smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NCCc1ccccc1 ZINC000003831678 561683419 /nfs/dbraw/zinc/68/34/19/561683419.db2.gz TWEWLGCOQPUDAQ-FOUYOVOOSA-N 1 1 576.702 -0.176 1 0 KBAFMO CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CC[NH+](C)CC1 ZINC000022940131 561760842 /nfs/dbraw/zinc/76/08/42/561760842.db2.gz HMNGUOHYNRWIMX-UHFFFAOYSA-N 1 1 515.596 -0.026 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000024425402 561762375 /nfs/dbraw/zinc/76/23/75/561762375.db2.gz NTXPPIBCRQQDJL-DNNFQJJYSA-N 1 1 687.839 -0.771 1 0 in-vitro KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000024425402 561762373 /nfs/dbraw/zinc/76/23/73/561762373.db2.gz NTXPPIBCRQQDJL-DNNFQJJYSA-N 1 1 687.839 -0.771 1 0 in-vitro KBAFMO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026486005 561792460 /nfs/dbraw/zinc/79/24/60/561792460.db2.gz NUAPOPLAHOCHST-VABKMULXSA-N 1 1 558.705 -0.582 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026505036 561796382 /nfs/dbraw/zinc/79/63/82/561796382.db2.gz NTXPPIBCRQQDJL-KSEXXWIMSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026505036 561796379 /nfs/dbraw/zinc/79/63/79/561796379.db2.gz NTXPPIBCRQQDJL-KSEXXWIMSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000026505043 561796434 /nfs/dbraw/zinc/79/64/34/561796434.db2.gz ZBIGPIGBZCWOPB-ALGDXIEQSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000026505043 561796433 /nfs/dbraw/zinc/79/64/33/561796433.db2.gz ZBIGPIGBZCWOPB-ALGDXIEQSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026505449 561796415 /nfs/dbraw/zinc/79/64/15/561796415.db2.gz NPWQUBQFCLYMIT-MLNNCEHLSA-N 1 1 531.654 -0.013 1 0 KBAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026505454 561796425 /nfs/dbraw/zinc/79/64/25/561796425.db2.gz NPWQUBQFCLYMIT-CZYKHXBRSA-N 1 1 531.654 -0.013 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000026509288 561796929 /nfs/dbraw/zinc/79/69/29/561796929.db2.gz ZBIGPIGBZCWOPB-CHMQEUNZSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000026509288 561796927 /nfs/dbraw/zinc/79/69/27/561796927.db2.gz ZBIGPIGBZCWOPB-CHMQEUNZSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026509314 561796915 /nfs/dbraw/zinc/79/69/15/561796915.db2.gz NPWQUBQFCLYMIT-CLAROIROSA-N 1 1 531.654 -0.013 1 0 KBAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026509317 561797081 /nfs/dbraw/zinc/79/70/81/561797081.db2.gz NPWQUBQFCLYMIT-YUMYIRISSA-N 1 1 531.654 -0.013 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026572252 561798242 /nfs/dbraw/zinc/79/82/42/561798242.db2.gz YVDOXOOTEFMOGK-ZQDQGMPQSA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026572252 561798241 /nfs/dbraw/zinc/79/82/41/561798241.db2.gz YVDOXOOTEFMOGK-ZQDQGMPQSA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026573396 561798596 /nfs/dbraw/zinc/79/85/96/561798596.db2.gz YVDOXOOTEFMOGK-FRVFYJQRSA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026573396 561798595 /nfs/dbraw/zinc/79/85/95/561798595.db2.gz YVDOXOOTEFMOGK-FRVFYJQRSA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026575521 561799274 /nfs/dbraw/zinc/79/92/74/561799274.db2.gz NTXPPIBCRQQDJL-OQXKFCOZSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000026575521 561799272 /nfs/dbraw/zinc/79/92/72/561799272.db2.gz NTXPPIBCRQQDJL-OQXKFCOZSA-N 1 1 687.839 -0.771 1 0 KBAFMO COC(=O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2cc[nH+]c2C)cc1)C(=O)[O-] ZINC000026578297 561803152 /nfs/dbraw/zinc/80/31/52/561803152.db2.gz OPRRBQCDTUHNCD-SONWIMMPSA-N 1 1 602.689 -0.410 1 0 KBAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579327 561804530 /nfs/dbraw/zinc/80/45/30/561804530.db2.gz RQIFYTAAHPOYSP-KRCBVYEFSA-N 1 1 729.843 -0.621 1 0 KBAFMO COc1ccc(C[NH2+]CCC[C@H](NCc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)cc1 ZINC000026718702 561814848 /nfs/dbraw/zinc/81/48/48/561814848.db2.gz BSDQBNMDJUWYTK-VGYJGIBYSA-N 1 1 699.850 -0.803 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026828757 561822534 /nfs/dbraw/zinc/82/25/34/561822534.db2.gz FGCBZBMPOFJXID-FKWFRFQNSA-N 1 1 701.789 -0.668 1 0 KBAFMO CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@H+]1CCC[C@H]1C(=O)OC(C)(C)C ZINC000027416553 561857205 /nfs/dbraw/zinc/85/72/05/561857205.db2.gz RVPAPDVKPJPBPS-FRZROCRGSA-N 1 1 690.839 -0.731 1 0 KBAFMO CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1CCC[C@H]1C(=O)OC(C)(C)C ZINC000027416553 561857203 /nfs/dbraw/zinc/85/72/03/561857203.db2.gz RVPAPDVKPJPBPS-FRZROCRGSA-N 1 1 690.839 -0.731 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)NCc1ccccc1 ZINC000027562468 561870967 /nfs/dbraw/zinc/87/09/67/561870967.db2.gz VQGQHRLYXULVQP-IBLGPQJPSA-N 1 1 681.839 -0.121 1 0 KBAFMO CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(N)=O ZINC000027757507 561883632 /nfs/dbraw/zinc/88/36/32/561883632.db2.gz OHPJVXXNIJIHQV-XQUALCHDSA-N 1 1 540.665 -0.017 1 0 KBAFMO CC(C)[C@H]([NH2+]C[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028018482 561897835 /nfs/dbraw/zinc/89/78/35/561897835.db2.gz ZRNYLRUGIKAULR-HNRCJHGASA-N 1 1 612.728 -0.744 1 0 KBAFMO CC(C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO ZINC000028090071 561899809 /nfs/dbraw/zinc/89/98/09/561899809.db2.gz DJWDTBYXNSNJNS-KLSDWBHSSA-N 1 1 612.728 -0.744 1 0 KBAFMO CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028099832 561901353 /nfs/dbraw/zinc/90/13/53/561901353.db2.gz QLJRPWWYJIGTIM-OZDPOCAXSA-N 1 1 649.749 -0.127 1 0 KBAFMO NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000028713967 561954191 /nfs/dbraw/zinc/95/41/91/561954191.db2.gz KEGNDIMOQVJQTF-QORCZRPOSA-N 1 1 561.643 -0.084 1 0 KBAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](O)CC(N)=O ZINC000028756176 561956028 /nfs/dbraw/zinc/95/60/28/561956028.db2.gz INIPXLSQVATMRA-HTUFRPJOSA-N 1 1 555.680 -0.316 1 0 KBAFMO CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](O)CC(N)=O ZINC000028756178 561956068 /nfs/dbraw/zinc/95/60/68/561956068.db2.gz INIPXLSQVATMRA-LSBAASHUSA-N 1 1 555.680 -0.316 1 0 KBAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)[C@H](O)CC(N)=O ZINC000028756180 561956049 /nfs/dbraw/zinc/95/60/49/561956049.db2.gz INIPXLSQVATMRA-VHJOFQCFSA-N 1 1 555.680 -0.316 1 0 KBAFMO CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)[C@H](O)CC(N)=O ZINC000028756182 561956038 /nfs/dbraw/zinc/95/60/38/561956038.db2.gz INIPXLSQVATMRA-QCCYXRBGSA-N 1 1 555.680 -0.316 1 0 KBAFMO C[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@H](C)[NH3+] ZINC000028886186 561977574 /nfs/dbraw/zinc/97/75/74/561977574.db2.gz LKYZYEXPEZKULQ-STQMWFEESA-N 1 1 503.453 -0.610 1 0 KBAFMO C[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@H](C)[NH3+] ZINC000028886186 561977573 /nfs/dbraw/zinc/97/75/73/561977573.db2.gz LKYZYEXPEZKULQ-STQMWFEESA-N 1 1 503.453 -0.610 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000029464356 562023697 /nfs/dbraw/zinc/02/36/97/562023697.db2.gz DFCJPPDAOZROBS-FKWFRFQNSA-N 1 1 685.790 -0.373 1 0 KBAFMO C[N@@H+]1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)C1 ZINC000029479155 562026884 /nfs/dbraw/zinc/02/68/84/562026884.db2.gz XUSAGBLNIJPSFR-DPZBCOQUSA-N 1 1 548.665 -0.030 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)NCc1ccccc1 ZINC000029479440 562026867 /nfs/dbraw/zinc/02/68/67/562026867.db2.gz VQGQHRLYXULVQP-BTZUNAOZSA-N 1 1 681.839 -0.121 1 0 KBAFMO CCOC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029487127 562028598 /nfs/dbraw/zinc/02/85/98/562028598.db2.gz OZEBXTYCBGVBFU-OAWJWMJGSA-N 1 1 582.654 -0.207 1 0 KBAFMO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(=O)N2CCNCC2)[C@H](O)[C@@H]1[NH3+] ZINC000034800765 562041004 /nfs/dbraw/zinc/04/10/04/562041004.db2.gz VWPGXXNJBZSNKH-QLBZUPSYSA-N 1 1 560.015 -0.766 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000036124911 562047433 /nfs/dbraw/zinc/04/74/33/562047433.db2.gz ZBIGPIGBZCWOPB-KONJEMKNSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000036124911 562047431 /nfs/dbraw/zinc/04/74/31/562047431.db2.gz ZBIGPIGBZCWOPB-KONJEMKNSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000036124918 562047610 /nfs/dbraw/zinc/04/76/10/562047610.db2.gz ZBIGPIGBZCWOPB-VBUMBGJBSA-N 1 1 588.706 -0.912 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(N)=O ZINC000036124918 562047609 /nfs/dbraw/zinc/04/76/09/562047609.db2.gz ZBIGPIGBZCWOPB-VBUMBGJBSA-N 1 1 588.706 -0.912 1 0 KBAFMO CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000036184819 562050407 /nfs/dbraw/zinc/05/04/07/562050407.db2.gz JDOSPTGVHAVBLK-USXZWKKNSA-N 1 1 552.694 -0.380 1 0 KBAFMO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCc2c[nH]c3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470873 562072984 /nfs/dbraw/zinc/07/29/84/562072984.db2.gz OIXWDGFFHFFLEE-WUASKDLJSA-N 1 1 510.555 -0.144 1 0 in-vitro KBAFMO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCc2c[nH]c3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470873 562072983 /nfs/dbraw/zinc/07/29/83/562072983.db2.gz OIXWDGFFHFFLEE-WUASKDLJSA-N 1 1 510.555 -0.144 1 0 in-vitro KBAFMO C[N@@H+]1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)C1 ZINC000044324139 562654293 /nfs/dbraw/zinc/65/42/93/562654293.db2.gz XUSAGBLNIJPSFR-DXBVXKBHSA-N 1 1 548.665 -0.030 1 0 KBAFMO C[N@@H+]1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C1 ZINC000044324151 562654311 /nfs/dbraw/zinc/65/43/11/562654311.db2.gz XUSAGBLNIJPSFR-ONBPZOJHSA-N 1 1 548.665 -0.030 1 0 KBAFMO COC(=O)[C@@H](CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000044358336 562655291 /nfs/dbraw/zinc/65/52/91/562655291.db2.gz KPLRGTZARRCCQA-NWDQVUITSA-N 1 1 539.651 -0.345 1 0 KBAFMO COC(=O)[C@H](CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000044386546 562655955 /nfs/dbraw/zinc/65/59/55/562655955.db2.gz KPLRGTZARRCCQA-ZJLRUGLKSA-N 1 1 539.651 -0.345 1 0 KBAFMO COC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCC[NH3+])NC(=O)CCc1ccccc1 ZINC000049034144 562663489 /nfs/dbraw/zinc/66/34/89/562663489.db2.gz OXIXIULCZXRPFG-ACRUOGEOSA-N 1 1 516.599 -0.666 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049605956 562666461 /nfs/dbraw/zinc/66/64/61/562666461.db2.gz YVDOXOOTEFMOGK-PMCNHXPJSA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049605956 562666460 /nfs/dbraw/zinc/66/64/60/562666460.db2.gz YVDOXOOTEFMOGK-PMCNHXPJSA-N 1 1 701.866 -0.381 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc(O)c1)C(N)=O ZINC000049677740 562668352 /nfs/dbraw/zinc/66/83/52/562668352.db2.gz XGZXJUMOERBFRF-SDHSZQHLSA-N 1 1 605.700 -0.264 1 0 KBAFMO CC(=O)NC(=Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000049677921 562668405 /nfs/dbraw/zinc/66/84/05/562668405.db2.gz YRRSGAOLFCVSOV-ULPUTHISSA-N 1 1 644.737 -0.425 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccc2c(c1)OCO2)C(N)=O ZINC000049678716 562668633 /nfs/dbraw/zinc/66/86/33/562668633.db2.gz JHFQXGKRYPWBNG-ZDOICQRQSA-N 1 1 631.694 -0.160 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O ZINC000049678860 562668721 /nfs/dbraw/zinc/66/87/21/562668721.db2.gz HTPHOYZWPBUSID-VSKRKVRLSA-N 1 1 605.656 -0.560 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1)C(N)=O ZINC000049679053 562668762 /nfs/dbraw/zinc/66/87/62/562668762.db2.gz IIIAOCIDACPBMN-OYRHQHFDSA-N 1 1 616.683 -0.101 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccnc1)C(N)=O ZINC000049679243 562668802 /nfs/dbraw/zinc/66/88/02/562668802.db2.gz HDXPWDNKBCBFCM-SMIHKQSGSA-N 1 1 590.689 -0.574 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(O)cc1)C(N)=O ZINC000049679320 562668850 /nfs/dbraw/zinc/66/88/50/562668850.db2.gz FYUIPKSDJUFFLG-SDHSZQHLSA-N 1 1 605.700 -0.264 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049682781 562669207 /nfs/dbraw/zinc/66/92/07/562669207.db2.gz YVDOXOOTEFMOGK-PTQONDFASA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049682781 562669206 /nfs/dbraw/zinc/66/92/06/562669206.db2.gz YVDOXOOTEFMOGK-PTQONDFASA-N 1 1 701.866 -0.381 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049682962 562669254 /nfs/dbraw/zinc/66/92/54/562669254.db2.gz NTXPPIBCRQQDJL-GAVFJPQWSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049682962 562669253 /nfs/dbraw/zinc/66/92/53/562669253.db2.gz NTXPPIBCRQQDJL-GAVFJPQWSA-N 1 1 687.839 -0.771 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccc(O)cc1)C(N)=O ZINC000049694483 562669386 /nfs/dbraw/zinc/66/93/86/562669386.db2.gz WVGXIMGLLVHHQR-FULHUOFVSA-N 1 1 603.684 -0.183 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1cccc(O)c1)C(N)=O ZINC000049694582 562669500 /nfs/dbraw/zinc/66/95/00/562669500.db2.gz UXZKJVKZYBANRZ-ZUQJSNLJSA-N 1 1 603.684 -0.183 1 0 KBAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc2c1OCO2)C(N)=O ZINC000049694880 562669910 /nfs/dbraw/zinc/66/99/10/562669910.db2.gz XLRDDIVPVKGCSM-SMIHKQSGSA-N 1 1 633.710 -0.241 1 0 KBAFMO CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]([NH3+])CC(N)=O ZINC000049756097 562674815 /nfs/dbraw/zinc/67/48/15/562674815.db2.gz IOIPSLOROXIGSH-GAXORZTASA-N 1 1 702.898 -0.204 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049802101 562685446 /nfs/dbraw/zinc/68/54/46/562685446.db2.gz NTXPPIBCRQQDJL-GHHNYVBVSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000049802101 562685445 /nfs/dbraw/zinc/68/54/45/562685445.db2.gz NTXPPIBCRQQDJL-GHHNYVBVSA-N 1 1 687.839 -0.771 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049823135 562687012 /nfs/dbraw/zinc/68/70/12/562687012.db2.gz PWNJSQCLUARPLM-FKWFRFQNSA-N 1 1 703.780 -0.234 1 0 KBAFMO COC(=O)[C@H](C)NC(=O)[C@H](CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000049823204 562687095 /nfs/dbraw/zinc/68/70/95/562687095.db2.gz RFMPHXFVLTWQET-MRCOYPMMSA-N 1 1 707.847 -0.849 1 0 KBAFMO CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000049833238 562687599 /nfs/dbraw/zinc/68/75/99/562687599.db2.gz OEIMARJIXOFKDN-NHKCCNDQSA-N 1 1 653.851 -0.395 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049841491 562688421 /nfs/dbraw/zinc/68/84/21/562688421.db2.gz UAAJEFWKPVVRBT-JSDGYEMZSA-N 1 1 741.895 -0.982 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049889438 562692096 /nfs/dbraw/zinc/69/20/96/562692096.db2.gz NBONRIOTXHNHPH-ZXYZSCNASA-N 1 1 699.817 -0.065 1 0 KBAFMO CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000049898510 562692605 /nfs/dbraw/zinc/69/26/05/562692605.db2.gz UZPBFJKTKLBILR-RSYUGDCRSA-N 1 1 671.891 -0.688 1 0 KBAFMO CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+]1CCC[C@H]1C(=O)OC(C)(C)C ZINC000058615815 562701067 /nfs/dbraw/zinc/70/10/67/562701067.db2.gz RVPAPDVKPJPBPS-QUQVWLGBSA-N 1 1 690.839 -0.731 1 0 KBAFMO CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@H+]1CCC[C@H]1C(=O)OC(C)(C)C ZINC000058615815 562701066 /nfs/dbraw/zinc/70/10/66/562701066.db2.gz RVPAPDVKPJPBPS-QUQVWLGBSA-N 1 1 690.839 -0.731 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000059402091 562702012 /nfs/dbraw/zinc/70/20/12/562702012.db2.gz IEPNUSNRWKGSSK-FXCIBJTHSA-N 1 1 640.823 -0.043 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000059402091 562702011 /nfs/dbraw/zinc/70/20/11/562702011.db2.gz IEPNUSNRWKGSSK-FXCIBJTHSA-N 1 1 640.823 -0.043 1 0 KBAFMO Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](N)CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000068087521 562715737 /nfs/dbraw/zinc/71/57/37/562715737.db2.gz JBSCZQCGGXEXRN-LVRQLLCASA-N 1 1 653.829 -0.246 1 0 KBAFMO COc1c(C)c2c(c(O)c1CC[NH2+]Cc1cn(C[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)nn1)C(=O)OC2 ZINC000070672920 562716470 /nfs/dbraw/zinc/71/64/70/562716470.db2.gz HBGZFHGDAHBXOD-OHNGDYGOSA-N 1 1 567.563 -0.655 1 0 KBAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O ZINC000071295052 562717079 /nfs/dbraw/zinc/71/70/79/562717079.db2.gz ORYLQLGPWPORPN-VXNXHJTFSA-N 1 1 580.690 -0.818 1 0 KBAFMO NC(=O)C[C@H]([NH3+])C(=O)N1C[C@@H](C(=O)NCCc2c[nH]cn2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072118648 562723587 /nfs/dbraw/zinc/72/35/87/562723587.db2.gz QRWBNHAFSFKWKF-AQNXPRMDSA-N 1 1 508.583 -0.814 1 0 KBAFMO CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124367 562725084 /nfs/dbraw/zinc/72/50/84/562725084.db2.gz LCNIJAPGZDYDRQ-LSXSSXCESA-N 1 1 730.912 -0.826 1 0 KBAFMO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072126137 562725291 /nfs/dbraw/zinc/72/52/91/562725291.db2.gz ILRXQEJJULBHDR-LSXSSXCESA-N 1 1 730.912 -0.971 1 0 KBAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@H](c2nc4n(n2)CC[C@H](O)N4)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000072141568 562729416 /nfs/dbraw/zinc/72/94/16/562729416.db2.gz JVUMGXVKKMYCMW-OTWDBECZSA-N 1 1 555.588 -0.872 1 0 KBAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@H](c2nc4n(n2)CC[C@@H](O)N4)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000072141569 562729393 /nfs/dbraw/zinc/72/93/93/562729393.db2.gz JVUMGXVKKMYCMW-XRGVTSFCSA-N 1 1 555.588 -0.872 1 0 KBAFMO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072179650 562732392 /nfs/dbraw/zinc/73/23/92/562732392.db2.gz QZULTDLPYZTNSX-RPWUZVMVSA-N 1 1 583.715 -0.112 1 0 KBAFMO Cc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000082153106 562740139 /nfs/dbraw/zinc/74/01/39/562740139.db2.gz JBSCZQCGGXEXRN-MGEHJJQHSA-N 1 1 653.829 -0.246 1 0 KBAFMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC)[C@@H](O)[C@@H]2OC ZINC000084652701 562746654 /nfs/dbraw/zinc/74/66/54/562746654.db2.gz PXQNVSPYSOPXOE-GWGVWUHLSA-N 1 1 633.735 -0.154 1 0 KBAFMO C[C@@H]1OC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H]3[N@@H+](CC[C@@]34C(=O)Nc3ccccc34)C[C@H]12 ZINC000085509701 560074089 /nfs/dbraw/zinc/07/40/89/560074089.db2.gz DQNBYWJZUKFSFE-XNUDUHDLSA-N 1 1 516.547 -0.767 1 0 biogenic,in-vitro KBAFMO C[C@@H]1OC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H]3[N@@H+](CC[C@]34C(=O)Nc3ccccc34)C[C@H]12 ZINC000085530872 560073383 /nfs/dbraw/zinc/07/33/83/560073383.db2.gz DQNBYWJZUKFSFE-PSPCUSDHSA-N 1 1 516.547 -0.767 1 0 biogenic,in-vitro KBAFMO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085589305 574048970 /nfs/dbraw/zinc/04/89/70/574048970.db2.gz CCANVONJZOLPKG-MJXUZWQSSA-N 1 1 718.816 -0.736 1 0 endogenous,in-man KBAFMO C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539498 562755080 /nfs/dbraw/zinc/75/50/80/562755080.db2.gz SSWWUATUKUSLMK-RKIKPYJTSA-N 1 1 764.929 -0.774 1 0 KBAFMO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539514 562755069 /nfs/dbraw/zinc/75/50/69/562755069.db2.gz VFHJLZNBVXEKSO-KHDOVFMSSA-N 1 1 769.949 -0.489 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSCC(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000095547374 562758697 /nfs/dbraw/zinc/75/86/97/562758697.db2.gz DPRUDGOHUWTPRM-KELWCDABSA-N 1 1 814.974 -0.429 1 0 KBAFMO C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095548893 562759582 /nfs/dbraw/zinc/75/95/82/562759582.db2.gz DEMLSEPLVMKBHZ-KSEFBTEXSA-N 1 1 803.966 -0.293 1 0 KBAFMO C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000095553626 562760983 /nfs/dbraw/zinc/76/09/83/562760983.db2.gz AKLWZCFAFVCJDE-FAFCAGHDSA-N 1 1 784.923 -0.138 1 0 KBAFMO N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000095562537 562763738 /nfs/dbraw/zinc/76/37/38/562763738.db2.gz LWDJBNSGYIFFLN-ZJZGAYNASA-N 1 1 540.665 -0.184 1 0 KBAFMO N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000095562538 562763709 /nfs/dbraw/zinc/76/37/09/562763709.db2.gz LWDJBNSGYIFFLN-KIHHCIJBSA-N 1 1 540.665 -0.184 1 0 KBAFMO N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000095562539 562763720 /nfs/dbraw/zinc/76/37/20/562763720.db2.gz LWDJBNSGYIFFLN-XQUALCHDSA-N 1 1 540.665 -0.184 1 0 KBAFMO N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000095562540 562763736 /nfs/dbraw/zinc/76/37/36/562763736.db2.gz LWDJBNSGYIFFLN-KEZOAJOQSA-N 1 1 540.665 -0.184 1 0 KBAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCC[NH3+])C(N)=O)C1=O ZINC000095574044 562769891 /nfs/dbraw/zinc/76/98/91/562769891.db2.gz ULEAONYLHPWGFF-PUHABZHSSA-N 1 1 652.797 -0.135 1 0 KBAFMO CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000095575947 562770521 /nfs/dbraw/zinc/77/05/21/562770521.db2.gz QTZJLWFULMKGIZ-BDSZUSOGSA-N 1 1 671.792 -0.377 1 0 KBAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCC[NH3+])C(N)=O ZINC000095576960 562770817 /nfs/dbraw/zinc/77/08/17/562770817.db2.gz BSLACUCHGUNMHO-PUHABZHSSA-N 1 1 654.813 -0.019 1 0 KBAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000095577495 562770989 /nfs/dbraw/zinc/77/09/89/562770989.db2.gz DFCGTTADNVLUFU-NFGXINMFSA-N 1 1 640.786 -0.361 1 0 KBAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000095605978 562781829 /nfs/dbraw/zinc/78/18/29/562781829.db2.gz OHFBCDFWQFKELV-KNIQQNQGSA-N 1 1 748.882 -0.190 1 0 KBAFMO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608330 562783495 /nfs/dbraw/zinc/78/34/95/562783495.db2.gz CQKVNPXXMLGRSE-UZYORVLWSA-N 1 1 760.959 -0.003 1 0 KBAFMO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608331 562783500 /nfs/dbraw/zinc/78/35/00/562783500.db2.gz CQKVNPXXMLGRSE-CYEGLCQHSA-N 1 1 760.959 -0.003 1 0 KBAFMO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608332 562783483 /nfs/dbraw/zinc/78/34/83/562783483.db2.gz CQKVNPXXMLGRSE-LNALEXQMSA-N 1 1 760.959 -0.003 1 0 KBAFMO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608333 562783465 /nfs/dbraw/zinc/78/34/65/562783465.db2.gz CQKVNPXXMLGRSE-GGJJTXTCSA-N 1 1 760.959 -0.003 1 0 KBAFMO COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3CC[N@H+]1C[C@H]2O ZINC000095784521 553713167 /nfs/dbraw/zinc/71/31/67/553713167.db2.gz HNZGKRAKJFZQAY-SBAWYOAKSA-N 1 1 546.573 -0.706 1 0 KBAFMO COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H]1c3[nH]c4ccccc4c3CC[N@@H+]1C[C@H]2O ZINC000095784521 553713163 /nfs/dbraw/zinc/71/31/63/553713163.db2.gz HNZGKRAKJFZQAY-SBAWYOAKSA-N 1 1 546.573 -0.706 1 0 KBAFMO NC(=[NH2+])c1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000096168449 562790627 /nfs/dbraw/zinc/79/06/27/562790627.db2.gz LEHTWFAAQZWNNG-SFTDATJTSA-N 1 1 527.607 -0.482 1 0 KBAFMO OCCN(CCO)c1nc2c(c(N3CCCCC3)n1)NC(N(CCO)CCO)=[NH+][C@H]2N1CCCCC1 ZINC000096226248 562792780 /nfs/dbraw/zinc/79/27/80/562792780.db2.gz ZIVMHEUYSBBIDY-NRFANRHFSA-N 1 1 506.652 -0.380 1 0 KBAFMO OCCN(CCO)c1nc2c(c(N3CCCCC3)n1)NC(N(CCO)CCO)=[NH+][C@@H]2N1CCCCC1 ZINC000096226250 562792778 /nfs/dbraw/zinc/79/27/78/562792778.db2.gz ZIVMHEUYSBBIDY-OAQYLSRUSA-N 1 1 506.652 -0.380 1 0 KBAFMO CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000096307007 562796406 /nfs/dbraw/zinc/79/64/06/562796406.db2.gz VLCDWNWGQYMGTF-GMJIUYDRSA-N 1 1 770.844 -0.498 1 0 KBAFMO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000096318536 562796546 /nfs/dbraw/zinc/79/65/46/562796546.db2.gz MDRZLPSBYOQZRA-QORCZRPOSA-N 1 1 561.643 -0.084 1 0 KBAFMO CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(C[C@H]([NH3+])C(=O)OC)cc1 ZINC000096903160 562797832 /nfs/dbraw/zinc/79/78/32/562797832.db2.gz KBQFZFJLFSTEOI-ISWNRJDWSA-N 1 1 613.561 -0.378 1 0 KBAFMO CC(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC[NH2+]Cc1ccccc1)NCc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)[C@H](C)O ZINC000096904297 562798278 /nfs/dbraw/zinc/79/82/78/562798278.db2.gz MYOLLYYRYHDALB-FVTOMOMYSA-N 1 1 669.824 -0.812 1 0 KBAFMO CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(N(C)C)=[NH+]CCC[C@@H](C(N)=O)NC1=O ZINC000096924174 562802244 /nfs/dbraw/zinc/80/22/44/562802244.db2.gz WFXZXRWRRTWJEK-LUKCZKMGSA-N 1 1 778.956 -0.827 1 0 KBAFMO CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(C[C@H]([NH3+])C(=O)OC)cc1 ZINC000101805641 562812168 /nfs/dbraw/zinc/81/21/68/562812168.db2.gz KBQFZFJLFSTEOI-WLVBGCRJSA-N 1 1 613.561 -0.378 1 0 KBAFMO CSC1=[NH+]CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1 ZINC000150553305 562844650 /nfs/dbraw/zinc/84/46/50/562844650.db2.gz GAWSKCFDFOOTLJ-YSLHKSLUSA-N 1 1 781.981 -0.026 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000150593349 562846395 /nfs/dbraw/zinc/84/63/95/562846395.db2.gz ZIAHPAVCWUDVJB-YNAZAZDCSA-N 1 1 703.890 -0.801 1 0 KBAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000169330524 562858680 /nfs/dbraw/zinc/85/86/80/562858680.db2.gz WCPQABXWUBAMIW-ZJZGAYNASA-N 1 1 580.690 -0.786 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000169348379 562862213 /nfs/dbraw/zinc/86/22/13/562862213.db2.gz IOKBTENKKDRKSV-NFGXINMFSA-N 1 1 681.198 -0.201 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000169348380 562862217 /nfs/dbraw/zinc/86/22/17/562862217.db2.gz IOKBTENKKDRKSV-YAOOYPAMSA-N 1 1 681.198 -0.201 1 0 KBAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O ZINC000169348386 562862224 /nfs/dbraw/zinc/86/22/24/562862224.db2.gz SIBPXRLRJTXMHN-NFGXINMFSA-N 1 1 772.649 -0.250 1 0 KBAFMO CC(C)(C)c1cc(CNC(=O)[C@@H]([NH3+])CCSC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)n[nH]1 ZINC000299856884 562892025 /nfs/dbraw/zinc/89/20/25/562892025.db2.gz KPQHAEZHIHXVTG-PPZZINOQSA-N 1 1 519.632 -0.185 1 0 KBAFMO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)NCc2cc(C3CCC3)[nH]n2)[C@@H](O)[C@H]1O ZINC000299859802 562892819 /nfs/dbraw/zinc/89/28/19/562892819.db2.gz YOYLKNZCYSUTTL-HMINOLKYSA-N 1 1 517.616 -0.215 1 0 KBAFMO CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000299861058 562893087 /nfs/dbraw/zinc/89/30/87/562893087.db2.gz HPGGAFNAFQGXAT-CMOCDZPBSA-N 1 1 604.757 -0.942 1 0 KBAFMO CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000299862101 562893502 /nfs/dbraw/zinc/89/35/02/562893502.db2.gz JEXKZQKJYGPADI-MLCQCVOFSA-N 1 1 618.784 -0.600 1 0 KBAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccccc4OC)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299863197 562893823 /nfs/dbraw/zinc/89/38/23/562893823.db2.gz OUHCEJLDHLLTDI-CMCWBKRRSA-N 1 1 541.613 -0.594 1 0 KBAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4cccc(F)c4F)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299864709 562894224 /nfs/dbraw/zinc/89/42/24/562894224.db2.gz RYJFGYAMEOEOBG-QPXQOZNCSA-N 1 1 547.567 -0.324 1 0 KBAFMO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])N(C)C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299864799 562894264 /nfs/dbraw/zinc/89/42/64/562894264.db2.gz MWSUUHVWISZULV-BLECARSGSA-N 1 1 717.917 -0.459 1 0 KBAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(F)cc4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299865942 562894550 /nfs/dbraw/zinc/89/45/50/562894550.db2.gz UUSVRSTYDYSXBA-QPXQOZNCSA-N 1 1 529.577 -0.463 1 0 KBAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccccc4F)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299866514 562894652 /nfs/dbraw/zinc/89/46/52/562894652.db2.gz WASZKNXEGGPPSK-QPXQOZNCSA-N 1 1 529.577 -0.463 1 0 KBAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]1Cc2ccccc2CN(CCC(N)=O)C1=O ZINC000299869673 562895347 /nfs/dbraw/zinc/89/53/47/562895347.db2.gz VBTIGXSUDIFYPI-GVAUOCQISA-N 1 1 594.717 -0.428 1 0 KBAFMO CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@H]1O5 ZINC000473172627 562903314 /nfs/dbraw/zinc/90/33/14/562903314.db2.gz YMRSKULEUCRZKW-WWGGZALWSA-N 1 1 659.781 -0.377 1 0 KBAFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000474609009 562905568 /nfs/dbraw/zinc/90/55/68/562905568.db2.gz NNNPJYXSWMWIIU-LROMGURASA-N 1 1 697.904 -0.462 1 0 KBAFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O ZINC000653740458 562910135 /nfs/dbraw/zinc/91/01/35/562910135.db2.gz PKQZWUNVYCCIES-XLIKFSOKSA-N 1 1 755.025 -0.083 1 0 KBAFMO C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2 ZINC000653787727 562912454 /nfs/dbraw/zinc/91/24/54/562912454.db2.gz LNCOWTPJQBZLQS-KWXSAKIRSA-N 1 1 776.856 -0.444 1 0 KBAFMO C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2 ZINC000653811116 562913839 /nfs/dbraw/zinc/91/38/39/562913839.db2.gz NZVSNNKSPJBCRZ-DPOMANPBSA-N 1 1 776.856 -0.444 1 0 KBAFMO