_k12
2
-6.1
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFaPdRwVwKaNfWvEvLvGrSdIiTaYgDfTpLlCqAvQqSfQpQfDdGdPqCdTdPpRvRdCdLpGlSvLdVpLcPrRpKgLlQaTpRePdSpPaGaPqPdPdAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKpRqSrGpShQpAvHsEvEvRvLsQvEvVqEnAvEvVcAvSpTfGvTgYgHdLdRdEpSvEsLvVlFvGqAvKlQvAqWlRqNfAdPqRqCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAlQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1D1Y_1_k12
0
-4
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164575879
O23254
[CH0][Branch2][Ring2][N][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Rin...
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(=O)NCc1ccccc1)C2(C)C)C(C)(C)C
SdGaFdRdKqMdAaFaPdScGdKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVsIlCpNlPdNdYsEvDcLsLpIvRpKdSdNqHvNrFiLwViQgApGdNpVdQtLwRgVfIpGdHwSdMdQqNaCgViLiKiLtKgVtDdTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMlRfPnNlFrTwIiKaGdSdFhLdNpGrSrCfGhStVwGtFwNdIaDdYqDgCyVtShFtChYwMtHwHqMdEa...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7S72_1_k12
1
-7.8
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14762744
Q9I685
[NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][CH2][CH2][C@H1][Ring1][N][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2]
O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
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8CFK_3_k12
2
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8117
P29274
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7PX4_1_k12
0
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679
P17117
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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90655273
O93740
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OS(O)(O)CCN1CCOCC1
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3O2K_1_k12
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753
P46849
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OCC(O)CO
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3TUT_3_k12
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62551
Q6J4G7
[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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6WGT_3_k12
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174
P00469
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QA5_2_k12
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s44
P22303
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SKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLASNDGGWVTGKVIGIDGGACM
1G0N_1_k12
1
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64960
P0AEX9
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95555428
A0A649V088
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3HVF_1_k12
1
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753
E4QP00
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
6A84_2_k12
0
-3.6
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446996
P55097
[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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8V58_1_k12
0
-3.6
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6503
A5A6P1
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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NDQSLRSSLLGLRQLLRELPGDEAPLDALAETVLALLAQYGSLRIAGLYRVRHDRTPEPQPLATLGEMPVLDADDLLVRTCLERGELVSVRSALQVCVPLVDTDGRILALLAVEQMPFFVFNERTFSLLAILAGHIADLLQSDIDAQRFSQYLKRSLLDARDHGLPACLYAFELTDARYGEEVQRLLEGSQRGLDVQLRLRNDEGRRVLLVLLPLTSAEGSQGYLQRLRILFAERFGQARELESLGVRIRQYELDAGNDRQALGHFLFNECGLNDQQVAV
4DMZ_2_k12
0
-2.9
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174
P00467
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdAvLaPaDpFlTqSdDpRlYlKlDvAlYcSlRaIvNlAlIlVlIlEvGlElQqEvAlHlDvNlYlIvAlIvGcTvLlLvPvDvHcVvEvEvLsKnRvLlAsKvMlEsMvRvHlKsKvGlFsTvAvClGcKvNvLsGvVhKhAhDpMnDvFsAnRcEvFlFcAvPqLvRsDvNqFlQvTvAcLsGvQvGsKnTsPlTlCsLlLcIsQnAlLfLqIsElAlFlAlIlSlAlYlHvTqYlIlPvVrSdDdPpFsAsRnKvIsTsEvGvVnVnKvDsEsYvTvHsLnNvYvGsElApWvLlKlAvNcLvEvSvCcRvEvEvLn...
HALPDFTSDRYKDAYSRINAIVIEGEQEAHDNYIAIGTLLPDHVEELKRLAKMEMRHKKGFTACGKNLGVKADMDFAREFFAPLRDNFQTALGQGKTPTCLLIQALLIEAFAISAYHTYIPVSDPFARKITEGVVKDEYTHLNYGEAWLKANLESCREELLEANRENLPLIRRMADQVAGDAAVLQMDKEDLIEDFLIAYQESLTEIGFNTREITRMAAAAL
4PGI_1_k12
0
-3
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753
P29476
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdFwLdKwVwKaNfWqEvTpDrVdViLfTiDfTpLlHcLvKqSfTdLdEdTdGlCaTdEpHvIdCdMpGlSpIpMpLaPsVlRdTfKlDvQvLqFlPvLlAlKlEvFqLlDqQvYvYcSvSvIvKvRqFrGpShKpAvHsMvDvRvLsEvEvVqNnKvEcIcEvSpTqSvTgYdQdLdKdDpTsEsLvIlYvGqAqKlHvAqWlRlNqAaSqRlCdVlGqRnIvQcWsSvKfLeQaVeFaDeAaRqDvCaTaTfAlHvGsMvFlNvYvIvClNvHvVlKqYqAqTpNvKqGqNpLgRgSkAyIkTyIfFyPhQfRdTdDp...
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
3NLZ_2_k12
0
-3.4
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753
K9N638
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4KCR_3_k12
0
-3.5
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8JFV_2_k12
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1JUE_3_k12
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5A4W_2_k12
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7SNU_1_k12
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Q9XB59
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7ZI9_2_k12
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P33006
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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679
P07097
[OH0][=S@@][Branch1][C][CH3][CH3]
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7G07_1_k12
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7PYU_1_k12
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8117
Q96HE7
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7PL1_1_k12
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P9WI81
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NC(CO)(CO)CO
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3ORK_1_k12
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284
P44251
[CH1][=Branch1][C][=OH0][OH0][H]
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1G6T_1_k12
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447053
Q8N6P7
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3DGC_2_k12
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174
P03367
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3V7B_1_k12
0
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70143
Q94521
[CH2][Branch1][O][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC(=O)NCCc1ccccc1
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PYTIELIQPEDGEAVIAMLKTFFFKDDPLNTFLDLGECKELEKYSLKPLPDNCSYKAVNKKGEIIGVFLNGLMRRPSPDDVPEKAADSCEHPKFKKILSLMDHVEEQFNIFDVYPDEELILDGKILSVDTNYRGLGIAGRLTERAYEYMRENGINVYHVLCSSHYSARVMEKLGFHEVFRMQFADYKPQGEVVFKPAAPHVGIQVMAKEV
5GIH_2_k12
2
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13254
P0AES8
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Oc1ccc(Oc2ccccc2)cc1
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5Z4O_1_k12
1
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s768
O06553
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OS(O)(O)CCCN1CCOCC1
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4N10_1_k12
0
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439709
P41145
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1NJX_2_k12
0
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444205
Q9AGP8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5C5C_2_k12
0
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s715
P12425
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][Ri...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
AdKaYaTdRpEvDrIvEvKvLcVcKvEvEqNvVaKqYkIeRwLqQwFaTaDaIlLqGqTdIiKdNtVdEmIdPtVvSvQcLvGvKcAqLqDvNfKnVdMkFdDfGpSlScIsElGpFpVpRrIdEdEtSaDiMkYiLwYhPfDdLrNnTaFwVwIwFqPpWdTaAdEpKpGgKtVyAiRyFtIhCtDfIiYdNhPpDpGrTdPgFdElGrDgPlRqNvNlLlKvRvIlLvKvEvMvEvDvLvGfFfSdDfFkNkLkGkPkEwPwEkFkFfLkFaKaLaDdEpKvGlEdPgTdLrEhLtNpDfKfGdGaYpFqDdLpAaPd...
AKYTREDIEKLVKEENVKYIRLQFTDILGTIKNVEIPVSQLGKALDNKVMFDGSSIEGFVRIEESDMYLYPDLNTFVIFPWTAEKGKVARFICDIYNPDGTPFEGDPRNNLKRILKEMEDLGFSDFNLGPEPEFFLFKLDEKGEPTLELNDKGGYFDLAPTDLGENCRRDIVLELEEMGFEIEASHHEVAPGQHEIDFKYAGAVRSCDDIQTFKLVVKTIARKHGLHATFMPKPLFGVNGSGMHCNLSLFKNGVNAFFDENADLQLSETAKHFIAGIVKHATSFTAVTNPTVNSYKRLVPGYEAPCYVAWSAQNRSPLIR...
4LNK_2_k12
1
-8.4
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8058
P29563
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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MNLLSQVSFWVGCGILAFGSIVFGLGAWNAKRQSWEEFYIVHFTVTTVAACAYLAMAMGQGEITLQNTDLAAEGVRHIYWARYCDWIVTTPLILFSICRLSKVRGTMIAGIIMSDVLMIITGAIAAFSFAPERYVWYIVSCMFEVAIFVILLGAVRTSAMRQHYDVKNLFNLVFTVFSIYFWAYPIVWILGQKGVGLYGTGVESLLIMLLDITAKVFYGFLLLRDRETLQRMGQLS
8H79_3_k12
0
-2.6
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGV_2_k12
0
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447053
P08709
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1W0Y_3_k12
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s619
Q8CDM1
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3N67_3_k12
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225936
P00791
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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4AM9_1_k12
0
-2.7
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s717
P23458
[ClH0][CH0][=CH1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring2][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][O][NH0][Branch1][C][H][CH0][Ring2][Ring1][C][=CH0][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][C@@H1][CH2][CH2][NH0...
COc1cc(F)c(C2NC3=C(NCC4CCNCC4)C(Cl)=CNC3N2)cc1OC
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VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKNHIADLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
5E1E_2_k12
1
-8.9
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753
P32882
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdAlPqTpTdAfGfAqGfWfDqAcGqVqGqAhLwVgNfPaSdRlRaRfGeGaTeLaRfLaVeSeSqAaDdVfDpSfLlDqPlAaRaTeYdYqVlWlVvWqLlLvQlRqLqLfNfRwTfLqMwAaYqPaTlDgPnGhPlAsGsLqVpPtAaPgDfLqAfEpGgPaGwEdVdSdDpGlGqRqTkWtTkYtRfLgRdRpGdLaRaYwDlDvGrTdPgIqTfSpDvDqVlRqHlAlVlQlRlVlFlAcQcDvVqLrPhGhGhPdTnYpLvIqPqLfLqDaDdPpEvRhPgYrPnGgPcYvRvTdDvEpPgLrRpSqVwLdTrPp...
PAPTTAGAGWDAGVGALVNPSRRRGGTLRLVSSADVDSLDPARTYYVWVWLLQRLLNRTLMAYPTDPGPAGLVPAPDLAEGPGEVSDGGRTWTYRLRRGLRYDDGTPITSDDVRHAVQRVFAQDVLPGGPTYLIPLLDDPERPYPGPYRTDEPLRSVLTPDEHTIVFRLTRPFSDFDHLMAQPCAAPVPRRSDTGADYGRDPRSSGPYRVARHEPDTLLHLERNPHWDRATDPIRPALPDRVELTIGLDVDVLDARLIAGEFDINLEGRGLQHAAQRRATADEVLRSHTDNPRTSFLHFVAMQPHIPPFDNVHVRRAVQY...
2WOK_1_k12
0
-4
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s584
Q9ZGH7
[NH0][Branch1][C][CH3][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][NH0][Ring1][#C][H]
CN1NC(CO)=C[C@H]1c1ccccc1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAI_1_k12
0
-4.9
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64689
Q99685
[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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MTDQAFVTLTTNDAYAKGALVLGSSLKQHRTTRRLVVLATPQVSDSMRKVLETVFDEVIMVDVLDSGDSAHLTLMKRPELGVTLTKLHCWSLTQYSKCVFMDADTLVLANIDDLFDREELSAAPDPGWPDCFNSGVFVYQPSVETYNQLLHLASEQGSFDGGDQGILNTFFSSWATTDIRKHLPFIYNLSSISIFSYLPAFKVFGASAKVVHFLGRVKPWNYTYDPKTKSVKSEAHDPNMTHPEFLILWWNIFTTNVLPLLQ
3U2W_3_k12
2
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8117
Q9KI21
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GLLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFWPPIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIENHPDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDLTTDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSSEIAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAVEEIVRWASPVVYMRRTLSQD...
8FLO_2_k12
0
-3.2
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12391
Q57556
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
MdVlIvLlGlVvGvYlFqLvLlGlLvIvLlLlYqYvGlSlDlWlFqVlLqGlSlEvRlIvAcRvHvFqNvVfSaNlFlVlIsGlAlTpVvMvAlIlGlTlScLpPlElIqLvTqSlAlYvAcSlYlMvHvAnPlGlIlSlIvGlNlAlIlGvSlClIlCcNlIlGqLpVqLlGlLvSlAqIaIlSaPwIfIaVaDdKdNvLvQlKvNlIlLvVvYlLlLvFlVlIvFvAlAlVvIvGcIpDqGfFaSaWlIvDnGlVvVvLlLlIvLvFlIvIvYsLsRvWvTsVcKvNvGgSgAdKpNdNdPpSsVnVvFsSsLvVvLs...
MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRMGGG
5HYA_1_k12
0
-4.2
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s592
Q32S26
[C@H1][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][C@@H1][Branch1][Ring2][CH2][CH2][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1...
CCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)O[C@H](O)CCC
QdPqGcLlAvEvLvRvRvRvVcQvEvAvGvVpPdQcTdPlQdPhLpTdDsAlFvLlLvRlFlLcRlAlRvDvFnDdLnDvLlAsWvRvLlMvKvNlYqYvKvWlRcAvEvCcPvElLqSqAqDaLlRqPcRvSlIcLlGvLlLlKvAlGlYqHkGfVwLwRpSaRaDaSpTqGlSaRtVeLiIeYgReIcAqYsWdDdPlKvVrFdTaApYsDsVvFsRsVvSvLvInTvSqEvLvIcVsQsEdVpEsTcQsRnNrGfVyKaAyIeFyDnLcEpGnWpQdVpSsHnAvFvQrIcTdPpSvVnAvKvKsIvAvAsVcLvTv...
QPGLAELRRRVQEAGVPQTPQPLTDAFLLRFLRARDFDLDLAWRLMKNYYKWRAECPELSADLRPRSILGLLKAGYHGVLRSRDSTGSRVLIYRIAYWDPKVFTAYDVFRVSLITSELIVQEVETQRNGVKAIFDLEGWQVSHAFQITPSVAKKIAAVLTDSFPLKVRGIHLINEPVIFHAVFSMIKPFLTEKIKDRIHLHGNNYKSSMLQHFPDILPREYGGKEFSMEDICQEWTNFIMKSEDYLSSISE
3W67_2_k12
2
-6.7
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174
Q4DA80
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdSfLpAlLlSvLdTdAlDvQrMlVlSvAlLlLvDvAlEdPfPdIfLdYaSwEpYpDdPpTdRqPdFqSaEqAlSvMvMvGvLrLlTlNvLlAlDvRvEvLlVvHsMvIlNsWsAqKvRsVnPgGlFlVvDvLdTpLpHvDvQlVvHqLlLcElCqAqWvLqElIlLlMlIlGvLqVlWqRvScMlEvHpPqGqKwLtLcFnAgPpNnLhLiLdDhRlNnQsGlKvCnVaEpGpMrVsEvIlFrDvMlLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsEnFsVsClLvKsSnIlIsLsLlNpSrGcVdYvTvFpKdDv...
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
5JMM_2_k12
0
-2.4
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6503
Q939D2
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NC(CO)(CO)CO
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5SW5_2_k12
0
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s629
O43613
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COc1ccc(F)c(F)c1C(=O)C1=C(N)NC(NC2CCN(S(C)(=O)=O)CC2)NC1
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2FVD_1_k12
1
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FAZ_1_k12
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Q8I5R7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7VC1_2_k12
0
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Q3JLL8
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5JA8_1_k12
0
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174
P9WIL5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4X3P_2_k12
0
-2
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753
P45359
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TYETILVERDQRVGIITLNRPQALNALNSQVMNEVTSAATELDDDPDIGAIIITGSAKAFAAGADIKEMADLTFADAFTADFFATWGKLAAVRTPTIAAVAGYALGGGCELAMMCDVLIAADTAKFGQPEIKLGVLPGMGGSQRLTRAIGKAKAMDLILTGRTMDAAEAERSGLVSRVVPADDLLTEARATATTISQMSASAARMAKEAVNRAFESSLSEGLLYERRLFHSAFATEDQSEGMAAFIEKRAPQFMTYETILVERDQRVGIITLNRPQALNALNSQVMNEVTSAATELDDDPDIGAIIITGSAKAFAAGADI...
3Q0G_1_k12
0
-3.7
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRDCLDVLLSGQQDDGVYSVFPTHYPAGFQVYCDMRTDGGGWTVFQRREDGSVNFFRGWDAYRDGFGRLTGEHWLGLKRIHALTTQAAYELHVDLEDFENGTAYARYGSFGVGLFSVDPEEDGYPLTVADYSGTAGDSLLKHSGMRFTTKDRDSDHSENNCAAFYRGAWWYRNCHTSNLNGQYLRGAHASYADGVEWSSWTGWQYSLKFSEMKIRPV
6ZR0_2_k12
0
-3.6
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753
Q8BH60
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYVGPIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQQRGEIEFEVVYV
7JZO_2_k12
0
-2.8
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344600
Q97VT7
[CH3][NH0][CH1][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][Ring1][#C]
Cn1cc(CCC(=O)O)c2ccccc21
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5RTT_1_k12
2
-6.6
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91995966
P18031
[CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][CH0][=CH1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][#Branch2][CH1][=CH0][Ring2][Ring1][#Branch1][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][...
Cc1cccc(C(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2N2CCN(C)CC2)c1
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
5EAM_2_k12
1
-11.4
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679
P04191
[OH0][=S@@][Branch1][C][CH3][CH3]
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5D0R_3_k12
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s16
Q8NK89
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8HW0_2_k12
1
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5DL9_2_k12
0
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311
P29473
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSGRDVVALIRKAIQIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDP...
5HG1_1_k12
2
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s665
Q13363
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][=Branch2][NH0][Branch1][C][CH3][CH2][CH2][OH0][CH3][=CH1][Ring2][Ring1][#Branch2]
COCCN(C)C1=CNCC(CCC2C=C(C)C=C(N)N2)=C1
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5FW0_1_k12
1
-8.7
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MER_3_k12
0
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177
Q9X192
[CH1][=Branch1][C][=OH0][CH3]
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6P0Z_1_k12
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A0A0F6BAS6
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4MUQ_2_k12
0
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679
Q04771
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S8A_3_k12
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16122556
P25321
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O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
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2E9D_1_k12
1
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169501677
O14965
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Cc1c(C(=O)O)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
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8C1D_2_k12
1
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s208
Q9Y3E1
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753
Q8GTR4
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2Y5E_1_k12
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