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
444205
Q47200
[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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KLFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIILHSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHNYTLKIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEPAFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLVAFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHELAHQWFGNLVTMK...
4Z7I_1_k12
0
-4.4
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444305
A0A0H3K6Z6
[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
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ENVTKDIFDLRDYYSGASKELKNVTGYRYSKGGKHYLIFDAHQAFTRIQIFGKDIERLKARKNPGLDIFVVKEAENRTVFSYGGVTKKNQGAYYDYLNAPKFVIKKEVDAGVYTHVKRHYIYKEEVSLKELDFKLRQYLIQNFDLYKKFPKDSKIKVIMKDGGYYTFELNKKLQPHRMSDVIDGRNIEKMEANIR
2R61_6_k12
0
-3.4
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s699
Q9ZGH7
[CH1][=Branch2][Ring1][C][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][C@H1][Branch1][C][CH3][OH0][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
C[C@H](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1
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RTRSTISTPNGITWYYEQEGTGPDIVLVPDGLGECQMFDSSVSQIAAQGFRVTTFDMPGMSRSAKAPAETYTEVTAQKLASYVISILDALDIKHATVWGCSSGASTVVALLLGYPDRIRNAMCHELPTKLLDHLSNTAVLEDEEISNILANVMLNDVSGGSEAWQALGVEVHARLHKNYPVWARGYPRTIPPSAPVQDVEALRGKPLDWTVGAATPTESFFDNIVTATKAGVNIGLLPGMHFPYVSHPDVFAKYVVETTQKHLWNSS
5C8X_2_k12
1
-7.4
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445184
P10826
[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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4K1I_2_k12
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8117
P34736
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5XPS_2_k12
0
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176
565441
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5L9S_2_k12
0
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174
Q55088
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5A3W_1_k12
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60196225
Q945K2
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[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
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4B76_1_k12
1
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753
Q07889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6V9O_3_k12
0
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444205
P9WF07
[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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7ESN_4_k12
0
-4.4
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446481
P25321
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
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DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPL...
1JGY_1_k12
2
-5.7
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49835948
P25362
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4PA7_1_k12
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174
Q9NRG4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7AGU_2_k12
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62551
Q54528
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1Q0R_1_k12
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64960
P03366
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5I3U_4_k12
0
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62551
Q8DCF5
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
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4H31_3_k12
0
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5288845
Q8U0R7
[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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2R85_1_k12
0
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8172
P13513
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
GdPvLvGdSdMcDwRdPwYdRdIdQpEvGgCiFdVtLdPgEnTvFdTdDdRfSdVkNdIkFdIfLdEdGdNdEdRpTdStPkSiLkNiIkSgRkDfTfLaKdPvDpEaDdLqPvAnYvIvDvRvQvIvAvLvMcKvKvNpLfGaQpHkRdVwLdSdRkAdPwAaQwAaGeTdGdNpDlAiLwMtGwEiQkItAkAiTwHtKaSpGdKvTaEiVkYiQkRmQwAiGwFtIpAqTdPpGrKmViLiViFmTmLiTiSgPsRdPdFdDdDpKvAnDvLvLvWvNrTvWnLrAhGhFhQdPrDd
GPLGSMDRPYRIQEGCFVLPETFTDRSVNIFILEGNERTSPSLNISRDTLKPDEDLPAYIDRQIALMKKNLGQHRVLSRAPAQAGTGNDALMGEQIAATHKSGKTEVYQRQAGFIATPGKVLVFTLTSPRPFDDKADLLWNTWLAGFQPD
6XRB_1_k12
0
-3.8
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s2
P62695
[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
HdTaVdApGdPpGpSdAdGdPfVhGeYpSaLpPpLgShPnTvGrEpSpAhMlLdTdPaPdPwWkHkFkSkGkEkVkVkMkVwDkYfRfVaDdPlDvAlAqRqRvFlLdPdPpGqLkEaPaGaApDrPsGgAiAkAmAkVmFkAmTkWiQfWmCdShQpDvGcAvEcLvTvDpPsGvRrCgQiFkGiEkFiLwIiLwLgSwCiEdFgEpGpRfPiMaAiReCtPsYeAmWeVmDaQdAdVsPvMcMvRvGcWlVvQqGqMnPnKyQdFyGwVdIkHdQkSfRdPaVdTdVdGdKdApGaSaRhLlAePqGqGgRkFmDkGm...
HTVAGPGSAGPVGYSLPLSPTGESAMLTPPPWHFSGEVVMVDYRVDPDAARRFLPPGLEPGADPGAAAAVFATWQWCSQDGAELTDPGRCQFGEFLILLSCEFEGRPMARCPYAWVDQAVPMMRGWVQGMPKQFGVIHQSRPVTVGKAGSRLAPGGRFDGALSVHGRRVVEASVTVDRSTDQPPALHDVPLAHTLVFPEWVPRPRLVASEVSDVEFSPIWTGSGDLTFFDGLGDDFGALAPLEVGSGHVFSYGETLHGGRLLSDYS
4JM3_1_k12
2
-6.1
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5232593
Q9RX51
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTEAVDEFKKIIGVIQ...
4KW5_4_k12
0
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s730
P46196
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6GZD_6_k12
1
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92824
P0DTC1
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O=C(O)C[C@@H](O)C(=O)O
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2FGQ_1_k12
0
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447053
P00734
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DISVAPGETARISCGEKSLGSRAVQWYQHRAGQAPSLIIYNNQDRPSGIPERFSGSPDSPFGTTATLTITSVEAGDEADYYCHIWDSRVPTKWVFGGGTTLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAPTE
4JY4_6_k12
0
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176
P30405
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2OYF_1_k12
0
-2.5
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867
P22534
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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SNKERFLTLYHQIKSDANGYFSPEGIPYHSIETLICEAPDYGHMTTSEAYSYWLWLEVLYGHYTRDWSKLEAAWDNMEKYIIPVNENDEQPHMSAYNPSSPATYASEKPYPDQYPSQLSGARPAGQDPIDGELKSTYGTNETYLMHWLLDVDNWYKYGNLLNPSHKAAYVNTFQRGQQESVWEAIPHPSQDDKSFGKPNEGFMSLFTKENQVPAAQWRYTNATDADARAIQAIYWAKELGYNNSTYLDKAKKMGDFLRYGMYDKYFQTIGSGKQGNPYPGNGKGACHYLMAWYTSWGGGLGDYANWSWRIGASHCHQGYQ...
5VMA_5_k12
0
-3.9
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90263
P29474
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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MGIIRTCRLGPDQVKSMRAALDLFGREFGDVATYSQHQPDSDYLGNLLRSKTFIALAAFDQEAVVGALAAYVLPKFEQPRSEIYIYDLAVSGEHRRQGIATALINLLKHEANALGAYVIYVQADYGDDPAVALYTKLGIREEVMHFDIDPSTAT
6BVC_1_k12
0
-3.4
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16028
P28845
[N@+1][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCC[N+](CCCC)(CCCC)CCCC
SdAdLpHlWvRvAlAlGvAvAlTvVvLvLlVlIvVlLlLqAvGlSlYvLqAlVlLvAqEqRpGvApPpGpAaQdLsInTdYrPpRvAsLsWvWqSlVvEcTlAlTcTvVvGcYpGpDpLhYdPgVdTgLpWrGnRvCvVsAsVvVvVsMvVcAsGsIvTvSsFvGvLsVnTvAvAsLvAvTvWvFvVvGvRvEvQcEvRvRvGvHd
SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2DWD_2_k12
0
-3.4
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s40
P04990
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
GdLlIcHvQvYpKvEvFlLaPpVdTdDpQlTqPdApLqTdLpHpEaGdNpTaPdLwIaHwLqPvKvLvScEvQvLlGqIaEgLeHtVeKrTlErGlVpNgPpTlGfSfFlKlDlRlGlMlVsMqAqVvAsKvAlKvEsEvGpNqDqTeIeMeCeAeSdTqGaNsTnSlAlAsAnAlAqYsAsAlRsAsNnMhKaCyIeVyIeIyPeNvKvLcAvQnAsVvMvYsGpAyEhIyIdAyIdDpGdNhFsDvDvArLrKvIvVvRvSvIvCcEvKpSgPsIyAdLyVpNdSpVvNpPvYsRsLlEsGrQlKlTvAnAlFvEsVc...
GLIHQYKEFLPVTDQTPALTLHEGNTPLIHLPKLSEQLGIELHVKTEGVNPTGSFKDRGMVMAVAKAKEEGNDTIMCASTGNTSAAAAAYAARANMKCIVIIPNKLAQAVMYGAEIIAIDGNFDDALKIVRSICEKSPIALVNSVNPYRLEGQKTAAFEVCEQLGEAPDVLAIPVGNAGNISAYWKGFKEYHEKNGTSLPKMRGFEAEGSAAIVRNEVIENPETIATAIRIGNPASWDKAVKAAEESNGKIDEVTDDEILHAYQLIAREEGVFAEPGSCASIAGVLKQVKSGEIPKGSKVVAVLTGNGLKDPNTAVDISE...
6CGQ_2_k12
2
-7
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGGGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTG...
9FDJ_3_k12
0
-4.4
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753
D4N500
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLdVdPdRqGpSpMaGaFpKlVvKlLlElKvRlRcNvAvIqNvTfCqLaCeIeGeLaDqPaDaEpKvDlIlEvNvFqMvKvNvEcKvEvNvNvYnNpNlIlKvKvNlLlKpEdKvYcIlNvNvVaSdIpKpKsDvIqLlLnKdArPlDvNcIcIvRpEpEvKvSvEcEnFsFlYnFsFvNlHsFlClFsYsIlIcNvElTaNvKsYlAhLqTeFyKeMyNeFvAvFrYqIpPpYvGhScVsGsIvDsVsLlKlNrVsFlDsYsLcYsEvLvNsIhPaTyIeLyDeMdKqIdNdDdIdGlNvTvVcKlNvYvRlKcFcIq...
GLVPRGSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNPYPQKAAQMYYDQI...
3N3M_3_k12
0
-3.9
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdKvWqEaMdEdRpTvDlIkTaMwKdHaKaLpGpGvGcQpYlGpEqVkYtEwGiVaWrKvKvYvSrLaTiVkAiVkKrTwLdVpEcEvFvLvKvEvAvAvVvMqKvEvIdKdHdPqNaLaVfQhLwLrGhVwChTpRdEdPdPrFtYiItIiTtEhFdMaTvYaGfNfLqLlDvYvLlRvEpCdNdRcQvEvVcNdAdVlVlLlLlYvMlAlTlQsIvSlSvArMlElYvLcEvKvKvNqFhIfHqRqDdLdAaAsRnNqCwLgVaGhEpNpHrLrViKhVgAhDhFrGdAvKdFdPpIlKqWlTfAaPlEcScLvApYp...
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
3PYY_1_k12
0
-3.6
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15606
P45983
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC
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1CLZ_4_k12
0
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s94
P29373
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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2QU8_1_k12
1
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753
Q58424
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GG9_1_k12
0
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176
P16152
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RQN_2_k12
0
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445395
Q9F7P4
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6GPV_2_k12
1
-10.6
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647
Q06862
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCO[P@](=O)(O)OP(=O)(O)O
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PRKSGSVDRLVRLAEADMAGVNRLITDRMQSDVAIIPALAEHLIAAGGKRLRPLMTVAAARLAGADNDHFQKLAAAVEFIHTATLLHDDVVDGSQLRRGKVAAHLIWGGAQSVLVGDFLFARAFELMVETNSMKALEILARASRVIAEGEVLQLMRSHDLNLSQAVYLEIIQAKTAELFAAASEAGAVSAGVDVAKSEALRDYGLNLGLAFQLADDALDYGGATETLGKNAGDDFREGKATLPLLLAIARSGPREAEFWERAIGRREQTEADFRRARELIIGSGALDATLDLAADYADKAKAALAMFPANDWREALEELA...
3OYR_1_k12
2
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2735254
Q82509
[ClH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH3][CH0][Branch1][C][ClH0][=CH1][Ring1][N]
CC(=O)N(C)c1ccc(Cl)cc1Cl
TdAfEaAfVfQwIwQkFwGwLkIaNaCpGvNcKfYtLwTfAqEdApFpGpFqKaViNfArSpAhSnSdLdKwKqKrQrIiWwTtLwEfQdPaPfDdEpAvGfSdAlAwViCwLiRaSgHsLvGcRfYtLwAfAaDdKlDvGfNdViTgCgEdRhEnVdPqGdPlDrCrRtFwLhIwVdAqHdDpDqGlRwWiSwLtQaSrEpAvHnRrRfYiFwGfGdThEgDrRpLtStCtFhAhQnTdVdSdPsArErKtWiShViHlItAfMtHqPfQkVwNwIkYaSqVqTvRvKcRfYtAwHfLqSdAdRpPpAdDgEfItAfVg...
TAEAVQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASS...
6I0Z_1_k12
1
-8.2
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8117
P0DV45
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdEvRlYlEvNvLlFlAvQvLcNvDvRqRlEfGfAaFeVePeFeVaTeLaGqDvPqGhInEvQlSsLlKvIlIvDvTlLlIvDvAlGpAhDqAaLyEeLyGeVyPqFdSpDcPcLpAqDdGdPdTlIvQvNvAsNsLvRsAsFvAvAnGvVgThPpAvQvCsFlEvMsLlAlLvIvRcEvKvHpPvTrIhPaIyGeLyLeMaYaAvNcLvVcFpNvNvGhIvDlAvFsYlAlRsCcElQvVsGpVhDaSeVyLeVhArDpVaPaVlEvErScAvPvFnRlQvAsAcLvRvHsNnIhAwPyIeFeIeCdPaPqNpAdDdDl...
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
6XIN_5_k12
0
-2.7
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174
Q52828
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCqGvTpTaTiLaNiGwLgWaLaDfDfTkVtYkCfPfRlHcVnIqCaTdAvEpDcMqLaNpPhNdYsEvDvLsLvIvRvKdSdNqHqSsFiLfViQdAdGvNpVdQtLfRrVfIdGdHwSdMdQqNaCgLmLiRiLtKgVtDdTgStNrPpKsTnPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAtMqRfPnNlHrTwItKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYdDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS
3VB5_1_k12
0
-2.8
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8117
P04977
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8BB0_4_k12
0
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8200
P29274
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GELAALKELAALKELAALKELAALKAAAKELAALKELAALKELAALKELAALKAAAK
7QDI_3_k12
0
-2.1
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79015
P00734
[CH2][Branch1][Ring1][OH0][H][OH0][H]
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1DX5_2_k12
0
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174
P94678
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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s17
G3XAP7
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OCCN1CCN(CCS(O)(O)O)CC1
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7PZ8_3_k12
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447053
O95831
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1GZ9_1_k12
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753
Q46829
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ABS_1_k12
0
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s354
Q16539
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][C@@H1][CH0][=Branch2][Ring1][Ring2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][SH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring2][Ring1][Branch1]
COC1=CC2=C(Nc3cccc(SC)c3)NCN[C@H]2C=C1OC
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1DI9_1_k12
2
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176
P23724
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8BSU_2_k12
0
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444205
Q3YY33
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6BYJ_1_k12
0
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s716
P67963
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CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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8ONM_1_k12
1
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92332561
O05496
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O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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KSLKILFTALFGPGHLNACLGIGSLLRKRGHQIYFAHFPRHRATIEKHGFLFISLLDYAEPEFPIVDMLPDIGIIAKFAFERMHKLTPLELFRHASGKHTFAGMVNGSKGENYAMMKIVKEYKPDVCLADYLFNMPWMFTVDCPVIPVKSVNPIELYNGPPALTGCSIHDPPSVREEIEQLARKSELELESELEKLFAHFNVPLVSYNYAQQLGIYIYPGPLDYKELGSPKENWVRLDSSIRSTEISNFELPEKLKDKPGKLIYVSMGSLASAVTELLTMILTPLANSPHRFIVSTGPNGDSIKLYDNMWGDKFINQVAL...
8SFT_1_k12
1
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s79
O59952
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O=C(O)C1=CC(C(=O)O)=C2C(=C(O)C(O)=C3C=C(C(=O)O)N[C@@H]32)N1
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3HLX_1_k12
1
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967
P28037
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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4LS0_2_k12
1
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
4LAE_2_k12
1
-11.7
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430192
Q5REY6
[CH2][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#Branch2][H]
CC1=CCNC(N)=C1
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
2EUT_1_k12
0
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129012084
P11838
[CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][OH0][C@@H1][Ring2][Ring1][C][Ring1][#Branch2]
O=C(O)C1NO[C@H]2CN[C@H](C(=O)O)[C@@H]12
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5NF6_2_k12
1
-8.5
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s17
P06721
[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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DKHLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRAKGELFYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQGDHVLMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKVVFLESPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFGIDISIQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAYMTSRGLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFWKRDFSGSSGLFSFVLNKRLTDA...
8SAE_2_k12
0
-4.5
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s315
P39631
[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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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KERVIITGANGQLGKQLQEELNPEEYDIYPFDKKLLDITNISQVQQVVQEIRPHIIIHCAAYTKVDQAEKERDLAYVINAIGARNVAVASQLVGAKLVYISTDYVFQGDRPEGYDEFHNPAPINIYGASKYAGEQFVKELHNKYFIVRTSWLYGKYGNNFVKTMIRLGKEREEISVVADQIGSPTYVADLNVMINKLIHTSLYGTYHVSNTGSCSWFEFAKKIFSYANMKVNVLPVSTEEFGAAAARPKYSIFQHNMLRLNGFLQMPSWEEGLERFFIETK
3SC6_1_k12
1
-10
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444655
P62994
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
6B6O_2_k12
2
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6JN6_1_k12
0
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5288845
M1EBB2
[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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6F45_1_k12
0
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90655273
Q4U3Q4
[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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2A85_1_k12
0
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444205
Q15303
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2AHX_1_k12
2
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s706
Q7SFB0
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NNNCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(=O)O
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5G0Q_1_k12
1
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s1133
P24941
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O=C(C[C@@H]1C=C(O)N[C@@H](O)N1)Nc1ccc(Cl)cc1Cl
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7FZM_1_k12
1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s817
P28720
[CH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=OH0][=CH1][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Ring1][=Branch2][H][CH1][=CH1][Ring2][Ring1][Branch1]
CNC1Nc2ccc(C(=O)NN)cc2N1
DdRwPaRlFwSdFwSdIwAqAfRfEfGqKqAfRtTwGtTwIiEiMaKpRqGgViIaRtTwPlAaFeMaPqVeGqTeAqAlThVsKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHrLvMcLvRpPpGrAlElRvIcAlKvLvGpGaLsHcSvFvMrGvWhDrRgPaIyLeTyDdSqGhGqYvQcVqMvSvLqSwKdQdSdElEqGfVdTwFtKaShHvGhShRiHdMtLdSgPqElRvSsIlEvIsQcHvLsLrGvShDqIeVyMeAgFhDfEhCdTdPaYpPpAdTdPqSvRvAqAlSvSrMlEvRs...
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSKQSEEGVTFKSHGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHL...
5JT6_1_k12
1
-7.7
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890
P9WPQ5
[C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][O][OH0][P@@][B...
O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
QdFlLvEvAlLvKvLcYvEvGvKlQvYlKvKvSsLvKvLvLlDvAvIvLvKvKvDpGvSlHpVlDqSsLlAlLlKvGlLvDsLcYvSvVvGvEnKnDpDvAsAvSvYsVnAvNsAsIvRvKsIpAdSePlIvCsClHqVsLqGlIvYsMcRvNvTvKvEvYlKvEsSsIlKvWsFlTvAvAsLvNvNnGpSdTpNpKlQcIsYlRvDlLnAlTlLsQcSvQlIvGpDnFlKvNvAnLlVvSsRlKvKsYsWcEvAvFcLvGpYaRqAlNsWlTlSlLnAlVlAsQcDvVvNvGvEnRlQvQvAsIlNvTsLlSvQvFvEc...
QFLEALKLYEGKQYKKSLKLLDAILKKDGSHVDSLALKGLDLYSVGEKDDAASYVANAIRKIASPICCHVLGIYMRNTKEYKESIKWFTAALNNGSTNKQIYRDLATLQSQIGDFKNALVSRKKYWEAFLGYRANWTSLAVAQDVNGERQQAINTLSQFEKLAEGKISDSEKYEHSECLMYKNDIMYKAASDNQDKLQNVLKHLNDIEPCVFDKFGLLERKATIYMKLGQLKDASIVYRTLIKRNPDNFKYYKLLEVSLGIQGDNKLKKALYGKLEQFYPRCEPPKFIPLTFLQDKEELSKKLREYVLPQLERGVPATFS...
4XNH_3_k12
1
-8
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s630
Q04771
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLCVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S85_2_k12
1
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98586
P69907
[NH0][Branch1][C][H][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3]
CC(C)(C)NO
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8FDN_2_k12
0
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176
B4RQ29
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MASGREEFVYMAKLAEQAERYEEMVEFMEKVSAAVDGDELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNDDHVTAIREYRSKIETELSGICDGILKLLDSRLIPAAASGDSKVFYLKMKGDYHRYLAEFKTGQERKDAAEHTLAAYKSAQDIANAELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWTSD
8QTF_4_k12
0
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5288845
P55245
[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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4N24_3_k12
0
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
8P5B_2_k12
0
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679
Q65900
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H3G_1_k12
0
-2
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445184
P14784
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5M5E_3_k12
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174
Q9NYA1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SZR_2_k12
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P58407
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1PT8_3_k12
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520822
O34504
[CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][S]
Nc1ccc(C(F)(F)F)cc1N
SdSdVfPdSdQqKdTfYfQlGfSpYfGrFkRdLkGdFaLdHqSqGaTqAdKqSpVdTaCwThYaSdPpAvLqNlKeLiFeCgQaLaAfKdTwCgPkVmQwLiWaVtDnSdTdPdPdPfGqTkRkVkRkAkMfAkIaYfKpQdSpQvHgMrTlEpVaVaRwRdCaPpHvHqElRpCpSpDpSdDpGvLaAdPrPsQtHhLqIkRdVwEpGdNdLpRqAkEhYwLdDqDdRpNpTsFrRhHiSmViVmVhPgCdEdPaPaEpVpGpSdDrCtTdTiItHiYmNgYgMhChYaScScCdMpGrGgMvNnRvRtPkImLkTmIk...
SSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENL
2X0V_1_k12
2
-5.7
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3893
P03369
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
MdGdNdVeIdDeLpGqEvYvGpAcRvFcTqEvDpPvYaPvVvYlAvEvLvRvEvRvGhPqVkHdWwVyRqTyPhPdPdEvArFdEiGfWiLeVgVqGaHqEvElAlRqAvAvLlAaDdPpRqLkSaKqDaGcTvKvKvGvLdTaSdLlDcVcEvLlMqGnPdYeLlLrVhVgDdPpPpElHnTvRlLlRvSvLlVcAlRvAlFqTdMlRvRnVlEvAvLcRlPvRvIlQlEvIvTlDvGvLlLcDvEvMpLvPvRvGfRwAfDfLcVlDvSsFhAlYqPvLsPlIlTcVvIlCcEpLqLqGpVhPrDvIdDpRvVvTlFv...
MGNVIDLGEYGARFTEDPYPVYAELRERGPVHWVRTPPPEAFEGWLVVGHEEARAALADPRLSKDGTKKGLTSLDVELMGPYLLVVDPPEHTRLRSLVARAFTMRRVEALRPRIQEITDGLLDEMLPRGRADLVDSFAYPLPITVICELLGVPDIDRVTFRALSNEIVAPTGGDAELAAYERLAAYLDELIDDKRSTAPADDLLGDLIRTRAEDDDRLSGEELRAMAFILLVAGHETTVNLITNGVHTLLTHPDQLAALRADMTLLDGAVEEVLRFEGPVETATYRYAAESMEIGGTAIAEGDPVMIGLDAAGRDPARHP...
5CWE_2_k12
2
-5.7
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s731
Q9I6R6
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][NH0][Branch2][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2][CH1][=CH1][Ring1][#C][CH1][=CH0][Ring2][Ring1][=Br...
COc1cccc(-c2cn(-c3ccc(CN4CCC(O)CC4)cc3)c3c2C(N)NCN3)c1
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1YOL_1_k12
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753
A6WD69
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2B81_1_k12
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174
P04191
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7K46_1_k12
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s99
P00374
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1DLS_2_k12
1
-11
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s1034
P00918
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3Q0J_1_k12
2
-6.6
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s251
P47811
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OC[C@H](O)CNC1NCNc2[nH]c(-c3ccccc3)c(-c3ccccc3)c21
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2BRO_1_k12
1
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s575
P72181
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2W4Y_1_k12
2
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s529
O22476
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4RX6_1_k12
1
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s616
Q27797
[CH2][Branch1][#Branch2][OH0][CH1][=CH1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOC=COCCOCCOCCO
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MGVMVIVFEGDDLEALEKALKEMIRQARKFAGTVTYTLSGNRLVIVITGVPEQVRKELAKEAERLKAEFNINVQYQIMGSGSGVMVIVFEGDDLEALEKALKEMIRQARKFAGTVTYTLSGNRLVIVITGVPEQVRKELAKEAERLKAEFNINVQYQIMTGSLEHHHHHHMGVMVIVFEGDDLEALEKALKEMIRQARKFAGTVTYTLSGNRLVIVITGVPEQVRKELAKEAERLKAEFNINVQYQIMGSGSGVMVIVFEGDDLEALEKALKEMIRQARKFAGTVTYTLSGNRLVIVITGVPEQVRKELAKEAERLKAEF...
4HHU_2_k12
0
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s574
Q9H2K2
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C[C@]1(n2c3c(c4ccccc42)C2=C(C(=O)NC2)C2=c4ccccc4=NC23)OCC[C@]1(O)CO
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8BPW_1_k12
1
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5803
P11838
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][IH0][=CH0][Branch1][P][OH0][CH0][=CH1][CH0][Branch1][C][IH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=Branch2][CH0][Branch1][C][IH0][=CH1][Ring2][Ring1][#Branch1]
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
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EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
3JZC_1_k12
1
-9.7
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s40
P10844
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5K6Q_1_k12
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s150
P39587
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2QT1_1_k12
1
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444205
P01861
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5HVW_1_k12
0
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s507
P11653
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CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O
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4REQ_4_k12
1
-10.1
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679
P43133
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3T87_2_k12
0
-2
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
IdVaGqGfYdTfCcGdAfNlTpVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIqNvVdVdEdGdNrEiQdFtIfStAwSpKdSkIaVqHpPpSpYqNdSvNvTlLrNdNsDgImMmLmItKtLtKpSdAtAhSdLdNdSsRsVhAdSgIfSaLaPdTpSdCaAdSdAfGfTfQkCwLkIqSkGfWqGaNaThKqSlSpGnTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCqKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1S0R_1_k12
2
-5.9
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