seq
stringlengths 9
511
| smiles
stringlengths 1
1.23k
| affinity_uM
float64 0
1M
| neg_log10_affinity_M
float64 0
15
| smiles_can
stringlengths 1
1.23k
| affinity
float64 -4.17
5.44
| selfies
stringlengths 3
4.34k
|
|---|---|---|---|---|---|---|
GSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY
|
CCO[C@@H]1C[C@H]2[N@H+](C1)C[C@H](N(C2)C(=O)[C@H](C1CCC(CC1)(F)F)NC(=O)[C@@H]([NH2+]C)C)C(=O)N[C@@H]1CCOc2c1cccc2
| 0.0013
| 8.886057
|
CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1
| 1.519903
|
[C][C][O][C@@H1][C][C@@H1][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][N@H1+1][Ring2][Ring2][Branch1][C][Ring2][Ring2][Branch2]
|
FAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTTVWDWELMN
|
COC(=O)c1c(O)cc(c(c1CCc1nccn1Cc1ccccc1)C(=O)OC)O
| 4.2
| 5.376751
|
COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1
| -0.727621
|
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
GCSDVSTELKTPVYKTKLTAEEIRNSAFKPEFPKQYASYERNDETTVMTEYKGSVPFNKNDNVNPLPEGYRHAQPYLKNLWLGYPFMYEYREARGHTYAIQDFLHIDRINRYAEKGGLPATCWNCKTPKMMEWVKESGDGFWAKDVNEFRDKIDMKDHTIGCATCHDPQTMELRITSVPLTDYLVSQGKDPKKLPRNEMRALVCGQCHVEYYFNGPTMGVNKKPVFPWAEGFDPADMYRYYDKHGDLQVKGFEGKFADWTHPASKTPMIKAQHPEYETWINGTHGAAGVTCADCHMSYTRSDDKKKISSHWWTSPMKDPEMRACRQCHSDKTPDYLKSRVLFTQKRTFDLLLAAQEVSVKAHEAVRLANEYQGAKAAGYDDLMIQAREMVRKGQFFWDYVSAENSVGFHNPAKALDTLAQSQQFSQKAIDLAMEATQYGIGKDLSGDIKTIVPPILKMNRKLQQDPEFMKTHKWFQYLPVLPKADQVWDGQKRLV
|
CCCCCCCc1cc(O)c2c(n1=O)cccc2
| 38
| 4.420216
|
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
| -1.340231
|
[C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][O][O-1]
|
EEERAFLVAREELASALRRDSGQAFSLEQLRPLLASSLPLAARYLQLDAARLVRCNAHGEPRNYLNTLSTALNILEKYGRNLLSPQRPRYWRGVKFNNPVFRSTVDAVQGGRDVLRLYGYTEELSFPEGQEEPDEHQVATVTLEVLLLRTELSLLLQNTHPRQQALEQL
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)O)[NH3+]
| 0.29
| 6.537602
|
CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O
| 0.015843
|
[C][S][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK
|
COc1ccc(cc1)NC(=O)[C@@H](Nc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1C)C
| 0.021
| 7.677781
|
COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1
| 0.746067
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][Ring1][P][C][=C][Ring2][Ring1][=N]
|
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHK
|
O=C1N[C@@H](c2c1cccc2)C1=c2ccccc2=N[C@H]1[C@@H]1[NH2+]CCC1
| 440
| 3.356547
|
O=C1N[C@H](C2=c3ccccc3=N[C@H]2[C@H]2CCC[NH2+]2)c2ccccc21
| -2.021454
|
[O][=C][N][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C@H1][Ring1][=Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
|
MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKP
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C
| 3.5
| 5.455932
|
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)C(C)C
| -0.67691
|
[C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C]
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH
|
N#Cc1ccc(cc1Br)COC(=O)[C@@H]1[NH2+]C[C@@]2(C1)C(=O)Nc1c2cccc1
| 2
| 5.69897
|
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br
| -0.521257
|
[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2][Br]
|
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFENRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
| 220
| 3.657577
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.828661
|
[O][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2]
|
EEFAVEKIIDRRVRKGMVEYYLKWKGYPETENTWEPENNLDCQDLIQQYEASR
|
OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)N)[NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 19
| 4.721246
|
C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O
| -1.147437
|
[C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
|
IHHHHHHVINLKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVEEAEKREVDLILLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGNHDWKGLKLFGNFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDESEALRKNEGDFRFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIEQGREIIINRALIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEEADEKGAVFVELKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCRNFPGYVRVVYEEDSGILPDLMGEIDNLVKIE
|
O=C1NC(=N)S/C/1=C/c1ccc(cc1)O
| 200
| 3.69897
|
N=C1NC(=O)/C(=C\c2ccc(O)cc2)S1
| -1.802151
|
[N][=C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][=C]
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMSPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
CC(OC(=O)n1c(cc2c1cc(nc2)Nc1ccc(cc1)c1cnc(n1C)C)c1cnn(c1)C)C
| 0.0033
| 8.481486
|
Cc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)C)cc2)n1C
| 1.260797
|
[C][C][=N][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N][N][Ring2][Ring1][P][C]
|
SLAPCGLVPSARQLEWYNREMIAFFHFGINTFEEYVNEGDGKASTAIFNPTALDCRQWMQTLKAAGIPAAILTAKHADGFCLWPSKYTDYSVKNAAWKNGKGDVVREFVDACEEYGLKAGIYLGPHDRHEHLSPLYTTERYKEYYAHQLGELMSDYGKIWETWWDGAGADELTTPVYRHWYKIVREKQPDCVIFGTKNSYPFADVRWMGNEAGEAGDPCWATTDSVAIRDEAQYYKGLNEGMLDGDAYIPAETDVSIRPSWFYHAEEDSRVKSVRELWDIYCTSVGRNSVLLLNFPPDRRGLIHSTDSLHAALLKQGIDETFSTNLLRGAKVKATNVRGAKYSPEKMLDNEKNTYFAGKDGEVKADIIFTLPKTIEFDCLMIEEVIELGHRTTKWSVEYTVDGKNWITIPEATDKQAIGHKWIVRLAPVKAKQVRLRIQDGKACPAIHTFGVYKQSPVF
|
OC[C@H]1O[C@@H](Sc2ccccc2N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O
| 147
| 3.832683
|
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -1.716515
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
|
MADLELERAADVRWEEQAEISGSSLEDGAYRIKQKGILGYSQIGAGVYKEGTFHTMWHVTRGAVLMHKGKRIEPSWADVKKDLISYGGGWKLEGEWKEGEEVQVLALEPGKNPRAVQTKPGLFKTNTGTIGAVSLDFSPGTSGSPIVDKKGKVVGLYGIANTEK
|
[NH3+]Cc1ccc(cc1)c1ncc(nc1c1ccc(cc1)c1cocc1)NCC1CC[NH2+]CC1
| 0.29
| 6.537602
|
[NH3+]Cc1ccc(-c2ncc(NCC3CC[NH2+]CC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
| 0.015843
|
[NH3+1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][C][=C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][=C][Ring1][=C][C][=C][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][#C]
|
PKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMS
|
CO[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)OS(=O)(=O)O)O
| 9.01
| 5.045275
|
CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
| -0.939914
|
[C][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
|
NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWLVKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGTHHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHKSGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGRFQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKWLCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGPMATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP
|
Nc1ccc(c(c1)C(=O)O)C(=O)O
| 80
| 4.09691
|
Nc1ccc(C(=O)O)c(C(=O)O)c1
| -1.547291
|
[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N]
|
AIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALND
|
N=CCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
| 1.1
| 5.958607
|
N=CCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.354973
|
[N][=C][C][C][S][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
|
SHMRPEPRLITILFSDIVGFTRMSNALQSQGVAELLNEYLGEMTRAVFENQGTVDKFVGDAIMALYGAPEEMSPSEQVRRAIATARQMLVALEKLNQGWQERGLVGRNEVPPVRFRCGIHQGMAVVGLFGSQERSDFTAIGPSVNIAARLQEATAPNSIMVSAMVAQYVPDEEIIKREFLELKGIDEPVMTCVINPNM
|
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
| 2
| 5.69897
|
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
| -0.521257
|
[C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O]
|
MRHERVVIIKNMFHPMDFEDDPLVLNEIREDLRVECSKFGQIRKLLLFDRHPDGVASVSFRDPEEADYCIQTLDGRWFGGRQITAQAWDGTTDY
|
OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](O)C)CCC(=O)O)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CCCNC(=N)N
| 18.9
| 4.723538
|
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
| -1.145969
|
[C][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
GSKKKLERLYGRYKDPQDENKIGVDGIQQFCDDLSLDPASISVLVIAWKFRAATQCEFSRKEFLDGMTELGCDSMEKLKALLPRLEQELKDTAKFKDFYQFTFTFAKNPGQKGLDLEMAVAYWKLVLSGRFKFLDLWNTFLMEHHKRSIPRDTWNLLLDFGNMIADDMSNYDEEGAWPVLIDDFVEYARPVVT
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C)C)C)C)C)CC(C)C)C)[C@H](CC)C)NC(=O)C
| 1.8
| 5.744727
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
| -0.491952
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRINPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
|
ONC(=O)[C@H](N(S(=O)(=O)c1ccc(c(c1)C)F)C)C
| 9.6
| 5.017729
|
Cc1cc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)ccc1F
| -0.957556
|
[C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring1][P][F]
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPINIIGRNLLTQIGCTLNF
|
CC[C@@H](CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
| 0.000005
| 11.30103
|
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
| 3.066566
|
[C][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
[NH3+]CCC[C@@H](C(=O)O)NC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C
| 0.87
| 6.060481
|
CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)O
| -0.289728
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch2][N][P@@][=Branch1][C][=O][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][O]
|
SLYRVLILNDDYTPMEFVVYVLERFFNKSREDATRIMLHVHQNGVGVCGVYTYEVAETKVAQVIDSARRHQHPLQCTMEKD
|
CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C
| 0.15
| 6.823909
|
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O
| 0.199207
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Nc1nc(sc1[C@@H](c1cccc(c1)C(F)(F)F)O)Nc1ccccc1
| 100
| 4
|
Nc1nc(Nc2ccccc2)sc1[C@H](O)c1cccc(C(F)(F)F)c1
| -1.609357
|
[N][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
|
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)CCC1=NC2=CC=CCC2=N1
| 740
| 3.130768
|
O=C(O)CCC1=NC2=CC=CCC2=N1
| -2.166054
|
[O][=C][Branch1][C][O][C][C][C][=N][C][=C][C][=C][C][C][Ring1][=Branch1][=N][Ring1][=Branch2]
|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
CCC(C(=O)N[C@H](C(=O)NC1(CCCC1)C(=O)NC(c1ccccc1)c1ccccc1)CCCNC(=N)N)(NC(=O)C(C)C)CC
| 0.001
| 9
|
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
| 1.592878
|
[C][C][C][Branch1][Ring1][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch1]
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O
| 820
| 3.086186
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.194606
|
[O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
|
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
|
CC(=O)NCCc1cccc(c1)c1cccc(c1)C(=O)O
| 170
| 3.769551
|
CC(=O)NCCc1cccc(-c2cccc(C(=O)O)c2)c1
| -1.756947
|
[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C]
|
TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQ
|
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)N
| 0.00094
| 9.026872
|
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
| 1.610088
|
[C][S][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O]
|
VQAVQHVVIGPCVYHGTLIHCAVKSVSQFLTEGIIMKDFSHPNVLSLLGICGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGLARLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY
|
O=C(Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1ccc(cc1)F)NCC[NH+]1CCOCC1
| 0.204
| 6.69037
|
O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
| 0.113682
|
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch2][Ring1][N][S][C][=N][N][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2]
|
DVQLQESGPGLVKPSQSLSLTCTVTGFSITSPYAWNWIRQFPGNTLEWMGYISYRGSTTYHPSLKSRISITRDTSKNQFFLQLNSVTTEDTATYFCSSYGNYGAYSGQGTLVTVSAAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
| 0.000004
| 11.443697
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| 3.157937
|
[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]
|
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG
|
ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C
| 1,200
| 2.920819
|
CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
| -2.300515
|
[C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][N][O]
|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVITNP
|
C[C@@H]1N=NC(=C1CCCOc1cc(ccc1F)C(=O)O)C
| 0.0062
| 8.207608
|
CC1=C(CCCOc2cc(C(=O)O)ccc2F)[C@H](C)N=N1
| 1.085393
|
[C][C][=C][Branch2][Ring1][Branch1][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][F][C@H1][Branch1][C][C][N][=N][Ring2][Ring1][Ring2]
|
MDYDELLKYYELHETIGTGAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKPSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARG
|
COc1cccc(c1)Nc1ncc(c(n1)OCC1CC[NH2+]CC1)c1ccc(cc1)C(=O)NCC(=O)Nc1ccccc1
| 0.007
| 8.154902
|
COc1cccc(Nc2ncc(-c3ccc(C(=O)NCC(=O)Nc4ccccc4)cc3)c(OCC3CC[NH2+]CC3)n2)c1
| 1.051637
|
[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][Branch1][O][O][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][P][=C][Ring2][Ring2][Branch2]
|
DMPVERILEAELAVEPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
|
OC(=O)C[C@@H](/C=C/C[C@H](/C=C/[C@H]1[C@@H](C)CCCC1(C)C)C)C
| 0.09
| 7.045757
|
C[C@H](/C=C/C[C@@H](C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C)CC(=O)O
| 0.341289
|
[C][C@H1][Branch2][Ring1][=Branch2][/C][=C][/C][C@@H1][Branch1][C][C][/C][=C][/C@H1][C@@H1][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
|
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
OC(=O)c1cccc(c1)CN1CCCn2c(C1=O)c(CCCOc1cc(C)c(c(c1)C)Cl)c1c2c(ccc1)c1c(C)nn(c1C)C
| 0.021
| 7.677781
|
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
| 0.746067
|
[C][C][=C][C][Branch2][Branch1][S][O][C][C][C][C][=C][N][Branch2][Ring1][O][C][=C][Branch1][#C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][C][=C][Ring1][P][Ring1][=C][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring2][Ring1][#C][=O][=C][C][Branch1][C][C][=C][Ring2][Ring2][N][Cl]
|
WALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
|
O=C(N1CCN(CC1)C(=O)C)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccccc1Cl)F
| 0.0043
| 8.366532
|
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
| 1.187175
|
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][C][C][Ring2][Ring2][Branch2]
|
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQ
|
C[C@H]([NH3+])C(=O)O
| 0.6
| 6.221849
|
C[C@H]([NH3+])C(=O)O
| -0.186381
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=c1cc(oc2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1
| 1
| 6
|
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
| -0.328463
|
[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1]
|
AGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYE
|
CCNC(=O)Nc1nc(c(s1)c1ccc[nH]1)CO
| 2.5
| 5.60206
|
CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1
| -0.583323
|
[C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][C][O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][S][Ring1][N]
|
GSPVDICTAKPRDIPMNPMCIYRSKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVSDAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVANPCV
|
CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OC)OC)C(=O)O
| 0.0004
| 9.39794
|
CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]5OS(=O)(=O)O)[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
| 1.847737
|
[C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][#Branch2][#C][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch2][=C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][#Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][S][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring1][P][O][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring2][=Branch1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][#Branch1][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
|
RDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFGLSRLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK
|
CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
| 0.00624
| 8.204815
|
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
| 1.083604
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][=N][C][=C][Ring2][Ring1][Branch1][Cl]
|
ADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRRCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELGSH
|
S=C1NC(=O)/C(=C/c2ccc(cc2)NCc2ccc(c(c2)C(=O)/N=C(\C(=O)O)/C=C/C(=O)O)F)/S1
| 253
| 3.596879
|
O=C(O)/C=C/C(=N/C(=O)c1cc(CNc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc1F)C(=O)O
| -1.867534
|
[O][=C][Branch1][C][O][/C][=C][/C][=Branch2][Ring2][O][=N][/C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][F][C][=Branch1][C][=O][O]
|
LLIEPARIEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRERM
|
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC1=NC=NC1)CC(=O)N)CCC(=O)O)COP(=O)(O)O)C
| 6.083
| 5.215882
|
CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)O)[C@@H](C)O)C(=O)O
| -0.830649
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CSCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCC)C)O)CC(C)C)NC(=O)[C@@H](NC(=O)C)CC(C)C
| 0.053
| 7.275724
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
| 0.488571
|
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O]
|
SPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPAQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS
|
CCS(=O)(=O)Oc1ccccc1
| 290
| 3.537602
|
CCS(=O)(=O)Oc1ccccc1
| -1.905498
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
TYMNNTEAICDVKGFAPFSKDNGIRIGSRGHIFVIREPFVSCSPIECRTFFLTQGSLLNDKHSNGTVKDRSPFRTLMSVKVGQSPNVYQARFEAVAWSATACHDGKKWMTVGVTGPDSKAVAVIHYGGVPTDVINSWAGDILRTQESSCTCIQGDCYWVMTDGPANRQAQYRIYKANQGRIIGQADISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGIPSDTPRGEDAQFTGSCTSPMGNQGYGVKGFGFRQGTDVWMGRTISRTSRSGFEILRIKNGWTQTSKEQVRKQVVVDNLNWSGYSGSFTLPVELSGKDCLVPCFWVEMIRGKPEEKTIWTSSSSIVMCGVDYEIADWSWHDGAILPFDID
|
OCCCc1nnn(c1)[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O
| 0.43
| 6.366532
|
CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(CCCO)nn2)[C@H]1NC(C)=O
| -0.093719
|
[C][C][C][Branch1][Ring1][C][C][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][=C][N][C][=C][Branch1][Branch1][C][C][C][O][N][=N][Ring1][=Branch2][C@H1][Ring2][Ring1][C][N][C][Branch1][C][C][=O]
|
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEH
|
COc1ccccc1NC(=O)c1ccc(cc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
| 0.008
| 8.09691
|
COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
| 1.014497
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
|
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL
|
Clc1ccc(c(c1)Cl)CS[C@H]1N=NC(=N1)N
| 0.24
| 6.619789
|
NC1=N[C@@H](SCc2ccc(Cl)cc2Cl)N=N1
| 0.068479
|
[N][C][=N][C@@H1][Branch1][#C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=N][Ring1][#C]
|
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
|
O=Cc1cc2n(c1N[C@H]([C@@](S(=O)=O)(COC(=O)Cc1ccccc1)C)C(=O)O)cccc2
| 0.042
| 7.376751
|
C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[SH](=O)=O
| 0.553273
|
[C][C@][Branch1][S][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][N][C@@H1][Branch2][Ring1][Ring1][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][N][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][SH1][=Branch1][C][=O][=O]
|
NFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR
|
C[C@H]([NH3+])C(=O)Nc1cccc(n1)N
| 110
| 3.958607
|
C[C@H]([NH3+])C(=O)Nc1cccc(N)n1
| -1.635867
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1]
|
DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESC
|
O=C1N(C)[C@H](S)c2c(N1C)nc([nH]2)SCC[NH+]1CCCC1
| 0.9
| 6.045757
|
CN1C(=O)N(C)[C@H](S)c2[nH]c(SCC[NH+]3CCCC3)nc21
| -0.299158
|
[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][S][C][NH1][C][Branch1][O][S][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][C][=Ring1][=N][Ring2][Ring1][Ring2]
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
CC(c1ccc(cc1)[C@@H]1NC(=O)c2c(N1)nccc2)C
| 0.36
| 6.443697
|
CC(C)c1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1
| -0.044298
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring1][P]
|
RLPYDASKWEFPRDRLKLGKPLQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH
|
Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1
| 25
| 4.60206
|
Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1
| -1.22377
|
[C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1]
|
KWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETM
|
CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1cc(nn1c1ccc2c(c1)cccn2)C(C)(C)C
| 0.004
| 8.39794
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
| 1.20729
|
[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=C][=C][C][=N][Ring2][Ring2][Branch1]
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES
|
Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(c(c1)C)F)Cl
| 0.07
| 7.154902
|
Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
| 0.41119
|
[C][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][O][F]
|
SKYLRLLRPVAWLCFLLPYAVGFGFGITPNASLQHAVLGLLSFAFWMAFSFTINALYDRDVDRLHDGLNLSMQPLVTGEISVREAWLYCIAFLALSLATAAAINEKFFLAMLGANIIGYVYSAPPRFKAWPVMDVICNALAAVLAFYAGLSIGGAEVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRWDGEKLNVSPNLILTPFGIISALFIAYGFAVISV
|
C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
| 3.2
| 5.49485
|
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
| -0.651985
|
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
|
C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C
| 0.0669
| 7.174574
|
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| 0.423789
|
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGY
|
N=C1N[C@](C(=O)N1C)(c1ccsc1)c1cccc(c1)c1cccnc1
| 0.01
| 8
|
CN1C(=N)N[C@](c2ccsc2)(c2cccc(-c3cccnc3)c2)C1=O
| 0.952431
|
[C][N][C][=Branch1][C][=N][N][C@][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][#Branch1][=O]
|
DELLKYYELHETIGTGGFAKVKLACHILTGEMVAIKIMDKNTLGSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCGSLAYAAPELIQGKSYLGSEADVWSMGILLYVLMCGFLPFDDDTAAALVAKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR
|
[NH3+]CCCOc1cc(ccc1C(=O)Nc1ccccc1)Nc1cc(O)cc(c1)OC
| 4.2
| 5.376751
|
COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
| -0.727621
|
[C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][P][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][O][C][C][C][NH3+1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N]
|
PSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
|
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 7.3
| 5.136677
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.881376
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT
|
OCc1ccccc1O[P@](=O)(OCc1ccccc1)O
| 1,200
| 2.920819
|
O=[P@](O)(OCc1ccccc1)Oc1ccccc1CO
| -2.300515
|
[O][=P@][Branch1][C][O][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O]
|
EAVKTFNSELYSLNDYKPPISKAKMTQITKAAIKAIKFYKHVVQSVEKFIQKCKPEYKVPGLYVIDSIVRQSRHQFGQEKDVFAPRFSNNIISTFQNLYRCPGDDKSKIVRVLNLWQKNNVFKSEIIQPLLDMAAALE
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])COP(=O)(O)O
| 90
| 4.045757
|
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
| -1.580052
|
[C][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
|
NC(=N)NCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@@H](O)C)Cc1ccccc1
| 0.0172
| 7.764472
|
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 0.801587
|
[C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG
|
Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C
| 0.000047
| 10.327902
|
C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
| 2.443329
|
[C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
|
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI
|
ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O
| 0.093
| 7.031517
|
O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
| 0.332169
|
[O][=C][Branch2][Ring2][Ring2][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][N][O]
|
SLAGAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISIRMLINQHTLIFDPAHPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTGYGLPISRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHYQTIQEAGDWCVP
|
O=C1C=C[C@@H](C(=C1)O)S(=O)(=O)n1cc2c(c1)ccc(c2)O
| 0.426
| 6.37059
|
O=C1C=C[C@H](S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1
| -0.09112
|
[O][=C][C][=C][C@H1][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]
|
EPTYCLCHQVSYGEMIGCDNPDCSIEWFHFACVGLTTKPRGKWFCPRCSQE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C=O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
| 7.9
| 5.102373
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| -0.903346
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN
|
COC1=C(CC(=O)N2[C@@H]1SC[C@H]2C(=O)O)Cc1cccc2c1cccc2
| 65.6
| 4.183096
|
COC1=C(Cc2cccc3ccccc23)CC(=O)N2[C@H](C(=O)O)CS[C@H]12
| -1.492094
|
[C][O][C][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][C@H1][Ring2][Ring1][Branch2][Ring1][Branch2]
|
RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHGGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDSSC
|
O[C@@H]1[C@H]2CO[P@@](=O)(O)O[P@](=O)(O)OCC3=C([C@H]([C@H](n4c5ncn([C@@H]([C@@H]1O)O2)c(=O)c5nc4)O3)O)O
| 260
| 3.585027
|
O=c1c2ncn3c2ncn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OCC2=C(O)[C@@H](O)[C@H]3O2)[C@@H](O)[C@H]1O
| -1.875125
|
[O][=C][C][N][=C][N][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C@@H1][O][C@H1][Branch2][Ring2][Ring2][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O]
|
GPLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPGRVEPYVDFAEFYRLWSVDHG
|
CC(Oc1cc(ccc1NC(=O)c1csc(n1)c1cccc(c1)C(=O)Nc1ccccc1)C(=O)N1CC[NH+](CC1)C)C
| 0.61
| 6.21467
|
CC(C)Oc1cc(C(=O)N2CC[NH+](C)CC2)ccc1NC(=O)c1csc(-c2cccc(C(=O)Nc3ccccc3)c2)n1
| -0.190978
|
[C][C][Branch1][C][C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][=N][Ring2][Ring1][Ring2]
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
[NH3+]C[C@H](c1ccc(cc1)Cl)c1ccc(cc1)C1=CN=NC1
| 0.28
| 6.552842
|
[NH3+]C[C@H](c1ccc(Cl)cc1)c1ccc(C2=CN=NC2)cc1
| 0.025603
|
[NH3+1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][N][=N][C][Ring1][Branch1][C][=C][Ring1][O]
|
SEVQLVESGGGLVQPGGSLRLSCVTSGFTFRKFGMSWVRQAPGKGLEWVASISTPRGSTTYYSDSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCTRGYSSTSYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
|
[NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)O)CC1=NC=NC1)[C@H](O)C)C(C)C)C(C)C)Cc1ccc(cc1)O)CC(=O)N)[NH3+]
| 0.232
| 6.634512
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)O)[C@@H](C)OP(=O)(O)O)[C@@H](C)O)C(C)C
| 0.077908
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C]
|
MSAKELCENDDLATSLVLDPYLGFQTHKMNRQEELKEVIERFKKDEHLEKAFKCLTSGEWARHYFLNKNKMQEKLFKEHVFIYLRMFATDSGFEILPCNRYSSEQNGAKIVATKEWKRNDKIELLVGCIAELSEIEENMLLRHGENDFSVMYSTRKNCAQLWLGPAAFINHDCRPNCKFVSTGRDTACVKALRDIEPGEEISCYYGDGFFGENNEFCECYTCERRGTGAFKS
|
Clc1cc2c(nnc(c2cc1Cl)NC1CCCC1)c1ccncc1
| 0.0275
| 7.560667
|
Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl
| 0.671062
|
[Cl][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl]
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
Nc1nc2ccccc2nc1N1CCCC1
| 870
| 3.060481
|
Nc1nc2ccccc2nc1N1CCCC1
| -2.211069
|
[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1]
|
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
|
CS(=O)(=O)Nc1ccc(cn1)Nc1ncc2c(n1)n(nc2)C1CCCCCC1
| 0.017
| 7.769551
|
CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
| 0.804841
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=N][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][S][C][=N][Ring2][Ring1][#Branch1]
|
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTASGSLVPR
|
NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N
| 0.00068
| 9.167491
|
N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
| 1.700147
|
[N][=C][Branch1][C][N][N][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][Ring2][Branch1][#C][=O]
|
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGYSTDYYRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG
|
F[C@@H]1CN(CC[C@@H]1Oc1cc(OCC(O)(C)C)ccc1C(=O)N)C(=O)Cc1ccc(cc1)OC(F)(F)F
| 0.0026
| 8.585027
|
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1
| 1.32711
|
[C][C][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring2][#Branch1][O][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C@H1][Ring2][Ring1][Ring2][F][=C][Ring2][Ring1][#C]
|
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
[NH3+]CCCC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CO)CC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CC(C)C)CCSC)Cc1ccccc1
| 23.6
| 4.627088
|
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)OP(=O)(O)O
| -1.20774
|
[C][S][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
Fc1ccc(cc1)C[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N[C@@H](CCCNC(=O)[C@@H](NC1=O)Cc1ccc(cc1)N(=O)=O)C(=O)O
| 0.004
| 8.39794
|
O=C1/C=C/C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NCCC[C@@H](C(=O)O)N1
| 1.20729
|
[O][=C][/C][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring2][Branch1][Ring1]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
[NH3+][C@H]1C[C@@H]1c1ccccc1
| 13,300
| 1.876148
|
[NH3+][C@H]1C[C@@H]1c1ccccc1
| -2.969571
|
[NH3+1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFRGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIMDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKDLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYKRIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDDVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKDPAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVAVVWEKTHKRK
|
CCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O
| 1.84
| 5.735182
|
CCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O
| -0.498065
|
[C][C][C][C][C][NH2+1][C][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
SGFEFHGYARSGVIMNDSGASTKSGAYITPAGETGGAIGRLGNQADTYVEMNLEHKQTLDNGATTRFKVMVADGQTSYNDWTASTSDLNVRQAFVELGNLPTFAGPFKGSTLWAGKRFDRDNFDIHWIDSDVVFLAGTGGGIYDVKWNDGLRSNFSLYGRNFGDIDDSSNSVQNYILTMNHFAGPLQMMVSGLRAKDNDERKDSNGNLAKGDAANTGVHALLGLHNDSFYGLRDGSSKTALLYGHGLGAEVKGIGSDGALRPGADTWRIASYGTTPLSENWSVAPAMLAQRSKDRYADGDSYQWATFNLRLIQAINQNFALAYEGSYQYMDLKPEGYNDRQAVNGSFYKLTFAPTFKVGSIGDFFSRPEIRFYTSWMDWSKKLNNYASDDALGSDGFNSGGEWSFGVQMETWF
|
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 50,000
| 1.30103
|
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -3.337904
|
[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
|
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLD
|
CNC(=O)c1ccc2c(c1)n1c(nnc1c(n2)C)c1cc(OCC(C)C)ccc1Cl
| 0.00024
| 9.619789
|
CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1
| 1.98982
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][C][=C][Ring1][O][Cl][N][Ring1][P][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
|
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
|
COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O
| 7
| 5.154902
|
COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1
| -0.869704
|
[C][O][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][O][Ring1][N]
|
GPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS
|
OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1c(ccc2)OCc1ccccc1
| 370
| 3.431798
|
OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O
| -1.97326
|
[O][C][C@H1][C][C@@H1][Branch2][Ring1][=N][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
|
[NH3+]CCC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
| 0.64
| 6.19382
|
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1
| -0.204332
|
[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][NH3+1][C][C][Ring1][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2]
|
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
|
SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H]([C@H](O)C)[NH3+].CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)[C@H](O)C)CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CS)CCCNC(=N)N)CCC(=O)N)CO
| 11.56
| 4.937042
|
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O.C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(N)=O
| -1.009231
|
[C][S][C][C][C@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O].[C][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O]
|
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPASTFKMLNALIGLENHKATTNEIFKWDGKKRTYPWEKDMTLGEAMALSAVPVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVNFADDLAHNRLPFKLTQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGWLTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
|
O=C(OC(C)(C)C)Nc1cccc(c1)B(O)O
| 475
| 3.323306
|
CC(C)(C)OC(=O)Nc1cccc(B(O)O)c1
| -2.042743
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]
|
TRVFKKASPNGKLTVYLGKRDFVDHIDLVEPVDGVVLVDPEYLKERRVYVTLTCAFRYGREDLDVLGLTFRKDLFVANVQSFPPAPEDKKPLTRLQERLIKKLGEHAYPFTFEIPPNLPCSVTLQPGPEDTGKACGVDYEVKAFCAENLEEKIHKRNSVRLVIRKVQYAPERPGPQPTAETTRQFLMSDKPLHLEASLDKEIYYHGEPISVNVHVTNNTNKTVKKIKISVRQYADICLFNTAQYKCPVAMEEADDTVAPSSTFCKVYTLTPFLANNREKRGLALDGKLKHEDTNLASSTLLREGANREILGIIVSYKVKVKLVVSSSDVAVELPFTLMHPKDIVFEDFARQRLK
|
OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
| 0.085
| 7.070581
|
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
| 0.357187
|
[O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL
|
Fc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1N(=O)=O)N(=O)=O
| 0.96
| 6.017729
|
O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(F)cc2)CC1
| -0.317109
|
[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][N][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C]
|
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
|
OC(=O)Cc1sc2c(c1C)cc(cc2)Cl
| 500
| 3.30103
|
Cc1c(CC(=O)O)sc2ccc(Cl)cc12
| -2.05701
|
[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=C][Ring1][#Branch1]
|
MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEEARVE
|
OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)[NH3+]
| 3.4
| 5.468521
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@H]1O
| -0.668847
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O][C@H1][Ring1][=C][O]
|
NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGQNPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDQAAQKLEQFVSLLMASIPV
|
Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C
| 3.5
| 5.455932
|
C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O
| -0.67691
|
[C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
|
PQITLWKRPLVTIRIGGQLKEALLNTGSDFTVLEEMNLPGKWKPKMIRGIGGFIKVRQYDQIPVEILGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNFGGPQITLWKRPLVTIRIGGQLKEALLNTGSDDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEILGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF
|
O=C([C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)N[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C
| 2.52
| 5.598599
|
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
| -0.585539
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
KDELLYLNKAVVFGSGAFGTALAMVLSKKCREVCVWHMNEEEVRLVNEKRENVLFLKGVQLASNITFTSDVEKAYNGAEIILFVIPTQFLRGFFEKSGGNLIAYAKEKQVPVLVCTKGIERSTLKFPAEIIGEFLPSPLLSVLAGPSFAIEVATGVFTCVSIASADINVARRLQRIMSTGDRSFVCWATTDTVGCEVASAVKNVLAIGSGVANGLGMGLNARAALIMRGLLEIRDLTAALGGDGSAVFGLAGLGDLQLTCSSELSRNFTVGKKLGKGLPIEEIQRAVAEGVATADPLMRLAKQLKVKMPLCHQIYEIVYKKKNPRDALADLLSCGLQDEGLPPLFK
|
FC1=N[C@H](Cl)C2=NC=NC2=N1
| 5,000
| 2.30103
|
FC1=N[C@H](Cl)C2=NC=NC2=N1
| -2.697457
|
[F][C][=N][C@H1][Branch1][C][Cl][C][=N][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2]
|
KPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYL
|
[NH3+][C@H](C(=O)O)C(C)C
| 3,600
| 2.443697
|
CC(C)[C@H]([NH3+])C(=O)O
| -2.606086
|
[C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
|
APEFGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECR
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 2.2
| 5.657577
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
| -0.547767
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKL
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)[NH3+]
| 1
| 6
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O
| -0.328463
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
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