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
174
O26232
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDIGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS
4KF1_2_k12
0
-2
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702
P11838
[OH0][Branch1][C][H][CH2][CH3]
CCO
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GSGEADMDFLRNLFSQKERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESPPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
3ZGO_3_k12
0
-2
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s651
E5D8F2
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HEFVRALIKRNCHVITTSKGEFNMLGIHDNCAVVPTHAECGDSVTIDGREVRVLKQCILTDTNDTDTEITLLWLDQNEKFRDIRRFIPEHQREWSNMHLATNVTKFPMLDVEVGTVIPYGEVNLSGNPTCRLLKYNYPTKPGQCGGVIANTGNIVAIHVGGNGRVGYGAALLRKYFA
6KU8_1_k12
1
-7.6
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A0A0R6L508
[OH0][=S@][Branch1][C][CH3][CH3]
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7H5C_1_k12
0
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8222
P0CJ83
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6TXL_2_k12
2
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23127840
P96074
[CH2][Branch1][Branch1][SH0][CH2][CH1][=OH0][CH2][NH0][Branch1][C][H][H]
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7YF6_1_k12
0
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445184
Q59140
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s269
Q28811
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5B4L_1_k12
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72940
Q02127
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2V51_2_k12
1
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439427
P05024
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6U77_2_k12
2
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753
Q58938
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MD3_1_k12
0
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7156966
Q8IU60
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1AY2_3_k12
0
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243
Q5R651
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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7ZIT_1_k12
0
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s205
Q3Z4S6
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2IOP_1_k12
1
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284
P07949
[CH1][=Branch1][C][=OH0][OH0][H]
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2X2L_2_k12
0
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444205
P9WNP5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WH9_2_k12
0
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174
P36911
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SDR_1_k12
0
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s606
P08473
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=CN(CCO)CCO
AdIfPaSaGlIfDdLqSpHqIaDdApDpApRaPcQlDfDfLvFlGcHrVrNhGvRnWvLvAvEdHpEdIdPdAlDaRdAfTkDdGaAlFqRvSvLlFlDvRvAlElTvQvVlRlDvLvIlIvQvAlSqQvApGpAdAdVfGqTdDpAsQvRqIsGnDlLlYlAlSlFqLvDpEqEvAlVqEaRvAcGaVlQvPvLvHpDvElLlAvTqIlDvSvAqApDaAqTvEsLnAlAlAsLvGlTlLvQvRlAqGpVfGdGdGqIwGdVwYfVkDaTaDqSqKaDdSlTwRaYiLfViHeFiTdQgSdGlIdGdLdPlDaElScYc...
AIPSGIDLSHIDADARPQDDLFGHVNGRWLAEHEIPADRATDGAFRSLFDRAETQVRDLIIQASQAGAAVGTDAQRIGDLYASFLDEEAVERAGVQPLHDELATIDSAADATELAAALGTLQRAGVGGGIGVYVDTDSKDSTRYLVHFTQSGIGLPDESYYRDEQHAAVLAAYPGHIARMFGLVYGGESRDHAKTADRIVALETKLADAHWDVVKRRDADLGYNLRTFAQLQTEGAGFDWVSWVTALGSAPDAMTELVVRQPDYLVTFASLWASVNVEDWKCWARWRLIRARAPWLTRALVAEDFEFYGRTLTGAQQLRD...
3ZUK_3_k12
0
-3.9
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254
P00693
[CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][S]
Oc1cccc(-c2ccccc2)c1O
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MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNIN
3ZV5_2_k12
1
-7.2
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445184
P11838
[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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NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
5QJ3_4_k12
0
-4
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177
P18188
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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7NFB_2_k12
0
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62551
P59206
[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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7POD_5_k12
0
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90655273
P0A1B9
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OS(O)(O)CCN1CCOCC1
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5J4V_2_k12
0
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1567
O27481
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMAQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1C64_1_k12
0
-2
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s576
P43490
[CH0][Branch2][Ring1][Branch1][SH0][CH0][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH1][=CH1][CH1][=CH1][Ring1][O][=CH1][CH1][CH0][=Branch2][Ring1][#Branch1][=CH0][Branch1][N][CH1][=CH1][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][NH0][Branch1][C][H][NH0][Ring1][#C][H][CH1]...
CNC(=O)c1ccccc1SC1=CC2NNC(C=CC3C=CC=CN3)=C2C=C1
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4TWP_1_k12
1
-11
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s625
P0DTC1
[CH1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Branch2][CH0][=CH1][CH0][Branch1][O][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#C][=CH1][CH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branc...
O=C1NCC(C2=CN(C3=CC=CNC3)C(O)C(c3cc(Cl)cc(OCc4ccccc4)c3)=C2)=C(O)N1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7L12_1_k12
1
-9.9
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s76
P94535
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GHMNIEALTAELDGIRIEDNEKIVQQKSRDFYWYSPLLKRQLDHVTGDLVVSPKTEAELIRVLKACYRHEVPVTPRGTGTGNYGQAMPLSGGVVLSLADMNDIREIKPGWVICGPGVICSDLDKAARAHSGQELRMHPSTYHTATVGGFIAGGSGGIGSINWGGLRDFGNIIRLRVVTMEQEPQVLELTGEDLHKVTHAYGTNGIITEIEMPLAPAYDWIDAMVGFDSFDTAAAYANALARQDGILTKLVSVVAAPCPFDYFKRHQKFLKEGQSVVLVMVAAQSHDAFKAFSARSGGEIIFDATTAGDLKGLPPLFELSW...
6V43_1_k12
1
-14.7
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s48
Q652L6
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EKHFKYVILGGGVAAGYAAREFAKQGVKPGELAIISKEAVAPYERPALSKGYLFPQNAARLPGFHVCVGSGGERLLPEWYSEKGIELILSTEIVKADLASKTLTSAVGATFTYEILIIATGSSVIKLSDFGTQGADSNNILYLREVDDADKLVAAIQAKKGGKAVIVGGGYIGLELSAALKINDFDVTMVFPEPWCMPRLFTADIAAFYESYYTNKGVKIVKGTVAVGFDADANGDVTAVNLKNGSVLEADIVVVGVGGRPLTTLFKGQVAEEKGGIKTDAFFETSVPGVYAVGDVATFPMKMYNELRRVEHVDHARKSA...
5JCN_1_k12
1
-10
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s396
P35414
[NH0][Branch1][#C][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][OH0][CH3][CH1][Branch2][Ring2][Ring2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][H][CH1][NH0][Branch1][C][H][CH2][CH0][Branch1][C][CH3][=CH1][NH0][Ring1][Br...
COc1cccc(OC)c1N1C(NS(=O)(=O)[C@@H](C)[C@H](O)C2NC=C(C)CN2)NNC1C1C=CC=C(C)N1
IdPlAvIlYlMvLvVlFlLvLlGqTcTvGlNlGvLlVqLlWvTlVqFvRvSdSdRpEvKpRhRdSlAlDsIlFlIsAnSqLlAsVvAlDlLnTlFlVsVvTlLsPvLqWvAsTvYcTvYvRvDpYfDfWhPpFdGfTwFqFnClKlLvSsSqYlLsInFqVlNsMlYlAsSnAlFlCsLlTlGlLlSlFvDlRlYlLcAvIqVlRpPpVdAdNpAvRvLsRpLsRnVvSvGsAvVvAsTsAvVvLsWsVvLcAsAnLvLlAsMvPlVsMsVvLqRwTgTwGdDdLdCpNpTrNvKgViQhCiYdMgDhYpSpMvVpAdTd...
IPAIYMLVFLLGTTGNGLVLWTVFRSSREKRRSADIFIASLAVADLTFVVTLPLWATYTYRDYDWPFGTFFCKLSSYLIFVNMYASAFCLTGLSFDRYLAIVRPVANARLRLRVSGAVATAVLWVLAALLAMPVMVLRTTGDLCNTNKVQCYMDYSMVATVSSEWAWEVGLGVSSTTVGFVVPFTICLTCYFFIAQTIARRRLLSICVVLVVTFALCWMPYHLVKTLYMLGSLLHWPCDFDLFLMNIFPYCTCISYVNSCLNPFLYAFFDPRFRQACTSMLLMGQSRLEVLFQMKKYTCTVCGYIYNPEDGDPDNGVNPG...
7SUS_1_k12
1
-9.4
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447315
P80188
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
FdLpGaLfTeLeAeLeSeKdGdRfIgLvEvEvTcMqPvLlLcRvAlAlGvVwEaLfLpEdDdPpEvApSdRpKdLqIwFtPaTtSsNdPnNrVyRiVyLgIyLdRhAlSlDcVqPlTvYcVqElHvGvAvAgDfFkGyVkAhGkKvDlVsLcLqEqHvGpAcNpHqVwYdEfLdLdDqLlKqItApQkCwKfLwMfTkAkGaVaKpDpAdPdLaPdNpRdRaLwReIeAeTeKcYrVvNvVlAvRqAvYqFvAvSvQvGvQgQhVhDhVyIhKhLdYdGdSpMsElLcAcPrLvVvGvLnGtDgLmIyViDdVtVdDhTp...
FLGLTLALSKGRILEETMPLLRAAGVELLEDPEASRKLIFPTSNPNVRVLILRASDVPTYVEHGAADFGVAGKDVLLEHGANHVYELLDLKIAQCKLMTAGVKDAPLPNRRLRIATKYVNVARAYFASQGQQVDVIKLYGSMELAPLVGLGDLIVDVVDTGNTLRANGLEARDHICDVSSRLIVNQVSYKRKFALLEPILDSFKNSINS
6FCC_1_k12
2
-5
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s716
P07711
[C@@H1][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][C@@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][OH0][H][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][C@H1][Branch1][C][CH3][CH3]
CCCC[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
PdRqSkVfDfWcRvEvKvGvYqVaTdPaVaKaNaQlGpQqCfGqSlClWqAlFvSlAlTqGsAqLqEqGnQqMlFcRvKvTpGvRdLrIfSaLfSaEsQlNlLvVlDaCpSlGvPvQlGpNaEpGrCsNvGgGdLhMsDqYsAsFlQvYcVlQaDvNvGvGfLtDaStEcEvSvYhPpYhEdAsTgEyEdShChKdYdNdPpKvYrSgVdAgNgDfAdGgFkVdDwIfPpKlQdElKvArLvMqKvAcVlAvTpVpGfPkIkSkVfAfIfDaAcGpHdEvScFqLvFqYaKaEdGdIaYdFaEdPvDpCaSdSlEpDdMt...
PRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
7Z58_2_k12
2
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2093
P18946
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Q06816
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172011807
P37634
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O=P(O)(O)OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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EKTCDLVGEKGKESEKELALLKRLTPLFQKSFESTVGQSPDMYSYVFRVCREAGQHSSGAGLVQIQKSNGKETVVGRFNETQIFQGSNWIMLIYKGGDEYDNHCGREQRRAVVMISCNRHTLADNFNPVSEERGKVQDCFYLFEMDSSLACS
1C39_2_k12
2
-7
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s673
Q99MB1
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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=C(N2)[C@@H](O)N[C@H](O)N1
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKGSGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWKSHLSRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGF...
6X99_1_k12
1
-14.3
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s684
P31947
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
6QDU_1_k12
1
-7.4
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311
P25054
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5JG4_2_k12
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s36
O32507
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CC1=CC(CCc2cc(N)cc(CCC3C=C(C)C=C(N)N3)c2)NC(N)=C1
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3N6D_2_k12
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753
Q08DD1
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7DMM_1_k12
0
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445184
C0HL12
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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AWDEWSPWSLCSSTCGRGFRDRTRTCRPPQPCEGPEKQTKFCNIALCP
7R84_1_k12
0
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6UE5_1_k12
0
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54448670
P00396
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5XDX_2_k12
2
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439357
P20273
[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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5VKM_5_k12
0
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s652
P45446
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@H1][OH0][C@@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C2NCN1
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2B8J_1_k12
1
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444205
G3XAP7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8ONH_3_k12
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753
Q9C9B9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6QNZ_1_k12
0
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s717
P47229
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CC(C)C[C@H](N)C(=O)NS(O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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5ON3_1_k12
1
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46398840
P04038
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][=CH1][CH1][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH0][Ring2][Ring1][=Branch1][Ring1][#Branch2]
O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21
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3N6K_1_k12
1
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s198
P33642
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7XX0_2_k12
1
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s719
Q8LPD9
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8QIQ_1_k12
1
-7.6
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11831190
Q39799
[CH1][=CH1][CH1][=CH0][CH0][=CH0][Branch2][Ring1][C][C@H1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH2][CH2][Ring1][O][NH0][Branch1][C][H][CH0][Ring1][#C][=CH1][Ring2][Ring1][Ring1]
CC(C)C[C@@H]1NCCc2c1[nH]c1ccccc21
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6S5Q_1_k12
1
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s156
P32340
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3RUG_2_k12
1
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284
P08631
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3W2X_1_k12
0
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3F7S_1_k12
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444205
Q2U8Y3
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5T7K_1_k12
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445395
O32003
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6I22_1_k12
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s434
P00749
[CH1][=CH1][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH1][=CH0][Ring1][=N][CH0][Branch2][Ring1][Branch1][CH1][CH2][NH0][Branch1][=Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch2][=CH0][Ring2][Ring1][O][OH0]...
COc1ccc2ccc(C(N)=[NH2+])cc2c1C1CNN(S(C)(=O)=O)C1
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
1SQT_1_k12
1
-8.4
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445184
P00760
[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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VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
4DL1_3_k12
0
-3.3
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64960
O53871
[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
GdSlSaHlHaHlMpPaDdNaTfIwQdWwDdKaDdApDqGqIeViTeLtTeMgDhDrPpSpGdSqTaNaVaMaNeEnAnYhIsEhSnMlGrKvAvVlDvRvLcVvAvEvKvDvSsIhTaGeVyVeVyAaSyApKhKqTfFgFhAeGyGyDdVlKvTpMlIlQpAdRaPlEvDcAlGvDsVlFlNsTsVlElTsIlKlRvQsLlRqTsLnElTqLsGlKaPfVyVeAyAlIgNqGaAaAqLeGaGvGsLlElIsArLlAsCgHqHaRyIeAyAaDqVdKpGrSgQkLyGaLrPqEqVvTlLlGlLfLfPsGlGnGcGqVlTl...
GSSHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINAGG...
8OPX_1_k12
0
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444205
P0DOX8
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4R2G_2_k12
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s483
Q3YW93
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Cn1c2c(c(=O)n(C)c1=O)NC(N)N2
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1RS2_1_k12
2
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s171
Q9L9E7
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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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5T67_1_k12
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735364
Q32E34
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6DJH_1_k12
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8120202
Q92835
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CN[C@@H](C)c1ccc(F)cc1
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5RY5_1_k12
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79718
Q9X248
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OCCOCCOCCOCCOCCOCCOCCO
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4QEV_2_k12
0
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84265
P03367
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CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
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4ZGR_6_k12
2
-5
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753
Q91YT7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7Z7B_2_k12
0
-3.3
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174
Q96AP4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWU_2_k12
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753
Q8I5R7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGAKLLQILNVRVVGSGERVVVLSHGFGTDQSAWSRVLPYLTRDHRVVLYDLVCAGSVNPDHFDFRRYDNLDAYVDDLLAILDALRIPRCAFVGHSVSAMIGILASIRRPDLFAKLVLIGASPRFLNDSDYHGGFELEEIQQVFDAMGANYSAWATGYAPLAVGADVPAAVQEFSRTLFNMRPDISLHVCQTVFKTDLRGVLGMVRAPCVVVQTTRDVSVPASVAAYLKAHLGGRTTVEFLQTEGHLPHLSAPSLLAQVLRRALARY
6ELX_1_k12
0
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444205
O75503
[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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6R99_1_k12
0
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86580375
P42829
[NH0][Branch1][C][H][CH0][Branch1][S][CH2][C@@H1][CH2][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][Ring1][Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring2][Ring1][Branch2][=OH0]
CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1
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AGLLEGKRILVTGIITDSSIAFHIAKVAQEAGAELVLTGFDRMKLIQRIADRLPKPAPLLELDVQNEEHLASLADRISGAIGEGNKLDGVVHSIGFMPQTGMGVNPFFDAPYADVAKGIHISAYSYASLAKATLPIMNEGGSIVGMDFDPTRAMPAYNWMTVAKSALESVNRFVAREAGAAGVRSNLVAAGPIRTLAMSAIVGGALGDEAGKQMQLLEEGWDQRAPIGWNMKDPTPVAKTVCALLSDWMPATTGTIIYADGGASTQLL
7U0O_1_k12
1
-8.7
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753
P41182
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQAFECTLVTSIETGAVINQQGACDQRVAPASTFKVPLALIGYDAGILLDDKTPAWDWKPGTEARAQDRKTVDPTIWEQDSVLWYSRELTRRLGPEKFAAYVKRLGYGNADVSGEPGKNNGLTHSWLGASLTVSPVEQVGFIRRLLAGNLPVSRDAQAKTRAIVPVFYAPESWSVHGKTGTGFMRDEKGNPDRSRPFGWFVGWAEREGQHIVFARLRVADKPSSEPLGPAVRDAFLRDIARLAVHR
6V6N_2_k12
0
-3.1
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57345920
P12497
[CH2][Branch2][Ring1][=N][CH0][=CH0][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][CH1][=CH1][CH1][=CH1][Ring1][P][NH0][Branch2][Ring1][=Branch2][CH2][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch1][Branch1][CH1][=...
C=CCN(Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)O)OCO2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
3ZSX_1_k12
1
-7.7
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5232593
P06968
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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7JJ1_1_k12
0
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53630253
P33316
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5H4J_1_k12
2
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s9
Q7BJX9
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3LU1_3_k12
1
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753
P21836
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MAA_1_k12
0
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s223
Q07889
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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
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QAQLYDVIIAGGGAGGLSAAVYLARYNLKVLVIEKGRGRSFWMQDLWNYVPRVVSGKELIEGGKEMALHYGADWLNGFVEAVTDTGEEFQVRVKYRFYPVFRAKYLIAATGLMDVLPQLENMQNVYEYAGYNLHVCLICDGYEMTNRRAALIAGSEKAINTAFVLNWFTPYITVLTLGAYPVGDEMRAKLADHGYPLIEKPIARFLGKDHVMDGIEFADGTSIKVDTGLISMGSIRHDGYLKNLDLLTDGGDIVTEYDCRTSHPRVFALGDLKKGLNQVSIAVADGTLAATAIWKEIRRADEKQAQLYDVIIAGGGAGGL...
5N0J_1_k12
1
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s899
Q14145
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445528
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O[C@@H]1CSSC[C@H]1O
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Q9RUE8
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OCC(O)CO
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6JAL_3_k12
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8172
P14489
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2X01_1_k12
0
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s428
P26358
[C@@H1][Branch2][Ring1][P][CH2][NH0][Branch2][Ring1][Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C]...
CC[C@H](C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1
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7MA4_1_k12
1
-9.8
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s48
C8WGQ3
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5GWS_2_k12
1
-10
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5Y8W_1_k12
0
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3015783
P00698
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Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
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3E3D_1_k12
0
-3.1
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s693
P09792
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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1U3I_1_k12
2
-5.4
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71408159
P02699
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4QID_3_k12
0
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174
Q56078
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UNN_1_k12
0
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76003244
P83692
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
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753
P00374
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2YLN_2_k12
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174
P33038
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4E7B_2_k12
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5RC3_5_k12
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Q9F663
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3HN1_1_k12
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174
P11974
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8F5U_3_k12
0
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Q9BPX1
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6PJ3_1_k12
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