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
|
|---|---|---|---|---|---|---|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSERAA
|
Clc1ccc(cc1)C[C@@]1(CC[N@H+](CC1)Cc1ccccc1)C(=O)CC(=O)C(=O)O
| 0.43
| 6.366532
|
O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1
| -0.093719
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
|
KYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFS
|
O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O
| 21,700
| 1.66354
|
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
| -3.105736
|
[C][C@@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
O=Cc1ccc(cc1)NC(=N)N
| 10,000
| 2
|
N=C(N)Nc1ccc(C=O)cc1
| -2.890251
|
[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
|
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER
|
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2
| 0.5
| 6.30103
|
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
| -0.135669
|
[C][N+1][Branch1][C][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1]
|
DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQLSVALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLSSRRCDDVEQTTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQLVGVTERESYVKA
|
[NH3+]CCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@@H](c1ccccc1)CC)O)C)CC(=O)N(C)C
| 0.05
| 7.30103
|
CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1
| 0.504778
|
[C][C][C@@H1][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
SHRYVETMLVADQSMAEFHGSGLKHYLLTLFSVAARLYKHPSIRNSVSLVVVKILVIHDEQKGPEVTSNAALTLRNFCNWQKQHNPPSDRDAEHYDTAILFTRQDLCGSQTCDTLGMADVGTVCDPSRSCSVIEDDGLQAAFTTAHELGHVFNMPHDDAKQCASLNDSHMMASMLSNLDHSQPWSPCSAYMITSFLDNGHGECLMDKPQNPIQLPGDLPGTSYDANRQCQFTFGEDSKHCPTCSTLWCTGVLVCQTKHFPWADGTSCGEGKWCINGKCVNKLVP
|
O=CN([C@](CS(=O)(=O)N1CC[C@H](CC1)CCc1c(C)noc1C)(C[C@@H](c1ncc(cn1)F)C)C)O
| 0.00069
| 9.161151
|
Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
| 1.696087
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][P][C][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][Branch1][C][O][C][=O][C][C][Ring2][Ring1][#Branch2]
|
SLVPVYIYSPEYVSMCDSLIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVI
|
ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C
| 0.13
| 6.886057
|
CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
| 0.239009
|
[C][C][Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][O][=C][\C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
|
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLTIIYMPPENYEASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
|
Fc1ccc(cc1)C1=NC(=N[C@@H]1c1ccncc1)c1ccc(cc1)[S@H](O)C
| 0.2
| 6.69897
|
C[S@@H](O)c1ccc(C2=N[C@H](c3ccncc3)C(c3ccc(F)cc3)=N2)cc1
| 0.11919
|
[C][S@@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
|
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQ
|
Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CCCC1
| 0.15
| 6.823909
|
Nc1ncc2cc(-c3ccccc3)c(N3CCCC3)nc2n1
| 0.199207
|
[N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring1][P][=N][Ring2][Ring1][Branch1]
|
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD
|
OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C
| 0.00067
| 9.173925
|
Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
| 1.704268
|
[C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][#C]
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNAL
|
Nc1cccc(c1)B(O)O
| 7.3
| 5.136677
|
Nc1cccc(B(O)O)c1
| -0.881376
|
[N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2]
|
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNAIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVLLEAFGGGFTWGSALVRF
|
OCc1ccc(c(c1)c1ccc(nc1)N1CCC(CC1)C(=O)O)F
| 0.53
| 6.275724
|
O=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1
| -0.151876
|
[O][=C][Branch1][C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][F][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1]
|
EINPKFKDLRAYYTKPSLEFKNEIGIILKKWTTIRFMNVVPDYFIYKIALVGKDDKKYGEGVHRNVDVFVVLEENNYNLEKYSVGGITKSNSKKVDHKAGVRITKEDNKGTISHDVSEFKITKEQISLKELDFKLRKQLIEKNNLYGNVGSGKIVIKMKNGGKYTFELHKKLQENRMADVIDGTNIDNIEVNIK
|
OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 0.087
| 7.060481
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| 0.350719
|
[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][Ring2][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
|
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA
|
O=C([C@@H]1SCCN1C(=O)Cn1nc(c2c1nccc2)C(=O)N)Nc1cccc(n1)Br
| 0.01885
| 7.724689
|
NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12
| 0.776109
|
[N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][S][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][=N][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1]
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1CC[C@H]1OC[C@H]([NH2+]C1)COC(=O)NCc1ccccc1
| 0.0061
| 8.21467
|
COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1C[NH2+][C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
| 1.089916
|
[C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][C][NH2+1][C@H1][Branch1][P][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKLAAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREMTGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRIHITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
|
C/N=C/1\CCCC=C1C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.13
| 6.886057
|
C/N=C1\CCCC=C1C(=O)O[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
| 0.239009
|
[C][/N][=C][\C][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][O][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][=N][O]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
O=C1Nc2c(/C/1=C\1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O
| 0.035
| 7.455932
|
O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O
| 0.603984
|
[O][=C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][/C][Ring1][=N][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O]
|
ENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS
|
S=c1[nH]c2ccccc2c(=O)[nH]1
| 324
| 3.489455
|
O=c1[nH]c(=S)[nH]c2ccccc12
| -1.936334
|
[O][=C][NH1][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
|
SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN
|
CC[NH+](Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC
| 1,350
| 2.869666
|
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
| -2.333276
|
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O]
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C
| 1.686
| 5.773142
|
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
| -0.473753
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][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][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O]
|
MELTLYNGEKKTFYSRPNNHDNCWLNAILQLFRYVEEPFFDWVYSSPENLTLEAIKQLEDLTGLELHEGGPPALVIWNIKHLLHTGIGTASRPSEVCVVDGTDMCLADFHAGIFLKGQEHAVFACVTSNGWYAIDDEDFYPWTPDPSDVLVFVPYDQEP
|
NC(=N)NCCCCNC(=O)[C@H](NC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=N)N)O)CC(C)C
| 0.03
| 7.522879
|
CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(=N)N
| 0.64686
|
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][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][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N]
|
MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGLQVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAEPKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATIDRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLIHALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVPTFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERYGMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMIEVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKDLVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAVVVRDKGATIDEAQVLHGLDGQLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRETYKDIYK
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.31
| 6.508638
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.002707
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
|
PITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESM
|
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)CC)C)Oc1nccc2c1cc(Br)cc2)C(=O)NS(=O)(=O)C1CC1
| 0.002
| 8.69897
|
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@@H](C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1
| 1.400084
|
[C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][Ring2][P][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][C][N][Ring1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1]
|
PKITLLTLIKTAEHWARQDIRTIEDSKLRALLTLCAVMTRKFSKSQLSLLCETHLRREGLGQDQAEPVLEVYQRLHSDKGGSFEAALWQQWDRQSLIMFITAFLNIALQLPCESSAVVVSGLRTLVP
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])C
| 0.75
| 6.124939
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
| -0.248446
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][=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][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][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][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][O]
|
KWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR
|
CC(c1ccc(cc1)S(=O)(=O)N[C@@H]1SC(=N[NH+]1C)S(=O)(=O)N)(C)C
| 0.0082
| 8.086186
|
C[NH+]1N=C(S(N)(=O)=O)S[C@H]1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
| 1.007629
|
[C][NH1+1][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C@H1][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
|
VYLDRKLLTLEDKELGFGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNHHHH
|
NC(=O)c1cnc(nc1Nc1cccc(c1)n1nccn1)N[C@@H]1CCCC[C@@H]1[NH3+]
| 0.013
| 7.886057
|
NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1
| 0.879456
|
[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH3+1][N][=C][Ring1][=C][N][C][=C][C][=C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][=C][Ring1][O]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCG
|
Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cncnc1
| 0.1
| 7
|
Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
| 0.311984
|
[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S]
|
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMDAGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYNPLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVKGYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP
|
OC[C@H]1N[C@@H](NO)[C@@H]([C@H]([C@@H]1O)O)O
| 600
| 3.221849
|
OC[C@H]1N[C@@H](NO)[C@H](O)[C@@H](O)[C@@H]1O
| -2.107722
|
[O][C][C@H1][N][C@@H1][Branch1][Ring1][N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
|
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
COc1cccc(n1)c1cc(F)ccc1[C@@H]1NC(=O)c2c(C1)nc(nc2C)N
| 0.013
| 7.886057
|
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
| 0.879456
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@H1][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][=N][Ring2][Ring1][#Branch2]
|
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYAAALEHHHH
|
O=C(CC(=O)O)C[NH2+]Cc1cc(F)c(cc1F)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
| 0.08
| 7.09691
|
Cc1c(COc2cc(F)c(C[NH2+]CC(=O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
| 0.37405
|
[C][C][=C][Branch2][Ring1][=C][C][O][C][=C][C][Branch1][C][F][=C][Branch1][=C][C][NH2+1][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][=C][Ring1][S][F][C][=C][C][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
|
O=C(c1ccc2c(c1)nccn2)NCc1ccco1
| 11.7
| 4.931814
|
O=C(NCc1ccco1)c1ccc2nccnc2c1
| -1.012579
|
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEA
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CN2C1=CC=C(C2)C(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(F)cc(c1)F)COP(=O)(O)O
| 0.005
| 8.30103
|
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)C1=CC=C2N(C=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1
| 1.145225
|
[O][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][C][=C][C][=C][N][Branch2][Ring1][=N][C][=C][N][Ring1][Branch1][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][Ring2][Ring1][=Branch1]
|
KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
|
OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
| 0.37
| 6.431798
|
CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
| -0.051919
|
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][Cl][=C][C][=C][Ring2][Ring1][Ring1][O]
|
DFHWEEYLKETGSISAPSECFRQSQIPPVNDFKVGMKLEARDPRNATSVCIATVIGITGARLRLRLDGSDNRNDFWRLVDSPDIQPVGTCEKEGDLLQPPLGYQMNTSSWPMFLLETLNGSEMASATLFKKEPPKPPLNNFKVGMKLEAIDKKNPYLICPATIGDVKGDEVHITFDGWSGAFDYWCKYDSRDIFPAGWCRLTGDVLQPPGT
|
CCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCC[NH2+]C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC1=NC=NC1)CCCNC(=N)N)CC(C)C)CC(C)C
| 102
| 3.9914
|
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCC[NH2+]C)C(=O)NCC(=O)O
| -1.614865
|
[C][C][C][C@H1][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
|
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAFDGSSIRGFQSDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNIRPHPYEFALYYDV
|
Clc1ccc(cc1Cl)Cn1c(=O)n(C)c2c(c1=O)n(C)c(n2)N1CCOCC1
| 2.5
| 5.60206
|
Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
| -0.583323
|
[C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][P][C]
|
MASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEVE
|
O=C1CCCCC/C=C/CCN(C(=O)c2c(C1)c(Cl)c(cc2O)O)C
| 144
| 3.841638
|
CN1CC/C=C/CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
| -1.71078
|
[C][N][C][C][/C][=C][/C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O]
|
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDFKNRELQIMRKLDHCNIVRLRYFFYSSDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA
|
O=C(C1CC1)Nc1nccc(c1)c1ccc2c(c1)cncc2
| 0.074
| 7.130768
|
O=C(Nc1cc(-c2ccc3ccncc3c2)ccn1)C1CC1
| 0.395734
|
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=N][Ring1][S][C][C][C][Ring1][Ring1]
|
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKI
|
O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@@]23[C@H]1C[C@H](C[C@H]3O)C(=C)C2
| 0.789
| 6.102923
|
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1C[C@H]3O
| -0.262546
|
[C][=C][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][C][C@@H1][Ring2][Ring1][N][C][C@H1][Ring2][Ring1][N][O]
|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
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[NH+](C)C
| 77
| 4.113509
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](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
| -1.53666
|
[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][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][C][NH1+1][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]
|
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQH
|
COc1ccc(cc1)[C@@H](N(C(=O)c1o[nH]c(=O)c1)C)C(=O)Nc1ccc(cc1)[Si](C)(C)C
| 0.06
| 7.221849
|
COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
| 0.454066
|
[C][O][C][=C][C][=C][Branch2][Ring2][=C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
|
MVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLT
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])Cc1ccccc1)CC(C)C)CCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)OP(=O)(O)O)COP(=O)(O)O
| 25.8
| 4.58838
|
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
| -1.232531
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][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][C][NH3+1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=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][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][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][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
MSDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTT
|
C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C
| 0.005
| 8.30103
|
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
| 1.145225
|
[C][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
CCOC(=O)n1ccc2c1cc(cc2)C(=O)Nc1cc(ccc1C)C(=O)N[C@@H]1C=C1
| 0.023
| 7.638272
|
CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21
| 0.720763
|
[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2]
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQATTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N=C1SC[C@H]2[C@@](N1)(OCC2)c1cc(ccc1F)NC(=O)c1ccc(cn1)Br
| 0.033
| 7.481486
|
N=C1N[C@@]2(c3cc(NC(=O)c4ccc(Br)cn4)ccc3F)OCC[C@H]2CS1
| 0.62035
|
[N][=C][N][C@@][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][O][C][C][C@H1][Ring2][Ring1][=Branch1][C][S][Ring2][Ring1][#Branch2]
|
SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMA
|
OC(=O)Cc1ccccc1NC(=O)c1ccc(cc1)Cc1c[nH]c2c1c(=O)[nH]c(=N)[nH]2
| 16
| 4.79588
|
N=c1[nH]c(=O)c2c(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c[nH]c2[nH]1
| -1.099638
|
[N][=C][NH1][C][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring1][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C]
|
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL
|
CC(=O)N1CCc2c(C1)c(nn2[C@@H]1COCC1)N1CCCc2c1ccc(c2)c1cnn(c1)C
| 0.016
| 7.79588
|
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
| 0.821703
|
[C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring2][O][C][Branch2][Ring1][O][N][C][C][C][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring1][N][Ring1][S][=N][N][Ring2][Ring1][Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][=C]
|
ELRVGNRYRLGRKIGSDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
|
OCc1nccc(c1)c1c[nH]nc1c1ccc(cc1)F
| 0.0142
| 7.847712
|
OCc1cc(-c2c[nH]nc2-c2ccc(F)cc2)ccn1
| 0.854898
|
[O][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][C]
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNVIGRNLLTQIGATLNF
|
NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2
| 0.0043
| 8.366532
|
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
| 1.187175
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N@H1+1][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][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][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
|
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS
|
N#C/N=C/1\SCCN1Cc1ccc(nc1)Cl
| 0.294
| 6.531653
|
N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
| 0.012032
|
[N][#C][/N][=C][\S][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]
|
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
| 0.23
| 6.638272
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.080316
|
[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]
|
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
|
COc1ccc(cc1OC)OCCN1C[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
| 10.5
| 4.978811
|
COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
| -0.982481
|
[C][O][C][=C][C][=C][Branch2][Ring2][O][O][C][C][N][C][C@H1][C][C][C][C@@H1][Branch1][Branch1][C][Ring1][Branch2][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S][O][C]
|
RTLKELERELQPRQHLWYFEYYTGNNVGLFMKMNRVIYSGQSDIQRIDIFENPDLGVVFALDGITMTTEKDEFMYHEMLAHVPMFLHPNPKKVLIIGGGDGGTLREVLKHDSVEKAILCEVDGLVIEAARKYLKQTSCGFDDPRAEIVIANGAEYVRKFKNEFDVIIIDSTDPTAGQGGHLFTEEFYQACYDALKEDGVFSAETEDPFYDIGWFKLAYRRISKVFPITRVYLGFMTTYPSGMWSYTFASKGIDPIKDFDPEKVRKFNKELKYYNEEVHVASFALPNFVKKELGLM
|
[NH3+]CCCCC[C@@H](SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[NH3+]
| 0.2
| 6.69897
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H](CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O
| 0.11919
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][#C][C][S][C@@H1][Branch1][Ring2][C][C][NH3+1][C][C][C][C][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
|
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
|
Nc1snnc1c1ccc(cc1)C(F)(F)F
| 170
| 3.769551
|
Nc1snnc1-c1ccc(C(F)(F)F)cc1
| -1.756947
|
[N][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK
|
C=CCOC(=O)N[C@H]([C@@H](c1noc(n1)Cc1ccc(cc1)C(=O)NC1Cc2c(C1)cccc2)O)CC[C@H]1C[NH2+]CC1
| 0.025
| 7.60206
|
C=CCOC(=O)N[C@@H](CC[C@@H]1CC[NH2+]C1)[C@H](O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
| 0.697571
|
[C][=C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=N][O][C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
|
PRRVLDVEVYSSRSKVYVAVDGTTVLEDEAREQGRGIHVIVLNQATGHVMAKRVFDTYSPHEDEAMVLFLNMVAPGRVLICTVKDEGSFHLKDTAKALLRSLGSQAGPALGWRDTWAFVGRKGGPVFGEKHSKSPALSSWGDPVLLKTDVPLSSA
|
OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
| 16,520
| 1.78199
|
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
| -3.029875
|
[C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
|
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
|
O=C1CC[C@H](N1)COc1nccc2c1cc(OC(C)C)c(c2)C(=O)N
| 0.0046
| 8.337242
|
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
| 1.168417
|
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][O][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][=C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O]
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)[C@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]2CC1)C
| 2,000
| 2.69897
|
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
| -2.442598
|
[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O]
|
LAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
|
CCCCCCC[C@@H]([NH2+][C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
| 0.2
| 6.69897
|
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[NH2+][C@@H](O)CCCCCCC
| 0.11919
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][NH2+1][C@@H1][Branch1][C][O][C][C][C][C][C][C][C]
|
VLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIVSAAEVIMTVLHAGGKFSGGLHGVGVSVVNALSQKLELVIQHEGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFH
|
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
| 1.2
| 5.920819
|
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
| -0.379174
|
[C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C]
|
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGLSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL
|
C#Cc1cccc(c1)COC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
| 1,760
| 2.754487
|
C#Cc1cccc(COC(=O)NCCCC[C@H]([NH3+])C(=O)O)c1
| -2.407042
|
[C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2]
|
RTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG
|
[NH3+]CCNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)CSC1=NC(=O)[C@@H]2C(=N1)CCC2
| 0.0135
| 7.869666
|
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSC3=NC(=O)[C@H]4CCCC4=N3)cc2)cc1
| 0.868959
|
[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
|
ADNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C)CC(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)C)CC(=O)O
| 0.0063
| 8.200659
|
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@@H](C)O)C(C)C
| 1.080943
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C]
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 3.658
| 5.436756
|
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| -0.689191
|
[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2]
|
TKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLN
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
| 6.9
| 5.161151
|
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
| -0.865701
|
[C][C][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][O][=O]
|
GPLGSMEDFVRQCFNPMIVELAEKTMKEYGEDLKIETNKFAAICTHLEVCFMYSDASKHRFEIIEGRDRTMAWTVVNSICNTTGAEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSER
|
Clc1ccc(cc1)C[C@@]1(CC[N@@H+](CC1)Cc1ccccc1)[C@@H](CC(=O)C(=O)O)O
| 0.43
| 6.366532
|
O=C(O)C(=O)C[C@@H](O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1
| -0.093719
|
[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
|
QTAELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRETTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVYQ
|
Nc1[nH]c(=O)c2c(n1)n(cn2)C[C@@H](OCCP(=O)(O)O)COCCP(=O)(O)O
| 0.69
| 6.161151
|
Nc1nc2c(ncn2C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)c(=O)[nH]1
| -0.225254
|
[N][C][=N][C][=C][Branch2][Ring1][P][N][=C][N][Ring1][Branch1][C][C@H1][Branch1][=N][C][O][C][C][P][=Branch1][C][=O][Branch1][C][O][O][O][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][O]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Fc1ccc(c(c1)Cl)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)[C@@H]1CC[N@H+](CC1)C(C)C
| 0.0006
| 9.221849
|
CC(C)[NH+]1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
| 1.73496
|
[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring2][S][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][Ring2][=C][Ring1][=C][N][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][Ring1][S][C][C][Ring2][Ring1][P]
|
MEGFLNRKHEWEAHNKKASSRSWHNVYCVINNQEMGFYKDAKSAASGIPYHSEVPVSLKEAICEVALDYKKKKHVFKLRLSDGNEYLFQAKDDEEMNTWIQAISSA
|
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O
| 40
| 4.39794
|
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.354498
|
[O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][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][C][O][C@H1][Ring2][Ring1][C][O]
|
MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
|
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC)[C@H](O)C)CC(=O)N)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O
| 0.2861
| 6.543482
|
CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C[NH3+])[C@@H](C)O)C(=O)O
| 0.019608
|
[C][C][C@H1][Branch2][#Branch1][O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
O=c1[nH]c2CCCc2c(c1)C(F)(F)F
| 1,000
| 3
|
O=c1cc(C(F)(F)F)c2c([nH]1)CCC2
| -2.249804
|
[O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][Ring2][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch1]
|
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCRSMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELPGAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKSLDKDGTGQIQVNIQEWLQLTMYS
|
OC(=O)[C@H](CC1=c2ccc(cc2=NC1)Br)SS[C@H](C(=O)O)CC1=c2ccc(cc2=NC1)Br
| 0.1
| 7
|
O=C(O)[C@H](CC1=c2ccc(Br)cc2=NC1)SS[C@@H](CC1=c2ccc(Br)cc2=NC1)C(=O)O
| 0.311984
|
[O][=C][Branch1][C][O][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=N][C][Ring1][#Branch2][S][S][C@@H1][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=N][C][Ring1][#Branch2][C][=Branch1][C][=O][O]
|
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGEAEKLLTEKGKHGSFLVRESSHPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVELGTVLQLKQPLNTTRINAAEIESRVRELSKLAKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGPNEPVSDYINANIIMPEFKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
|
Nc1nc(ncc1c1cccc(c1Cl)Cl)N1C[C@H](C)[NH2+][C@@H](C1)C
| 12
| 4.920819
|
C[C@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@@H](C)[NH2+]1
| -1.019621
|
[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C][C][C@@H1][Branch1][C][C][NH2+1][Ring2][Ring1][=Branch1]
|
SVRVLVDMDGVLADFEAGLLRGFRRRFPEEPHVPLEQRRGFLAREQYRALRPDLADKVASVYEAPGFFLDLEPIPGALDAVREMNDLPDTQVFICTSPLLKYHHCVGEKYRWVEQHLGPQFVERIILTRDKTVVLGDLLIDDKDTVRGQEETPSWEHILFTCCHNRHLVLPPTRRRLLSWSDNWREILDSKR
|
O=c1[nH]c(=O)n(cc1/C=C/P(=O)(O)O)[C@@H]1O[C@H]2[C@@H](C1)O[C@](OC2)(c1ccccc1)P(=O)(O)O
| 21.7
| 4.66354
|
O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/P(=O)(O)O
| -1.184395
|
[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C@H1][C][C@H1][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][O][C][C@H1][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][/C][=C][/P][=Branch1][C][=O][Branch1][C][O][O]
|
EDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTCMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
|
CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)c1ccccn1
| 0.017
| 7.769551
|
CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
| 0.804841
|
[C][C][C][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=N][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2]
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 0.553
| 6.257275
|
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| -0.163692
|
[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2]
|
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
|
ONC(=O)c1nnn(c1)c1cc(Cl)ccc1Oc1ccc(cc1)F
| 0.504
| 6.297569
|
O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1
| -0.137886
|
[O][=C][Branch1][Ring1][N][O][C][=C][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][Ring2]
|
VQLNQYTLKDEIGKYGVVKLAYNENDNTYYAMKVLSKKEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPESRIVVPEIKLHPWVTR
|
OC(=O)c1ccc2c3c1cccc3c(=O)n1c2nc2c1cccc2
| 0.5
| 6.30103
|
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
| -0.135669
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][=Branch2]
|
SDPCPENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYGPQKPMWLNKVKTSLNEQTYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQ
|
[NH3+]CCCC[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)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 1.2
| 5.920819
|
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)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@@H](C)O
| -0.379174
|
[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][#Branch2][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][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@@H1][Branch1][C][C][O]
|
VETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTGYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSTLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
|
OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
| 2.4
| 5.619789
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O
| -0.571968
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][=C][C][S][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
|
ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG
|
N#C[C@@H]1CC[C@H](CN1C=O)[NH2+]OS(=O)(=O)O
| 0.0019
| 8.721246
|
N#C[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O
| 1.414351
|
[N][#C][C@@H1][C][C][C@@H1][Branch1][O][NH2+1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][N][Ring1][N][C][=O]
|
ICTAKPRDIPMNPMCIYRSPETNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVSDAFHKAFLEVNEEASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVANPCV
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)O)C)C)C)CO)C)C
| 18
| 4.744727
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
| -1.132399
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
GPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNVLDAVELVDEQGVSLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGNGRQGFCAGLKRSYFAS
|
O=C[C@H](C[C@@H]1CCC[NH2+][C@H]1O)NC(=O)[C@@H](NC(=O)c1noc(c1)C)Cc1ccc(cc1)F
| 1.15
| 5.939302
|
Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C=O)C[C@@H]2CCC[NH2+][C@H]2O)no1
| -0.367337
|
[C][C][=C][C][Branch2][Ring2][=Branch2][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][Ring1][C][=O][C][C@@H1][C][C][C][NH2+1][C@H1][Ring1][=Branch1][O][=N][O][Ring2][Ring1][#C]
|
VRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKNAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPTA
|
O=C[C@H]([C@H](NS(=O)(=O)O)CNC(=O)NCc1cc(=O)c(cn1O)O)NC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N
| 0.054
| 7.267606
|
CC(C)(O/N=C(\C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCc1cc(=O)c(O)cn1O)NS(=O)(=O)O)c1csc(N)n1)C(=O)O
| 0.483372
|
[C][C][Branch1][C][C][Branch2][Branch1][#C][O][/N][=C][Branch2][Ring2][#C][\C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][N][Ring1][Branch2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
GHMQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTA
|
COc1ccc2n(c1)ncc2C(=O)Nc1ccc(cc1C)NC(=O)c1nn(c2c1cccc2)C
| 0.042
| 7.376751
|
COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1
| 0.553273
|
[C][O][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][C][=N][N][Ring2][Ring1][N][C][=Ring2][Ring1][S]
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC1=NC=NC1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)O)C
| 0.001
| 9
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 1.592878
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][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][C][C][C][N][Ring1][Branch1][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][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O]
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
CC(=O)Nc1ccc(c(c1)[C@H]1CCCN1C(=O)[C@@H](c1ccccc1)Nc1ccc2c(c1)ccnc2N)S(=O)(=O)C(C)C
| 0.008
| 8.09691
|
CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
| 1.014497
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][N][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch1]
|
TLPPAWQPFLKDHRISTFKNWPFLEGCACTPERMAEAGFIHCPTENEPDLAQCFFCFKELEGWEPDDDPIEEHKKHSSGCAFLSVKKQFEELTLGEFLKLDRERAKNKIAKETNNKKKEFEETAKKVRRAIEQLAAM
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 29.6
| 4.528708
|
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](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OP(=O)(O)O
| -1.270747
|
[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][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][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][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
QSMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQTVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQAGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMVLVDAVTRLLPGALDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWRLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQRD
|
O=C([C@H]1C=c2c(=N1)cccc2)N[C@H]1CCCN(C1)c1[nH]nc(c1)c1ccncc1
| 0.999
| 6.000435
|
O=C(N[C@H]1CCCN(c2cc(-c3ccncc3)n[nH]2)C1)[C@H]1C=c2ccccc2=N1
| -0.328185
|
[O][=C][Branch2][Ring1][=C][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][C@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2]
|
PDQTWVQCDACLKWRKLPDGMDQLPEKWYCSNNPDPQFRNCEVPEEPE
|
NC(=N)NCCC[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)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)CCCC[N+](C)(C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C
| 1.8
| 5.744727
|
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(N)=O)[C@@H](C)O)[C@@H](C)O
| -0.491952
|
[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][P][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][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][N][=O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP
|
Fc1ccc(c(c1)F)c1cc(cc2c1cnc(=O)n2c1c(Cl)cccc1Cl)N1CC[NH2+]CC1
| 0.0026
| 8.585027
|
O=c1ncc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2n1-c1c(Cl)cccc1Cl
| 1.32711
|
[O][=C][N][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
Oc1ccc(cc1O)c1cc(=O)c2c(o1)cccc2
| 0.17
| 6.769551
|
O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
| 0.164394
|
[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
Fc1cc(C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(F)(F)C)cc(c1N)Br
| 1.37
| 5.863279
|
CC(F)(F)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
| -0.416025
|
[C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][O][=C][Ring2][Ring1][O]
|
TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKCHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYKSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMARNNKNHCGIASYCSYPEI
|
N=CC1(CC1)NC(=O)[C@H]1[NH2+]C[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F
| 0.006
| 8.221849
|
N=CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1
| 1.094513
|
[N][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][NH2+1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2]
|
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFF
|
C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
| 0.062
| 7.207608
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 0.444946
|
[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N]
|
LKLLDNWDSVTSTFSKLREQLGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEGARQKLHELQEKLSPLGEEMRDRARAHVDALRTHLAPYSDELRQRLAARLEALKENGGARLAEYHAKATEHLSTLSEKAKPALEDLRQGLLPVLESFKVSFLSALEEYTKKLN
|
Clc1ccc(cc1)C[C@H]1[NH2+]CC[C@@H](C1)NC(=O)c1c[nH]c2c1cc(Br)cc2
| 700
| 3.154902
|
O=C(N[C@H]1CC[NH2+][C@H](Cc2ccc(Cl)cc2)C1)c1c[nH]c2ccc(Br)cc12
| -2.150598
|
[O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][NH2+1][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1]
|
NLRQAVMLPEGEDLNEWIAVNTVDFFNQINMLYGTITEFCTEASCPVMSAGPRYEYHWADGTNIKKPIKCSAPKYIDYLMTWVQDQLDDETLFPSKIGVPFPKNFMSVAKTILKRLFRVYAHIYHQHFDSVMQLQEEAHLNTSFKHFIFFVQEFNLIDRRELAPLQELIEKL
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC1=NC=NC1)COP(=O)(O)O
| 2.4
| 5.619789
|
CC(C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
| -0.571968
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch1][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][Branch1][=Branch2][C][C][=N][C][=N][C][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][Branch2][Branch1][Ring2][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][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
Fc1cc(C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(C)(C)C)cc(c1N)C[C@@H](C(F)(F)F)O
| 0.049
| 7.309804
|
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
| 0.510397
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C@@H1][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P]
|
SKSSWRQEWLANLKLISVSLVDEFPSELSDSDRQIINEKMQLLKDIFANNLKSAISNNFRESDIIILKGEIEDYPMSSEIKIYYNELQNKPKARFWSFMKTQRFVSNMGFDI
|
OC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CC(=O)O)CC(C)C)COP(=O)(O)O)CC(=O)O
| 0.07
| 7.154902
|
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
| 0.41119
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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][Ring1][C][O][C][=Branch1][C][=O][O]
|
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPENHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
|
FC1=CC=c2c(C1)c1C(=O)N=CCc1c1c2=NC(=N1)C(C)(C)C
| 0.02
| 7.69897
|
CC(C)(C)C1=Nc2c3c(c4c(c2=N1)=CC=C(F)C4)C(=O)N=CC3
| 0.759637
|
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][C][=C][Branch1][C][F][C][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][C][Ring1][S]
|
SPVMVLENIEPEIVYAGYDPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR
|
OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
| 0.0007
| 9.154902
|
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO
| 1.692084
|
[C][C@][C][C@H1][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C@H1][O][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C@][Ring1][O][Ring2][Ring1][=N][C][=Branch1][C][=O][C][O]
|
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