smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C=CS(=O)(=O)c2ccccc2)CCc2ccccc2)CC1 ZINC000006812386 561703213 /nfs/dbraw/zinc/70/32/13/561703213.db2.gz QLVPCZICLZOVOF-GQCXWPLSSA-N 2 1 583.759 1.680 1 0 in-vitro KDAFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH+](C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000026466882 561789848 /nfs/dbraw/zinc/78/98/48/561789848.db2.gz OJUIXDNZVXSATE-HVRNLMOBSA-N 3 1 742.926 1.075 1 0 KDAFMP NC(=[NH2+])c1ccc(C[C@H]([NH3+])C(=O)[C@@H]2CCCCN2C(=O)[C@@H](N)S(=O)(=O)c2cccc3ccccc32)cc1 ZINC000026664019 561810893 /nfs/dbraw/zinc/81/08/93/561810893.db2.gz UBTRLIZAMPJCOY-MCEYFSPLSA-N 2 1 521.643 1.703 1 0 KDAFMP NC(=[NH2+])c1ccc(C[C@H]([NH3+])C(=O)[C@H]2CCCCN2C(=O)[C@@H](N)S(=O)(=O)c2cccc3ccccc32)cc1 ZINC000026664024 561810916 /nfs/dbraw/zinc/81/09/16/561810916.db2.gz UBTRLIZAMPJCOY-VRUMLPLGSA-N 2 1 521.643 1.703 1 0 KDAFMP CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)[NH3+])[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000027196658 561844453 /nfs/dbraw/zinc/84/44/53/561844453.db2.gz JJAYONCXRDEGFA-PSWJWLENSA-N 2 1 739.922 1.566 1 0 KDAFMP CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)[NH3+])[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000027197906 561844644 /nfs/dbraw/zinc/84/46/44/561844644.db2.gz QYLXULCMJGFMGL-UYEZAFAQSA-N 2 1 725.895 1.224 1 0 KDAFMP Cc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS(=O)(=O)CC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000027210981 561847216 /nfs/dbraw/zinc/84/72/16/561847216.db2.gz HVCZGORGJBCMOY-VMPREFPWSA-N 2 1 646.855 1.179 1 0 KDAFMP Cc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N2CC[NH2+]CC2)C(=O)NCCC2CCCCC2)cc1 ZINC000027210989 561847205 /nfs/dbraw/zinc/84/72/05/561847205.db2.gz OZSAPQOGXCROLD-CONSDPRKSA-N 2 1 651.853 1.627 1 0 KDAFMP c1ccc2c(C[N@H+]3CCCNCC[NH2+]CCCNCC3)ccc(C[NH+]3CCCNCC[NH2+]CCCNCC3)c2c1 ZINC000027301325 561849174 /nfs/dbraw/zinc/84/91/74/561849174.db2.gz MSNPWEIMBZUZLW-UHFFFAOYSA-N 4 1 552.856 1.569 1 0 KDAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3C[C@H]([NH2+]CC[NH3+])[C@@H]5O[C@@H](C)OC[C@@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000027518930 561862752 /nfs/dbraw/zinc/86/27/52/561862752.db2.gz BGXOOSKEEHRAOD-WSTMLLINSA-N 2 1 614.648 1.924 1 0 KDAFMP NC(=[NH2+])CCNC(=O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)NCCC(N)=[NH2+])n(CC4CC4)c3)[nH]n2)cn1CC1CC1 ZINC000027887163 561889576 /nfs/dbraw/zinc/88/95/76/561889576.db2.gz KZBLHAQWFYKFQP-UHFFFAOYSA-N 2 1 618.703 1.449 1 0 KDAFMP C[C@@H](CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])c1ccccc1 ZINC000028701702 561946951 /nfs/dbraw/zinc/94/69/51/561946951.db2.gz BLRZRLBVVHBPFS-XTPLGNKUSA-N 2 1 670.863 1.639 1 0 KDAFMP C[C@H](CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])c1ccccc1 ZINC000028701704 561946891 /nfs/dbraw/zinc/94/68/91/561946891.db2.gz BLRZRLBVVHBPFS-MOBIUZRASA-N 2 1 670.863 1.639 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000028701706 561946927 /nfs/dbraw/zinc/94/69/27/561946927.db2.gz IIUQVWAODMBQQA-AWCRTANDSA-N 2 1 642.809 1.036 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCc1ccccc1 ZINC000028701708 561946936 /nfs/dbraw/zinc/94/69/36/561946936.db2.gz GWMHXUGOHMXJMJ-DTXPUJKBSA-N 2 1 656.836 1.078 1 0 KDAFMP CN(Cc1ccccc1)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000028701710 561946957 /nfs/dbraw/zinc/94/69/57/561946957.db2.gz PQGKRKZTVSUSCI-DTXPUJKBSA-N 2 1 656.836 1.378 1 0 KDAFMP CCN(Cc1ccccc1)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000028701712 561946880 /nfs/dbraw/zinc/94/68/80/561946880.db2.gz GPQCQPHBABGIEY-CHQNGUEUSA-N 2 1 670.863 1.768 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCCc1ccccc1 ZINC000028701718 561946962 /nfs/dbraw/zinc/94/69/62/561946962.db2.gz VZEPLWSDOOAWDE-CHQNGUEUSA-N 2 1 670.863 1.469 1 0 KDAFMP [NH3+]CCN(CC[NH3+])c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3[O-])cc2)nc(N(CC[NH3+])CC[NH3+])n1 ZINC000028703865 561947898 /nfs/dbraw/zinc/94/78/98/561947898.db2.gz QIPLGXPKKZKWFZ-UHFFFAOYSA-N 3 1 559.679 1.174 1 0 KDAFMP [NH3+]C[C@H]1C[C@@H]([NH3+])CN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3[O-])cc2)nc(N2C[C@@H]([NH3+])C[C@H]2C[NH3+])n1 ZINC000028703873 561947892 /nfs/dbraw/zinc/94/78/92/561947892.db2.gz UQPGFQXPJJNKTP-PVTAMDAMSA-N 3 1 583.701 1.456 1 0 KDAFMP [NH3+]CCN(CC[NH3+])c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3[O-])cc2)nc(N2C[C@H]([NH3+])C[C@H]([NH3+])C2)n1 ZINC000028703888 561947835 /nfs/dbraw/zinc/94/78/35/561947835.db2.gz HBUKJTYQIGKOCO-BGYRXZFFSA-N 3 1 571.690 1.315 1 0 KDAFMP [NH3+]C[C@H]1C[C@@H](C[NH3+])CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000028703897 561947906 /nfs/dbraw/zinc/94/79/06/561947906.db2.gz HRINHTNNVDNTTP-RVNSJZFSSA-N 3 1 611.755 1.951 1 0 KDAFMP [NH3+]C[C@@H]1C[C@H]([NH3+])CN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3[O-])cc2)nc(N2C[C@H]([NH3+])C[C@H]([NH3+])C2)n1 ZINC000028703905 561947909 /nfs/dbraw/zinc/94/79/09/561947909.db2.gz NXBBRHNHOKWHKU-SRYPRDQNSA-N 3 1 583.701 1.456 1 0 KDAFMP [NH3+][C@H]1C[C@@H](CO)N(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000028703913 561948005 /nfs/dbraw/zinc/94/80/05/561948005.db2.gz UTNTZBHFXYLGHX-SRYPRDQNSA-N 2 1 584.685 1.489 1 0 KDAFMP [NH3+]C[C@H]1[C@@H](O)CCN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3[O-])cc2)nc(N2C[C@H]([NH3+])C[C@H]([NH3+])C2)n1 ZINC000028703925 561947968 /nfs/dbraw/zinc/94/79/68/561947968.db2.gz BWIQYQPMDZBGFR-JHFSOIRNSA-N 2 1 584.685 1.489 1 0 KDAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H](O)C[C@H]([NH3+])C3)n2)C1 ZINC000028703932 561948027 /nfs/dbraw/zinc/94/80/27/561948027.db2.gz UBMFXDQSVPBKHB-FAKFISEUSA-N 2 1 584.685 1.489 1 0 KDAFMP [NH3+]C[C@@H]1CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)CC[C@@H]1O ZINC000028703951 561948001 /nfs/dbraw/zinc/94/80/01/561948001.db2.gz RCRRUSMTJHWWKE-YRKFHGTDSA-N 2 1 598.712 1.737 1 0 KDAFMP Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H]([NH3+])[C@@H](N)C4)nc(N4C[C@H]([NH3+])C[C@H]([NH3+])C4)n3)cc2O)cc1 ZINC000028703967 561948011 /nfs/dbraw/zinc/94/80/11/561948011.db2.gz NRTNVGMISPVZEM-XOMBCNSKSA-N 3 1 659.821 1.364 1 0 KDAFMP CC(C)C[C@H]([NH3+])C(=O)OCCOP(=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@@H]([NH3+])CC(C)C ZINC000028886219 561977592 /nfs/dbraw/zinc/97/75/92/561977592.db2.gz WYTJAGWDKZSEGB-OALUTQOASA-N 2 1 587.615 1.442 1 0 KDAFMP CC(C)C[C@H]([NH3+])C(=O)OCOP(=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)[C@@H]([NH3+])CC(C)C ZINC000028886335 561977611 /nfs/dbraw/zinc/97/76/11/561977611.db2.gz YTAKLBARBWZJHK-IRXDYDNUSA-N 2 1 559.561 1.357 1 0 KDAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6cccnc6c5[O-])cc4)[nH]c3c(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000029048688 561993685 /nfs/dbraw/zinc/99/36/85/561993685.db2.gz LHHHMPQKKSEXHH-FGYAAKKASA-N 3 1 623.726 1.332 1 0 KDAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5[O-])cc4)nc(N4C[C@H]([NH3+])C[C@H]([NH3+])C4)c3[nH]2)C1 ZINC000029048801 561993748 /nfs/dbraw/zinc/99/37/48/561993748.db2.gz RJIVJPWGCBUVCK-FXELSEDVSA-N 3 1 622.738 1.937 1 0 KDAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000029049089 561993810 /nfs/dbraw/zinc/99/38/10/561993810.db2.gz DXUSUHAZFBOTLW-FXELSEDVSA-N 3 1 583.701 1.456 1 0 KDAFMP [NH3+]CC(=O)NCC(=O)N1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252040 562011359 /nfs/dbraw/zinc/01/13/59/562011359.db2.gz QSSOIVBGIOETKQ-FUCLXHLGSA-N 2 1 721.811 1.016 1 0 KDAFMP [NH3+]CC(=O)N1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252047 562011393 /nfs/dbraw/zinc/01/13/93/562011393.db2.gz MJPXBHRPFBXBTH-HJMLEIGSSA-N 2 1 664.759 1.899 1 0 KDAFMP CS(=O)(=O)N1CCN(c2cc[nH+]c(Nc3ncc(-c4cncc(C(=O)NCC[NH3+])c4)s3)c2)CC1 ZINC000034839914 562043821 /nfs/dbraw/zinc/04/38/21/562043821.db2.gz ACQFRIFMXKIEAE-UHFFFAOYSA-N 2 1 502.626 1.114 1 0 KDAFMP CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1CNCCC[NH2+]CCCC[NH2+]CCC[NH3+] ZINC000043543846 562649459 /nfs/dbraw/zinc/64/94/59/562649459.db2.gz HYADBHKWXWVHGO-HKBQPEDESA-N 3 1 562.715 1.868 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](O)[C@H]([NH3+])C[C@H](N)[C@@H]1OCSc1ccnc2cc(C(F)(F)F)ccc21 ZINC000044005741 562651457 /nfs/dbraw/zinc/65/14/57/562651457.db2.gz LEIVFBHDRDDCBP-LTDXUTRSSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@H]1[C@H](O)[C@H]([NH3+])C[C@H](N)[C@@H]1OCSc1ccnc2cc(C(F)(F)F)ccc21 ZINC000044005745 562651451 /nfs/dbraw/zinc/65/14/51/562651451.db2.gz LEIVFBHDRDDCBP-JCMXLGDNSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](O)[C@H]([NH3+])C[C@@H](N)[C@@H]1OCSc1ccnc2cc(C(F)(F)F)ccc21 ZINC000044005748 562651416 /nfs/dbraw/zinc/65/14/16/562651416.db2.gz LEIVFBHDRDDCBP-IIMCKCCJSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@H]1[C@H](O)[C@H]([NH3+])C[C@@H](N)[C@@H]1OCSc1ccnc2cc(C(F)(F)F)ccc21 ZINC000044005752 562651447 /nfs/dbraw/zinc/65/14/47/562651447.db2.gz LEIVFBHDRDDCBP-MTJRIOAFSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@H]([NH3+])[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc32)[C@@H]1O ZINC000044265205 562652745 /nfs/dbraw/zinc/65/27/45/562652745.db2.gz ODQYVYHOFMVCAB-VBRDXMQMSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@@H]([NH3+])[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc32)[C@@H]1O ZINC000044265208 562652765 /nfs/dbraw/zinc/65/27/65/562652765.db2.gz ODQYVYHOFMVCAB-FEBQYDHISA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@H]([NH3+])[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc32)[C@H]1O ZINC000044265212 562652773 /nfs/dbraw/zinc/65/27/73/562652773.db2.gz ODQYVYHOFMVCAB-WFYAKITOSA-N 2 1 545.628 1.561 1 0 KDAFMP C[NH+](C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@@H]([NH3+])[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc32)[C@H]1O ZINC000044265215 562652751 /nfs/dbraw/zinc/65/27/51/562652751.db2.gz ODQYVYHOFMVCAB-DUONVIGWSA-N 2 1 545.628 1.561 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](CNC(=O)c3ccc[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2c[nH]c(N)[nH+]2)[nH+]1 ZINC000044359134 562655429 /nfs/dbraw/zinc/65/54/29/562655429.db2.gz OHXDZYOSEDUXGN-GWIYSAMLSA-N 2 1 541.414 1.689 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3ccc[nH]3)[C@@H]2c2c[nH+]c(N)[nH]2)[nH+]1 ZINC000044359134 562655428 /nfs/dbraw/zinc/65/54/28/562655428.db2.gz OHXDZYOSEDUXGN-GWIYSAMLSA-N 2 1 541.414 1.689 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](CNC(=O)c3ccc[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2c[nH+]c(N)[nH]2)[nH+]1 ZINC000044359134 562655427 /nfs/dbraw/zinc/65/54/27/562655427.db2.gz OHXDZYOSEDUXGN-GWIYSAMLSA-N 2 1 541.414 1.689 1 0 KDAFMP COc1ccc2[nH+]ccc(N3CC[C@H]([NH2+]CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000045167377 562658043 /nfs/dbraw/zinc/65/80/43/562658043.db2.gz GVMWCGUUIACVNB-HNNXBMFYSA-N 2 1 514.633 1.829 1 0 KDAFMP COc1ccc2[nH+]ccc(N3CC[C@@H]([NH2+]CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000045167379 562658059 /nfs/dbraw/zinc/65/80/59/562658059.db2.gz GVMWCGUUIACVNB-OAHLLOKOSA-N 2 1 514.633 1.829 1 0 KDAFMP NC(=[NH2+])NCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000049627295 562667525 /nfs/dbraw/zinc/66/75/25/562667525.db2.gz UPVIZTSWVQCULU-RNTNBXDSSA-N 2 1 692.817 1.897 1 0 KDAFMP N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@H]1[NH3+] ZINC000049694637 562669610 /nfs/dbraw/zinc/66/96/10/562669610.db2.gz JMWDKOJTXQKPQI-KEQLYTDTSA-N 3 1 602.732 1.640 1 0 KDAFMP C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1 ZINC000049694813 562669820 /nfs/dbraw/zinc/66/98/20/562669820.db2.gz HTVRMSIYWXZESL-VWLOTQADSA-N 2 1 596.729 1.450 1 0 KDAFMP C[NH+]1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@@H](O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1 ZINC000049694814 562669774 /nfs/dbraw/zinc/66/97/74/562669774.db2.gz HTVRMSIYWXZESL-RUZDIDTESA-N 2 1 596.729 1.450 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)NCc1ccccc1 ZINC000049709535 562671383 /nfs/dbraw/zinc/67/13/83/562671383.db2.gz CFSDPSOKJLJSIF-FSLZXCMFSA-N 2 1 534.709 1.812 1 0 KDAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C[NH3+])[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049734165 562673386 /nfs/dbraw/zinc/67/33/86/562673386.db2.gz RITMQKSMSILIEZ-NRZMINETSA-N 2 1 646.819 1.024 1 0 KDAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C[NH3+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049734166 562673369 /nfs/dbraw/zinc/67/33/69/562673369.db2.gz RITMQKSMSILIEZ-SYYQYNCPSA-N 2 1 646.819 1.024 1 0 KDAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C[NH3+])[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049734169 562673393 /nfs/dbraw/zinc/67/33/93/562673393.db2.gz RITMQKSMSILIEZ-SFRJCYHSSA-N 2 1 646.819 1.024 1 0 KDAFMP CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C[NH3+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049734170 562673373 /nfs/dbraw/zinc/67/33/73/562673373.db2.gz RITMQKSMSILIEZ-VMYCNEFNSA-N 2 1 646.819 1.024 1 0 KDAFMP NC(=O)CC[NH2+]C[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000049774986 562678831 /nfs/dbraw/zinc/67/88/31/562678831.db2.gz ORQHCKNXGKDRRO-GSDHBNRESA-N 2 1 535.689 1.540 1 0 KDAFMP NC(=O)c1ccc2c3c1O[C@H]1[C@@H]4[NH2+][C@H]5[C@@H]6Oc7c8c(ccc7C(N)=O)C[C@H]7[N@@H+](CC9CC9)CC[C@]86[C@@]7(O)C[C@H]5[C@@H]4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000049898242 562692354 /nfs/dbraw/zinc/69/23/54/562692354.db2.gz JVDIYRCPKNTHHT-YDLLZYFOSA-N 3 1 719.883 1.505 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000058534244 562698698 /nfs/dbraw/zinc/69/86/98/562698698.db2.gz WINIFJNDPLPGFU-ZXRKZBAXSA-N 2 1 653.792 1.135 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)C(=O)NCc1ccccc1 ZINC000058590726 562700335 /nfs/dbraw/zinc/70/03/35/562700335.db2.gz HNFKXYNROBMUAI-ZXRKZBAXSA-N 2 1 653.792 1.135 1 0 KDAFMP COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3C[C@H]([NH2+]CC[NH3+])[C@@H]5O[C@@H](C)OC[C@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000058615957 562701088 /nfs/dbraw/zinc/70/10/88/562701088.db2.gz BGXOOSKEEHRAOD-YJZRGJRNSA-N 2 1 614.648 1.924 1 0 KDAFMP CO[C@H]1CC[NH+](Cc2ccc(C[N@H+]3CCO[C@@H](OC)CC(=O)NCCO[C@@H](OC)CC3)cc2)CCO[C@@H](OC)CC(=O)NCCO1 ZINC000072104213 562720446 /nfs/dbraw/zinc/72/04/46/562720446.db2.gz YVKNCSHJNJWAAM-SEVDZJIVSA-N 2 1 654.802 1.067 1 0 KDAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@@H]2N4[C@H](CO[C@H]41)O[C@]21CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4C)[C@H]1O7)[C@@H]3O5 ZINC000072125717 562725201 /nfs/dbraw/zinc/72/52/01/562725201.db2.gz PUZSAMLELIPZGH-KXDPPJBDSA-N 2 1 685.774 1.214 1 0 KDAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@@H]2N4[C@H](CO[C@H]41)O[C@]21CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4C)[C@H]1O7)[C@@H]3O5 ZINC000072125717 562725200 /nfs/dbraw/zinc/72/52/00/562725200.db2.gz PUZSAMLELIPZGH-KXDPPJBDSA-N 2 1 685.774 1.214 1 0 KDAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@]1(O[C@H]2CO[C@@H]4N2[C@H]1O[C@]41CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4C)[C@H]1O7)[C@@H]3O5 ZINC000072125717 562725199 /nfs/dbraw/zinc/72/51/99/562725199.db2.gz PUZSAMLELIPZGH-KXDPPJBDSA-N 2 1 685.774 1.214 1 0 KDAFMP COc1cc2c(cc1OCCOCC[NH+](C)C)nc(N1CCN(C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000072134947 562727439 /nfs/dbraw/zinc/72/74/39/562727439.db2.gz FXABVICSLKZOEC-UHFFFAOYSA-N 2 1 501.676 1.853 1 0 KDAFMP CC(C)[C@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000072177488 562731801 /nfs/dbraw/zinc/73/18/01/562731801.db2.gz PAHLSHHSYZMZRN-YADHBBJMSA-N 2 1 515.684 1.405 1 0 KDAFMP CCC[C@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000072177674 562731846 /nfs/dbraw/zinc/73/18/46/562731846.db2.gz PXVSKSKOTDZVPH-FCHUYYIVSA-N 2 1 515.684 1.550 1 0 KDAFMP CC[C@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000072177768 562731874 /nfs/dbraw/zinc/73/18/74/562731874.db2.gz HTOGBQJUJBBWIE-LEWJYISDSA-N 2 1 501.657 1.159 1 0 KDAFMP CC[C@H](C)[C@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000072178233 562732007 /nfs/dbraw/zinc/73/20/07/562732007.db2.gz YGRVLWUTIQEYQB-NMNUPHIUSA-N 2 1 529.711 1.796 1 0 KDAFMP NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NCc1ccc(C(N)=[NH2+])cc1 ZINC000072178762 562732139 /nfs/dbraw/zinc/73/21/39/562732139.db2.gz FLWUPTRCXWFCHH-FTJBHMTQSA-N 2 1 563.728 1.992 1 0 KDAFMP CC(C)C[C@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000072179311 562732308 /nfs/dbraw/zinc/73/23/08/562732308.db2.gz PPVQRZZJMMPLIX-PKTZIBPZSA-N 2 1 529.711 1.796 1 0 KDAFMP NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CC[NH+](Cc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072179808 562732440 /nfs/dbraw/zinc/73/24/40/562732440.db2.gz CZAUWJFJROXMSN-JSOSNVBQSA-N 2 1 673.840 1.801 1 0 KDAFMP CO[C@H]1CC[NH+](Cc2ccc(C[N@H+]3CCO[C@H](OC)CC(=O)NCCO[C@@H](OC)CC3)cc2)CCO[C@H](OC)CC(=O)NCCO1 ZINC000084339041 562742850 /nfs/dbraw/zinc/74/28/50/562742850.db2.gz YVKNCSHJNJWAAM-ZRTHHSRSSA-N 2 1 654.802 1.067 1 0 KDAFMP [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000084523544 562743270 /nfs/dbraw/zinc/74/32/70/562743270.db2.gz PKSUULGPGVQTSW-SHSWAGTRSA-N 2 1 526.215 1.724 1 0 KDAFMP [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000084523546 562743215 /nfs/dbraw/zinc/74/32/15/562743215.db2.gz PKSUULGPGVQTSW-JMDOCYRQSA-N 2 1 526.215 1.724 1 0 KDAFMP COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])c1 ZINC000084618807 562745105 /nfs/dbraw/zinc/74/51/05/562745105.db2.gz SEBBPFGTIFLIEZ-VJBMBRPKSA-N 2 1 627.839 1.576 1 0 KDAFMP COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CCCNC(N)=[NH2+])c1 ZINC000084619965 562745388 /nfs/dbraw/zinc/74/53/88/562745388.db2.gz SEBBPFGTIFLIEZ-WWPVKYPJSA-N 2 1 627.839 1.576 1 0 KDAFMP CC(=O)O[C@H](CCc1cc(OC2CC[NH2+]CC2)c(O)cc1CO)C[C@@H](O)CC[C@@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN(C3)C[NH+]=C(N)NC1)C2 ZINC000085628138 565161212 /nfs/dbraw/zinc/16/12/12/565161212.db2.gz DJXQNXOBLWLPRO-QEBWDMKQSA-N 3 1 644.858 1.756 1 0 biogenic,in-vitro KDAFMP CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)CC[C@H]1CNC(N)=[NH+]CN2C[C@H]3C[C@@H](C2)C[N@H+](C3)C[C@@H]1O ZINC000085628147 565161189 /nfs/dbraw/zinc/16/11/89/565161189.db2.gz CRXKETATQYMLCU-BQAXFXPJSA-N 3 1 630.831 1.234 1 0 biogenic,in-vitro KDAFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095543478 562757276 /nfs/dbraw/zinc/75/72/76/562757276.db2.gz CISIOQFTZFUVDT-KMSCUOMXSA-N 2 1 756.953 1.465 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 ZINC000095552810 562760742 /nfs/dbraw/zinc/76/07/42/562760742.db2.gz PSQNWLAFDYJHCK-AWCRTANDSA-N 2 1 642.809 1.036 1 0 KDAFMP NC(=[NH2+])NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000095553726 562761074 /nfs/dbraw/zinc/76/10/74/562761074.db2.gz OZCKRVTUFZBKFF-DTXPUJKBSA-N 2 1 656.836 1.426 1 0 KDAFMP CS(=O)(=O)NCC[C@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095581572 562772212 /nfs/dbraw/zinc/77/22/12/562772212.db2.gz GHETXRUUPUTFCN-SFHVURJKSA-N 2 1 506.032 1.706 1 0 KDAFMP CS(=O)(=O)NCC[C@@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095581573 562772221 /nfs/dbraw/zinc/77/22/21/562772221.db2.gz GHETXRUUPUTFCN-GOSISDBHSA-N 2 1 506.032 1.706 1 0 KDAFMP NC(=[NH2+])NCCCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000095592075 562775818 /nfs/dbraw/zinc/77/58/18/562775818.db2.gz SISPNQXYNPDKHK-SVBPBHIXSA-N 2 1 589.745 1.454 1 0 KDAFMP COc1cc(CC(=O)NCCC[NH2+]CC[NH2+]CCCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O ZINC000095593796 562776316 /nfs/dbraw/zinc/77/63/16/562776316.db2.gz DXKVTBUHONRANH-UHFFFAOYSA-N 2 1 502.612 1.092 1 0 KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000095594116 562776405 /nfs/dbraw/zinc/77/64/05/562776405.db2.gz GIAUJOMDUOPYLU-XFCBJTKFSA-N 2 1 525.694 1.975 1 0 in-vitro KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1 ZINC000095595069 562776647 /nfs/dbraw/zinc/77/66/47/562776647.db2.gz YNXYDJIBNNPVNX-XFCBJTKFSA-N 2 1 519.646 1.767 1 0 KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H](O)C[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1 ZINC000095596409 562776972 /nfs/dbraw/zinc/77/69/72/562776972.db2.gz UPKLMAFQDXNFGT-NHBKWFJBSA-N 2 1 577.673 1.191 1 0 KDAFMP CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH2+]C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095610250 562784261 /nfs/dbraw/zinc/78/42/61/562784261.db2.gz JXNPRGCRKXHYPH-KFIZHRIMSA-N 2 1 770.980 1.901 1 0 KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000096283229 562794813 /nfs/dbraw/zinc/79/48/13/562794813.db2.gz OGTGKCOHYGILPQ-BBAYRLSSSA-N 2 1 537.705 1.973 1 0 in-vitro KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@H]3C[C@H]3[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000096283230 562794809 /nfs/dbraw/zinc/79/48/09/562794809.db2.gz OGTGKCOHYGILPQ-VIYVJXCBSA-N 2 1 537.705 1.973 1 0 KDAFMP Cc1cc(O)cc(C)c1C[C@H](NC(N)=[NH2+])C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000096941688 562805030 /nfs/dbraw/zinc/80/50/30/562805030.db2.gz WVMDYLRXHYHUSB-XGKFQTDJSA-N 2 1 670.859 1.657 1 0 KDAFMP CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@H](O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21 ZINC000101514817 562811223 /nfs/dbraw/zinc/81/12/23/562811223.db2.gz UNKDEYXEXSLRTF-UEQSERJNSA-N 2 1 560.765 1.965 1 0 KDAFMP CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@@H](O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21 ZINC000101514818 562811175 /nfs/dbraw/zinc/81/11/75/562811175.db2.gz UNKDEYXEXSLRTF-KIHHCIJBSA-N 2 1 560.765 1.965 1 0 KDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000103250119 562820175 /nfs/dbraw/zinc/82/01/75/562820175.db2.gz GIAUJOMDUOPYLU-ZCQCUXIGSA-N 2 1 525.694 1.975 1 0 KDAFMP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263841 562821827 /nfs/dbraw/zinc/82/18/27/562821827.db2.gz KHIGGGCCVIRUQD-ODOHIECXSA-N 2 1 524.584 1.858 1 0 KDAFMP CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263844 562821824 /nfs/dbraw/zinc/82/18/24/562821824.db2.gz KHIGGGCCVIRUQD-RUXDYSAUSA-N 2 1 524.584 1.858 1 0 KDAFMP CO[C@@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263846 562821821 /nfs/dbraw/zinc/82/18/21/562821821.db2.gz KHIGGGCCVIRUQD-NGAPOUCOSA-N 2 1 524.584 1.858 1 0 KDAFMP CO[C@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2C[N@H+](C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 ZINC000103263849 562821832 /nfs/dbraw/zinc/82/18/32/562821832.db2.gz KHIGGGCCVIRUQD-JORZUPCSSA-N 2 1 524.584 1.858 1 0 KDAFMP COc1ccc(-c2nc(C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH]2)cc1 ZINC000103297967 562824735 /nfs/dbraw/zinc/82/47/35/562824735.db2.gz IPAYZRMZBUNCNE-VXKWHMMOSA-N 2 1 506.611 1.020 1 0 KDAFMP CC[C@@H](NCc1ccc(C(N)=[NH2+])cc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000169294437 562852227 /nfs/dbraw/zinc/85/22/27/562852227.db2.gz HTOGBQJUJBBWIE-NHCUHLMSSA-N 2 1 501.657 1.159 1 0 KDAFMP CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169335886 562859759 /nfs/dbraw/zinc/85/97/59/562859759.db2.gz KXAZPFQRSFEFBJ-KCHLEUMXSA-N 2 1 732.891 1.325 1 0 KDAFMP Cc1ccc(-c2ncc(C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH]2)cc1 ZINC000169335890 562859753 /nfs/dbraw/zinc/85/97/53/562859753.db2.gz KEJOVPPWQJEUNE-AWCRTANDSA-N 2 1 746.918 1.633 1 0 KDAFMP COc1ccc(-c2ncc(C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH]2)cc1 ZINC000169335891 562859763 /nfs/dbraw/zinc/85/97/63/562859763.db2.gz WVJDGSCKHWFDPH-AWCRTANDSA-N 2 1 762.917 1.334 1 0 KDAFMP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C ZINC000169341623 562860865 /nfs/dbraw/zinc/86/08/65/562860865.db2.gz FBUSCXCYISHMGB-SDHOMARFSA-N 2 1 713.885 1.479 1 0 KDAFMP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc(-c2ccc(-c3ccccc3)cc2)[nH]1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C ZINC000169341625 562860867 /nfs/dbraw/zinc/86/08/67/562860867.db2.gz JGJMVSWHEUWPBO-KCHLEUMXSA-N 2 1 733.875 1.849 1 0 KDAFMP CC(C)(C)c1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH]2)cc1 ZINC000169341644 562860906 /nfs/dbraw/zinc/86/09/06/562860906.db2.gz HYDDSNKYFQOEGN-KCHLEUMXSA-N 2 1 688.882 1.057 1 0 KDAFMP CC(C)(C)c1ccc(-c2ncc(C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH]2)cc1 ZINC000169341644 562860905 /nfs/dbraw/zinc/86/09/05/562860905.db2.gz HYDDSNKYFQOEGN-KCHLEUMXSA-N 3 1 688.882 1.057 1 0 KDAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341647 562860922 /nfs/dbraw/zinc/86/09/22/562860922.db2.gz MOZFXUOIIQPODM-CHQNGUEUSA-N 2 1 708.872 1.426 1 0 KDAFMP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc(-c2ccc(-c3ccccc3)cc2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000169341647 562860921 /nfs/dbraw/zinc/86/09/21/562860921.db2.gz MOZFXUOIIQPODM-CHQNGUEUSA-N 3 1 708.872 1.426 1 0 KDAFMP COc1c(Br)cc(/C=C/C(=O)NCCNCC[NH2+]CCNCC[NH3+])cc1Br ZINC000169346611 562861829 /nfs/dbraw/zinc/86/18/29/562861829.db2.gz LMDFKPFYIWIFKK-NSCUHMNNSA-N 2 1 507.271 1.077 1 0 KDAFMP NC(=O)c1ccc2c3c1O[C@H]1[C@@H]4[NH2+][C@H]5[C@H](C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CC[NH+]7CC6CC6)[C@H]5O9)[C@@H]4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000169357995 562863968 /nfs/dbraw/zinc/86/39/68/562863968.db2.gz JVDIYRCPKNTHHT-MAQAQWBJSA-N 3 1 719.883 1.505 1 0 KDAFMP NC(=O)c1ccc2c3c1O[C@H]1[C@@H]4[NH2+][C@H]5[C@H](C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CC[NH+]7CC6CC6)[C@H]5O9)[C@@H]4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000169357995 562863967 /nfs/dbraw/zinc/86/39/67/562863967.db2.gz JVDIYRCPKNTHHT-MAQAQWBJSA-N 3 1 719.883 1.505 1 0 KDAFMP NC(=O)c1ccc2c3c1O[C@H]1[C@@H]4[NH2+][C@H]5[C@H](C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CC[N@@H+]7CC6CC6)[C@H]5O9)[C@@H]4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314 ZINC000169357995 562863966 /nfs/dbraw/zinc/86/39/66/562863966.db2.gz JVDIYRCPKNTHHT-MAQAQWBJSA-N 3 1 719.883 1.505 1 0 KDAFMP N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[N@H+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864665 /nfs/dbraw/zinc/86/46/65/562864665.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 2 1 735.882 1.891 1 0 KDAFMP N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[N@@H+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864664 /nfs/dbraw/zinc/86/46/64/562864664.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 2 1 735.882 1.891 1 0 KDAFMP N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[NH+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864663 /nfs/dbraw/zinc/86/46/63/562864663.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 2 1 735.882 1.891 1 0 KDAFMP N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[NH+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864662 /nfs/dbraw/zinc/86/46/62/562864662.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 2 1 735.882 1.891 1 0 KDAFMP [NH3+][C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[N@H+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864661 /nfs/dbraw/zinc/86/46/61/562864661.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 3 1 735.882 1.891 1 0 KDAFMP [NH3+][C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[N@@H+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864660 /nfs/dbraw/zinc/86/46/60/562864660.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 3 1 735.882 1.891 1 0 KDAFMP [NH3+][C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CC[NH+]5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169369291 562864659 /nfs/dbraw/zinc/86/46/59/562864659.db2.gz QJMWONLUUGZNIQ-UCIDPRHPSA-N 3 1 735.882 1.891 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](N)Cc2ccccc2)c1 ZINC000221733342 562879201 /nfs/dbraw/zinc/87/92/01/562879201.db2.gz UVZLGBDUWHDGRU-LQWITFIISA-N 2 1 805.981 1.196 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](N)Cc2ccccc2)c1 ZINC000221733402 562879203 /nfs/dbraw/zinc/87/92/03/562879203.db2.gz UVZLGBDUWHDGRU-QJSJSUAPSA-N 2 1 805.981 1.196 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)Cc2ccccc2)c1 ZINC000221733459 562879199 /nfs/dbraw/zinc/87/91/99/562879199.db2.gz UVZLGBDUWHDGRU-ILOBPARPSA-N 2 1 805.981 1.196 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@H](N)Cc2ccccc2)c1 ZINC000221733511 562879215 /nfs/dbraw/zinc/87/92/15/562879215.db2.gz UVZLGBDUWHDGRU-LTBFCVEOSA-N 2 1 805.981 1.196 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000221734162 562879209 /nfs/dbraw/zinc/87/92/09/562879209.db2.gz HAHCEWMLKPAGJT-DUKNTCSXSA-N 2 1 803.969 1.388 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](N)Cc1c[nH]c2ccccc12 ZINC000221734222 562879206 /nfs/dbraw/zinc/87/92/06/562879206.db2.gz HAHCEWMLKPAGJT-NWSLEIMJSA-N 2 1 803.969 1.388 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000221734274 562879197 /nfs/dbraw/zinc/87/91/97/562879197.db2.gz HAHCEWMLKPAGJT-NQWZVMTJSA-N 2 1 803.969 1.388 1 0 KDAFMP NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC[NH3+])NC(=O)[C@H](N)Cc1c[nH]c2ccccc12 ZINC000221734338 562879211 /nfs/dbraw/zinc/87/92/11/562879211.db2.gz HAHCEWMLKPAGJT-BDZRMBOTSA-N 2 1 803.969 1.388 1 0 KDAFMP C[NH+]1CCN(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C=CS(=O)(=O)c2ccccn2)CCc2ccccc2)CC1 ZINC000653726583 562909195 /nfs/dbraw/zinc/90/91/95/562909195.db2.gz VDOWMJLHCGQODE-JGFKBXGXSA-N 2 1 584.747 1.075 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](c3c[nH]c(N)[nH+]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2ccc[nH]2)[nH+]1 ZINC000653848760 562915378 /nfs/dbraw/zinc/91/53/78/562915378.db2.gz OHXDZYOSEDUXGN-BMEPFDOTSA-N 2 1 541.414 1.689 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](c3c[nH+]c(N)[nH]3)[C@@H](CNC(=O)c3ccc[nH]3)[C@@H]2CNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000653848760 562915377 /nfs/dbraw/zinc/91/53/77/562915377.db2.gz OHXDZYOSEDUXGN-BMEPFDOTSA-N 2 1 541.414 1.689 1 0 KDAFMP Nc1[nH]cc([C@H]2[C@H](c3c[nH+]c(N)[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2ccc[nH]2)[nH+]1 ZINC000653848760 562915376 /nfs/dbraw/zinc/91/53/76/562915376.db2.gz OHXDZYOSEDUXGN-BMEPFDOTSA-N 2 1 541.414 1.689 1 0 KDAFMP CC[N@H+]1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(=O)N[C@@H](Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1 ZINC000653858617 562915852 /nfs/dbraw/zinc/91/58/52/562915852.db2.gz KUWYRRSXPGXTAI-DFZCOPKLSA-N 2 1 697.951 1.770 1 0 KDAFMP CC[N@H+]1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(=O)N[C@H](Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1 ZINC000653858618 562915873 /nfs/dbraw/zinc/91/58/73/562915873.db2.gz KUWYRRSXPGXTAI-DNEFNOKRSA-N 2 1 697.951 1.770 1 0 KDAFMP CC[N@H+]1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)N[C@H](Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1 ZINC000653858619 562915839 /nfs/dbraw/zinc/91/58/39/562915839.db2.gz KUWYRRSXPGXTAI-NDMKBUGQSA-N 2 1 697.951 1.770 1 0 KDAFMP CC[N@H+]1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)N[C@@H](Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1 ZINC000653858620 562915864 /nfs/dbraw/zinc/91/58/64/562915864.db2.gz KUWYRRSXPGXTAI-XPSCAIQQSA-N 2 1 697.951 1.770 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[NH2+]C2CC[NH2+]CC2)cc1 ZINC000653870710 562916387 /nfs/dbraw/zinc/91/63/87/562916387.db2.gz ITWYQGFOJBTGHP-HZFUHODCSA-N 3 1 669.897 1.085 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[NH2+]C2CC[NH2+]CC2)cc1 ZINC000653870711 562916394 /nfs/dbraw/zinc/91/63/94/562916394.db2.gz ITWYQGFOJBTGHP-KCHLEUMXSA-N 3 1 669.897 1.085 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[NH2+]C2CC[NH2+]CC2)cc1 ZINC000653870712 562916366 /nfs/dbraw/zinc/91/63/66/562916366.db2.gz ITWYQGFOJBTGHP-OZNIXHKMSA-N 3 1 669.897 1.085 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[NH2+]C2CC[NH2+]CC2)cc1 ZINC000653870713 562916382 /nfs/dbraw/zinc/91/63/82/562916382.db2.gz ITWYQGFOJBTGHP-PKTNWEFCSA-N 3 1 669.897 1.085 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873779 562916536 /nfs/dbraw/zinc/91/65/36/562916536.db2.gz HUNNYECWHMENPS-FGUUHEIUSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873779 562916535 /nfs/dbraw/zinc/91/65/35/562916535.db2.gz HUNNYECWHMENPS-FGUUHEIUSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873780 562916561 /nfs/dbraw/zinc/91/65/61/562916561.db2.gz HUNNYECWHMENPS-PIZZNKLWSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873780 562916560 /nfs/dbraw/zinc/91/65/60/562916560.db2.gz HUNNYECWHMENPS-PIZZNKLWSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873781 562916533 /nfs/dbraw/zinc/91/65/33/562916533.db2.gz HUNNYECWHMENPS-XNFLFYSQSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873781 562916532 /nfs/dbraw/zinc/91/65/32/562916532.db2.gz HUNNYECWHMENPS-XNFLFYSQSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873782 562916541 /nfs/dbraw/zinc/91/65/41/562916541.db2.gz HUNNYECWHMENPS-ZXRKZBAXSA-N 3 1 683.924 1.427 1 0 KDAFMP CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C[N@H+](C)C2CC[NH2+]CC2)cc1 ZINC000653873782 562916540 /nfs/dbraw/zinc/91/65/40/562916540.db2.gz HUNNYECWHMENPS-ZXRKZBAXSA-N 3 1 683.924 1.427 1 0 KDAFMP C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)CC2CC2)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000061948308 562704226 /nfs/dbraw/zinc/70/42/26/562704226.db2.gz BXHKLYFZUTWVEV-DFIYOIEZSA-N 2 1 502.656 1.909 3 0 KDAFMP C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)CC2CC2)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000061948308 562704225 /nfs/dbraw/zinc/70/42/25/562704225.db2.gz BXHKLYFZUTWVEV-DFIYOIEZSA-N 2 1 502.656 1.909 3 0 KDAFMP