smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CCC[NH2+]C[C@H](O)c3cc(O)cc(O)c3)c2c(=O)n(C)c1=O ZINC000001542931 212249021 /nfs/dbraw/zinc/24/90/21/212249021.db2.gz WVLAAKXASPCBGT-AWEZNQCLSA-N 1 0 389.412 -0.442 40 0 investigational GBABRO C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001576274 206385416 /nfs/dbraw/zinc/38/54/16/206385416.db2.gz FRTCNMCYVTWWKK-DOPJRALCSA-N 1 0 398.463 -0.021 40 0 GBABRO CNC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 ZINC000001598101 212250433 /nfs/dbraw/zinc/25/04/33/212250433.db2.gz ZAOSKJVGNOYTMO-XLMAVXFVSA-O 1 0 395.388 -0.342 40 0 GBABRO Cn1c2ncn(CCC[NH2+]C[C@@H](O)c3cc(O)cc(O)c3)c2c(=O)n(C)c1=O ZINC000002019839 206395306 /nfs/dbraw/zinc/39/53/06/206395306.db2.gz WVLAAKXASPCBGT-CQSZACIVSA-N 1 0 389.412 -0.442 40 0 investigational GBABRO CC(=O)O[C@@H]1CO[C@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004808146 570406705 /nfs/dbraw/zinc/40/67/05/570406705.db2.gz COFSRUGVUDSCEZ-ANQUJSFKSA-O 1 0 381.361 -0.603 40 0 GBABRO CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]([n+]2cccc(C(N)=O)c2)OC[C@@H]1OC(C)=O ZINC000004808147 204076477 /nfs/dbraw/zinc/07/64/77/204076477.db2.gz COFSRUGVUDSCEZ-HWMZRRJGSA-O 1 0 381.361 -0.603 40 0 GBABRO CC(=O)O[C@@H]1CO[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004808148 570406755 /nfs/dbraw/zinc/40/67/55/570406755.db2.gz COFSRUGVUDSCEZ-KCYZZUKISA-O 1 0 381.361 -0.603 40 0 GBABRO CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1[n+]1cccc(C(N)=O)c1 ZINC000004808150 570406724 /nfs/dbraw/zinc/40/67/24/570406724.db2.gz COFSRUGVUDSCEZ-KLZNWCGWSA-O 1 0 381.361 -0.603 40 0 GBABRO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899610 570421609 /nfs/dbraw/zinc/42/16/09/570421609.db2.gz IBMVEYRWAWIOTN-AVGNSLFASA-N 1 0 384.481 -0.817 40 0 GBABRO CNC(=O)c1ccc[n+]([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 ZINC000004921281 570418340 /nfs/dbraw/zinc/41/83/40/570418340.db2.gz ZAOSKJVGNOYTMO-MUQADHOPSA-O 1 0 395.388 -0.342 40 0 GBABRO CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 ZINC000004921282 204092069 /nfs/dbraw/zinc/09/20/69/204092069.db2.gz ZAOSKJVGNOYTMO-NBOOPKSLSA-O 1 0 395.388 -0.342 40 0 GBABRO CNC(=O)c1ccc[n+]([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 ZINC000004921283 570418423 /nfs/dbraw/zinc/41/84/23/570418423.db2.gz ZAOSKJVGNOYTMO-UIBIWLFHSA-O 1 0 395.388 -0.342 40 0 GBABRO COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496690 204135941 /nfs/dbraw/zinc/13/59/41/204135941.db2.gz VJGVJEOHYVOGQA-JJTUDDRGSA-N 1 0 396.372 -0.160 40 0 GBABRO COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005496692 570442584 /nfs/dbraw/zinc/44/25/84/570442584.db2.gz VJGVJEOHYVOGQA-SIRPWMCASA-N 1 0 396.372 -0.160 40 0 GBABRO COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005496694 204135915 /nfs/dbraw/zinc/13/59/15/204135915.db2.gz VJGVJEOHYVOGQA-HHARLNAUSA-N 1 0 396.372 -0.160 40 0 GBABRO COC(=O)[C@@H]1O[C@H]([n+]2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005496695 206614654 /nfs/dbraw/zinc/61/46/54/206614654.db2.gz VJGVJEOHYVOGQA-UTSKFRMZSA-N 1 0 396.372 -0.160 40 0 GBABRO COC(=O)[C@@H]1O[C@H](SC(N)=[NH2+])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005648688 209606739 /nfs/dbraw/zinc/60/67/39/209606739.db2.gz OBWOWWLDUJFKER-ZZZDWPBISA-N 1 0 392.386 -0.694 40 0 GBABRO C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706884 204148055 /nfs/dbraw/zinc/14/80/55/204148055.db2.gz FRTCNMCYVTWWKK-KKXDTOCCSA-N 1 0 398.463 -0.021 40 0 GBABRO C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706885 570452295 /nfs/dbraw/zinc/45/22/95/570452295.db2.gz FRTCNMCYVTWWKK-BVGQSLNGSA-N 1 0 398.463 -0.021 40 0 GBABRO C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000005706886 570452068 /nfs/dbraw/zinc/45/20/68/570452068.db2.gz FRTCNMCYVTWWKK-JEBQAFNWSA-N 1 0 398.463 -0.021 40 0 GBABRO Cn1c2nc(CCNC3=[NH+]CCN3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000006447479 570480293 /nfs/dbraw/zinc/48/02/93/570480293.db2.gz IYRDRMBUNAYXKN-UHFFFAOYSA-N 1 0 381.440 -0.427 40 0 GBABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC000008076202 570522108 /nfs/dbraw/zinc/52/21/08/570522108.db2.gz QZQBDQTYFDOVNN-KKUMJFAQSA-N 1 0 383.493 -0.763 40 0 GBABRO CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 ZINC000008299052 291093822 /nfs/dbraw/zinc/09/38/22/291093822.db2.gz NDAMGHYCGWTIEE-UAGQMJEPSA-N 1 0 377.493 -0.698 40 0 biogenic,in-vitro GBABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1 ZINC000008624442 208696677 /nfs/dbraw/zinc/69/66/77/208696677.db2.gz JXSROAGROAIQMT-CIRFHOKZSA-N 1 0 393.419 -0.668 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@@H]1O ZINC000008643327 570535942 /nfs/dbraw/zinc/53/59/42/570535942.db2.gz ICXNSBZFUXLXKG-XOSAIJSUSA-N 1 0 380.445 -0.635 40 0 biogenic,in-vitro GBABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]2O)nn1 ZINC000008643706 560210703 /nfs/dbraw/zinc/21/07/03/560210703.db2.gz UAXYWDNORYTWDA-OGWHTMIXSA-N 1 0 389.456 -0.465 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000008643744 221048570 /nfs/dbraw/zinc/04/85/70/221048570.db2.gz UGBOUVVBVAYYMM-HDEZJCGLSA-N 1 0 383.420 -0.887 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O ZINC000008643762 560210697 /nfs/dbraw/zinc/21/06/97/560210697.db2.gz JVWXDBBGCGOEKX-HDEZJCGLSA-N 1 0 386.493 -0.825 40 0 biogenic,in-vitro GBABRO COc1ccc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(C(C)=O)CC3)[C@H]2O)cc1 ZINC000012483089 208770466 /nfs/dbraw/zinc/77/04/66/208770466.db2.gz UHHQGQGWXUUCAS-LTFPLMDUSA-N 1 0 391.468 -0.198 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@@H]1O ZINC000012603662 209985121 /nfs/dbraw/zinc/98/51/21/209985121.db2.gz UGBOUVVBVAYYMM-XOSAIJSUSA-N 1 0 383.420 -0.887 40 0 biogenic,in-vitro GBABRO Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]2O)cc1 ZINC000012603861 221214483 /nfs/dbraw/zinc/21/44/83/221214483.db2.gz QSVYDPWMNJENRM-CIRFHOKZSA-N 1 0 394.472 -0.326 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O ZINC000012603864 560213303 /nfs/dbraw/zinc/21/33/03/560213303.db2.gz ICXNSBZFUXLXKG-HDEZJCGLSA-N 1 0 380.445 -0.635 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O ZINC000012603865 560213297 /nfs/dbraw/zinc/21/32/97/560213297.db2.gz GSORDLIFNBCYKN-HDEZJCGLSA-N 1 0 398.435 -0.496 40 0 biogenic,in-vitro GBABRO Cc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]2O)cc1 ZINC000012603870 560213283 /nfs/dbraw/zinc/21/32/83/560213283.db2.gz FYJKYVJFCUKQGA-CIRFHOKZSA-N 1 0 379.457 -0.718 40 0 biogenic,in-vitro GBABRO CS(=O)(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)Nc3ccccc3)N2C1 ZINC000015708075 291095731 /nfs/dbraw/zinc/09/57/31/291095731.db2.gz JPBJZXPQIDRJRJ-ZNMIVQPWSA-N 1 0 380.470 -0.104 40 0 biogenic,in-vitro GBABRO C[NH+](C)CCn1nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 ZINC000019583198 571014027 /nfs/dbraw/zinc/01/40/27/571014027.db2.gz QXNCBZIZKFXHHM-CYBMUJFWSA-N 1 0 394.501 -0.142 40 0 GBABRO C[NH+](C)CCn1nc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)c2cccnc21 ZINC000019583201 210270815 /nfs/dbraw/zinc/27/08/15/210270815.db2.gz QXNCBZIZKFXHHM-ZDUSSCGKSA-N 1 0 394.501 -0.142 40 0 GBABRO C[C@@H](CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)[NH+]1CCCC1 ZINC000019654739 571022879 /nfs/dbraw/zinc/02/28/79/571022879.db2.gz RDLMWVLLSNTZKX-INIZCTEOSA-N 1 0 388.534 -0.028 40 0 GBABRO C[C@H](CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)[NH+]1CCCC1 ZINC000019654741 571022616 /nfs/dbraw/zinc/02/26/16/571022616.db2.gz RDLMWVLLSNTZKX-MRXNPFEDSA-N 1 0 388.534 -0.028 40 0 GBABRO NC(=O)C1(N2CCOCC2)CC[NH+](Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000019657865 571024240 /nfs/dbraw/zinc/02/42/40/571024240.db2.gz PLMURGBJWRXIEN-UHFFFAOYSA-N 1 0 390.488 -0.535 40 0 GBABRO CN(Cc1ccc([C@H]2C[N@H+](C)C[C@@H]2C(N)=O)cc1)S(=O)(=O)N1CCOCC1 ZINC000019698749 571031103 /nfs/dbraw/zinc/03/11/03/571031103.db2.gz XRJLHTSYLAHSSI-SJORKVTESA-N 1 0 396.513 -0.174 40 0 GBABRO CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CC[NH+](C)CC2)C1 ZINC000020040773 530077509 /nfs/dbraw/zinc/07/75/09/530077509.db2.gz FLTDPKBBWNEPRR-OAHLLOKOSA-N 1 0 375.539 -0.742 40 0 GBABRO CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CC[NH+](C)CC2)C1 ZINC000020040776 530077619 /nfs/dbraw/zinc/07/76/19/530077619.db2.gz FLTDPKBBWNEPRR-HNNXBMFYSA-N 1 0 375.539 -0.742 40 0 GBABRO COc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C(C)=O)CC2)[C@H]1O ZINC000020463674 560093471 /nfs/dbraw/zinc/09/34/71/560093471.db2.gz ZBDKAQNXPPFKJR-LTFPLMDUSA-N 1 0 391.468 -0.198 40 0 biogenic,in-vitro GBABRO COc1ccc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)cc1 ZINC000020463880 560092863 /nfs/dbraw/zinc/09/28/63/560092863.db2.gz GRMXINZTMXDWTK-YFYQMDMQSA-N 1 0 391.468 -0.165 40 0 biogenic,in-vitro GBABRO COc1ccccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCC(C(N)=O)CC2)[C@H]1O ZINC000020463905 560092919 /nfs/dbraw/zinc/09/29/19/560092919.db2.gz OTJXQFMBNPAKPM-YFYQMDMQSA-N 1 0 391.468 -0.165 40 0 biogenic,in-vitro GBABRO COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CC[NH+](C)C)cc1 ZINC000020464943 291095725 /nfs/dbraw/zinc/09/57/25/291095725.db2.gz CKKYVBYZZVPHPY-VSZNYVQBSA-N 1 0 381.473 -0.592 40 0 biogenic,in-vitro GBABRO COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CC[NH+](C)C)c1 ZINC000020464977 575367457 /nfs/dbraw/zinc/36/74/57/575367457.db2.gz BWURLDYKGLHQRG-VSZNYVQBSA-N 1 0 396.488 -0.201 40 0 biogenic,in-vitro GBABRO COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[NH+]2CCCC2)cc1 ZINC000020465022 575367463 /nfs/dbraw/zinc/36/74/63/575367463.db2.gz GGIMGINOCBJOLQ-LTIDMASMSA-N 1 0 386.470 -0.442 40 0 biogenic,in-vitro GBABRO OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O ZINC000020465654 136202701 /nfs/dbraw/zinc/20/27/01/136202701.db2.gz BTXUPOQTRXFPQN-LCLWPZTBSA-N 1 0 392.500 -0.539 40 0 biogenic,in-vitro GBABRO COc1cc(CNCC[NH2+]CCO)cc(Br)c1OCC(N)=O ZINC000022075596 530192130 /nfs/dbraw/zinc/19/21/30/530192130.db2.gz RQLAQTCYTUMIEK-UHFFFAOYSA-N 1 0 376.251 -0.007 40 0 GBABRO CN1[C@@H]2CC[NH2+][C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccn2)CC1 ZINC000022923213 136204582 /nfs/dbraw/zinc/20/45/82/136204582.db2.gz FIYFJHYMWTYJIY-FCEWJHQRSA-N 1 0 386.500 -0.329 40 0 biogenic,in-vitro GBABRO C[N@@H+]1[C@@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000022923301 560092003 /nfs/dbraw/zinc/09/20/03/560092003.db2.gz XYJQPRITTJVREG-DAYGRLMNSA-N 1 0 390.488 -0.578 40 0 biogenic,in-vitro GBABRO C[NH+]1CCN(CCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000022934625 570338195 /nfs/dbraw/zinc/33/81/95/570338195.db2.gz ONALZKATBXJPIL-UHFFFAOYSA-N 1 0 380.470 -0.415 40 0 GBABRO C[NH+]1CCN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856405 570498843 /nfs/dbraw/zinc/49/88/43/570498843.db2.gz OMWNQMZVTBKBCK-KRWDZBQOSA-N 1 0 396.513 -0.033 40 0 GBABRO C[NH+]1CCN(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)CC1 ZINC000030856412 570498797 /nfs/dbraw/zinc/49/87/97/570498797.db2.gz OMWNQMZVTBKBCK-QGZVFWFLSA-N 1 0 396.513 -0.033 40 0 GBABRO C[N@H+](Cc1ccccc1)[C@H]1[C@@H](CNC(=O)N2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000030879632 291094733 /nfs/dbraw/zinc/09/47/33/291094733.db2.gz JWLVZCQKLSRTFY-VSZNYVQBSA-N 1 0 379.457 -0.351 40 0 biogenic,in-vitro GBABRO COc1cc([C@@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CC[NH2+]CCO)ccc1O ZINC000035323654 570312957 /nfs/dbraw/zinc/31/29/57/570312957.db2.gz HTGLMBXQQYDLIW-CYBMUJFWSA-N 1 0 386.426 -0.320 40 0 GBABRO COc1cc([C@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CC[NH2+]CCO)ccc1O ZINC000035323657 212111143 /nfs/dbraw/zinc/11/11/43/212111143.db2.gz HTGLMBXQQYDLIW-ZDUSSCGKSA-N 1 0 386.426 -0.320 40 0 GBABRO CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000064219488 570753661 /nfs/dbraw/zinc/75/36/61/570753661.db2.gz YSCICEYTNFLQFG-KGLIPLIRSA-N 1 0 379.417 -0.686 40 0 GBABRO CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000064219490 570753637 /nfs/dbraw/zinc/75/36/37/570753637.db2.gz YSCICEYTNFLQFG-ZIAGYGMSSA-N 1 0 379.417 -0.686 40 0 GBABRO CC(=O)N1CCC([NH2+][C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)CC1 ZINC000077264601 560046451 /nfs/dbraw/zinc/04/64/51/560046451.db2.gz RJNXIZVEXKDHRX-KURKYZTESA-N 1 0 397.497 -0.306 40 0 biogenic,in-vitro GBABRO COCC[N@@H+]1CC2(CCN(S(=O)(=O)N(C)C)CC2)[C@@]2(CCN(C)C2=O)C1 ZINC000096262582 211327380 /nfs/dbraw/zinc/32/73/80/211327380.db2.gz SOZUJRPHBQFWOG-KRWDZBQOSA-N 1 0 388.534 -0.315 40 0 GBABRO 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AKDMDLVNNIBVOB-INIZCTEOSA-N 1 0 396.513 -0.242 40 0 GBABRO Cn1nccc1C(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1[N@H+](C)CCO ZINC000257202486 570760303 /nfs/dbraw/zinc/76/03/03/570760303.db2.gz AMCCLBRMPVJJIW-SIXLDLHFSA-N 1 0 375.429 -0.582 40 0 GBABRO CN(C)c1cc(C[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[N@H+](C)C2)ncn1 ZINC000257203666 206157586 /nfs/dbraw/zinc/15/75/86/206157586.db2.gz ARBBYYOCINEWTJ-CYBMUJFWSA-N 1 0 384.506 -0.976 40 0 GBABRO CN(C)c1cc(C[C@@H]2CN(C(=O)CNS(C)(=O)=O)CC[N@H+](C)C2)ncn1 ZINC000257203667 212004007 /nfs/dbraw/zinc/00/40/07/212004007.db2.gz ARBBYYOCINEWTJ-ZDUSSCGKSA-N 1 0 384.506 -0.976 40 0 GBABRO CC(=O)N[C@@H]1C[C@@H](O)C[N@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O ZINC000257204108 570487498 /nfs/dbraw/zinc/48/74/98/570487498.db2.gz ATBUXLXCOBTKHT-VAMGGRTRSA-N 1 0 377.485 -0.049 40 0 GBABRO Nc1nc2c(ncn2[C@H]2CN(C(=O)c3cccc(OCC[NH3+])c3)C[C@@H]2O)c(N)n1 ZINC000257209546 212002935 /nfs/dbraw/zinc/00/29/35/212002935.db2.gz BQVBDCXKBDDNOR-STQMWFEESA-N 1 0 398.427 -0.614 40 0 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Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)c2cccc(OCC[NH3+])c2)C[C@H]1O ZINC000257217523 206160386 /nfs/dbraw/zinc/16/03/86/206160386.db2.gz CZITWWCJHRZOIL-ZIAGYGMSSA-N 1 0 383.412 -0.196 40 0 GBABRO Cc1cn([C@H]2CC3(CCN(C(=O)CC[NH3+])CC3)OC[C@]2(C)O)c(=O)[nH]c1=O ZINC000257219401 222755741 /nfs/dbraw/zinc/75/57/41/222755741.db2.gz DGQQJAWRRHGYOM-GUYCJALGSA-N 1 0 380.445 -0.320 40 0 GBABRO C[C@@]1(O)CCN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257222010 212004673 /nfs/dbraw/zinc/00/46/73/212004673.db2.gz DRNIRWKDSYDQDF-QMTMVMCOSA-N 1 0 388.424 -0.251 40 0 GBABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257226224 212007499 /nfs/dbraw/zinc/00/74/99/212007499.db2.gz FJRNLVLSOCPFDT-BHYGNILZSA-N 1 0 388.472 -0.275 40 0 GBABRO NC(=O)c1ccc2ccn(C[C@@]3(O)CN(C(=O)CCCC[NH3+])C[C@@H]3O)c2n1 ZINC000257230862 570765039 /nfs/dbraw/zinc/76/50/39/570765039.db2.gz GEFPUSLOSDMWIN-KBXCAEBGSA-N 1 0 375.429 -0.802 40 0 GBABRO [NH3+]CCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cc(F)c(=O)[nH]c3=O)C2)c1 ZINC000257235488 570766457 /nfs/dbraw/zinc/76/64/57/570766457.db2.gz GYBLYVINXLRXKG-ZIAGYGMSSA-N 1 0 378.360 -0.517 40 0 GBABRO CN1CC[NH+](C[C@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257240363 570768039 /nfs/dbraw/zinc/76/80/39/570768039.db2.gz HTCWBPNYYGAOTF-IBGZPJMESA-N 1 0 395.504 -0.692 40 0 GBABRO CN1CC[NH+](C[C@@]2(O)CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257240364 570767853 /nfs/dbraw/zinc/76/78/53/570767853.db2.gz HTCWBPNYYGAOTF-LJQANCHMSA-N 1 0 395.504 -0.692 40 0 GBABRO O=C(CNC(=O)c1cncc(O)c1)N1CCC[C@@](O)(C[NH+]2CCOCC2)CC1 ZINC000257241058 570768355 /nfs/dbraw/zinc/76/83/55/570768355.db2.gz HWKUUHPOMUEIKE-IBGZPJMESA-N 1 0 392.456 -0.407 40 0 GBABRO O=C(CNC(=O)c1cncc(O)c1)N1CCC[C@](O)(C[NH+]2CCOCC2)CC1 ZINC000257241059 570768392 /nfs/dbraw/zinc/76/83/92/570768392.db2.gz HWKUUHPOMUEIKE-LJQANCHMSA-N 1 0 392.456 -0.407 40 0 GBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)CCCC[NH3+])C[C@@H]1n1cnc2c1ncnc2N 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CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCC[NH3+])[C@H](O)[C@H]1O ZINC000257296653 209071527 /nfs/dbraw/zinc/07/15/27/209071527.db2.gz RDTLELIWBURFEI-GVARAGBVSA-N 1 0 377.449 -0.462 40 0 GBABRO CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CCCC[NH3+])[C@@H](O)[C@@H]1O ZINC000257296654 209070935 /nfs/dbraw/zinc/07/09/35/209070935.db2.gz RDTLELIWBURFEI-YIKOMLBNSA-N 1 0 377.449 -0.462 40 0 GBABRO C[C@]1(O)COC2(CCN(C(=O)CC[NH3+])CC2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257298256 570778063 /nfs/dbraw/zinc/77/80/63/570778063.db2.gz RKXGZMZXAHCNGH-SJCJKPOMSA-N 1 0 389.460 -0.169 40 0 GBABRO Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(C[NH3+])cc2)[C@@H](O)[C@@H]1O ZINC000257298483 206174990 /nfs/dbraw/zinc/17/49/90/206174990.db2.gz RLWDPHPFFPDICL-RRCSTGOVSA-N 1 0 397.439 -0.278 40 0 GBABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C2)[C@H]3O ZINC000257299294 212019639 /nfs/dbraw/zinc/01/96/39/212019639.db2.gz RPLNWLIIARCMCR-SFTUUXBHSA-N 1 0 384.458 -0.258 40 0 GBABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1 ZINC000257306988 570779041 /nfs/dbraw/zinc/77/90/41/570779041.db2.gz SWUPBCLXNPRDJW-PMUMKWKESA-N 1 0 395.460 -0.893 40 0 GBABRO CN(C(=O)c1ccc(OCCC[NH3+])cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257308222 570779297 /nfs/dbraw/zinc/77/92/97/570779297.db2.gz TVWZXLNQGJAXMQ-ZHALLVOQSA-N 1 0 390.484 -0.190 40 0 GBABRO C[C@]1(O)COC2(CCN(C(=O)CCC[NH3+])CC2)C[C@@H]1n1ccc(N)nc1=O ZINC000257310052 212021328 /nfs/dbraw/zinc/02/13/28/212021328.db2.gz UDMQANLVLGKUOU-GUYCJALGSA-N 1 0 379.461 -0.362 40 0 GBABRO COc1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCC[NH+](C)C ZINC000257310936 570489147 /nfs/dbraw/zinc/48/91/47/570489147.db2.gz UHGGUMKEQSOWIQ-HUUCEWRRSA-N 1 0 387.502 -0.270 40 0 GBABRO CN(C(=O)c1ccc(OCC[NH3+])cc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257316221 212023608 /nfs/dbraw/zinc/02/36/08/212023608.db2.gz VEQUHGZMNBXEDY-ZHALLVOQSA-N 1 0 390.484 -0.190 40 0 GBABRO C[C@]1(O)COC2(CCN(C(=O)CCC[NH3+])CC2)C[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257324171 212026851 /nfs/dbraw/zinc/02/68/51/212026851.db2.gz WNMXEEQCPJQVFO-GUYCJALGSA-N 1 0 380.445 -0.239 40 0 GBABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)C1 ZINC000257325121 209076819 /nfs/dbraw/zinc/07/68/19/209076819.db2.gz WRNXNBHPZJINJK-PMUMKWKESA-N 1 0 395.460 -0.893 40 0 GBABRO CN(C(=O)CCC[NH3+])[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1 ZINC000257328950 570782600 /nfs/dbraw/zinc/78/26/00/570782600.db2.gz XHSWDEPRSDXGSM-XWCIJXRUSA-N 1 0 377.449 -0.750 40 0 GBABRO [NH3+]CCOc1cccc(C(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 ZINC000257331370 209076431 /nfs/dbraw/zinc/07/64/31/209076431.db2.gz XSOVZNHVYRHSLE-JFIYKMOQSA-N 1 0 376.457 -0.532 40 0 GBABRO [NH3+]CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(=O)[nH]c3=O)C2)cc1 ZINC000257334149 209079235 /nfs/dbraw/zinc/07/92/35/209079235.db2.gz YESLXSLECOLQJI-KBPBESRZSA-N 1 0 394.815 -0.002 40 0 GBABRO [NH3+]CCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)cc1 ZINC000257335961 570783471 /nfs/dbraw/zinc/78/34/71/570783471.db2.gz YMOVWGQFDCFVDS-ZHALLVOQSA-N 1 0 390.484 -0.142 40 0 GBABRO CC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2cccc(CN3CCOCC3)c2)[C@H](O)C1 ZINC000257337830 570486824 /nfs/dbraw/zinc/48/68/24/570486824.db2.gz YUOYVXPCLXXZEV-VAMGGRTRSA-N 1 0 377.485 -0.049 40 0 GBABRO Cn1nccc1C(=O)N1C[C@@H]2Cc3nnc(C(=O)NCC[NH+](C)C)n3C[C@@H]2C1 ZINC000306128585 570938245 /nfs/dbraw/zinc/93/82/45/570938245.db2.gz HFNMUSRDLUUCPR-STQMWFEESA-N 1 0 386.460 -0.753 40 0 GBABRO C[NH+](C)CCNC(=O)c1nnc2n1C1(CCN(c3ncccn3)CC1)COC2 ZINC000306133027 212049270 /nfs/dbraw/zinc/04/92/70/212049270.db2.gz LZLNBCCTPSTARV-UHFFFAOYSA-N 1 0 386.460 -0.115 40 0 GBABRO CC(=O)N1CCC2(CC1)c1nnc(C(=O)N3CCC[N@H+](C)CC3)n1CCN2C ZINC000306133776 570940996 /nfs/dbraw/zinc/94/09/96/570940996.db2.gz MVTMVTPJCIAQBS-UHFFFAOYSA-N 1 0 389.504 -0.161 40 0 GBABRO C[NH+](C)CCn1nc2n(c(=O)c1=O)CCC21CCN(S(=O)(=O)C2CC2)CC1 ZINC000306136578 209103394 /nfs/dbraw/zinc/10/33/94/209103394.db2.gz PXKQUKFDQUBNDV-UHFFFAOYSA-N 1 0 397.501 -0.804 40 0 GBABRO Cn1ccc(C(=O)N2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)n1 ZINC000306141380 209106451 /nfs/dbraw/zinc/10/64/51/209106451.db2.gz VTYKXVCREFPXTF-STQMWFEESA-N 1 0 386.460 -0.753 40 0 GBABRO CN(C)C(=O)C[NH+]1CCC2(CCc3nnc(C(=O)N4CCOCC4)n32)CC1 ZINC000306143893 206207290 /nfs/dbraw/zinc/20/72/90/206207290.db2.gz YPZFKZBLTWQPGA-UHFFFAOYSA-N 1 0 376.461 -0.424 40 0 GBABRO O=C1N[C@@H]2C[NH2+][C@@H](C2)C(=O)NC[C@H]2O[C@H](CCOc3ccccc31)CC[C@@H]2O ZINC000514287694 570404005 /nfs/dbraw/zinc/40/40/05/570404005.db2.gz ZFPUVJXFCRKRCY-WSLKZVHASA-N 1 0 389.452 -0.046 40 0 GBABRO COc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CC[NH+](C)CC3)[C@@H]2O)cc1 ZINC000514288386 560035212 /nfs/dbraw/zinc/03/52/12/560035212.db2.gz BYENKJLPGYBMIV-YESZJQIVSA-N 1 0 385.486 -0.651 40 0 biogenic,in-vitro GBABRO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCOCC3)C2)C1 ZINC000514289244 560033129 /nfs/dbraw/zinc/03/31/29/560033129.db2.gz KDNQERDLZQRUJZ-DLBZAZTESA-N 1 0 380.489 -0.977 40 0 biogenic,in-vitro GBABRO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](C3CCOCC3)C2)C1 ZINC000514289246 560033111 /nfs/dbraw/zinc/03/31/11/560033111.db2.gz KDNQERDLZQRUJZ-IAGOWNOFSA-N 1 0 380.489 -0.977 40 0 biogenic,in-vitro GBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1 ZINC000514289617 560032229 /nfs/dbraw/zinc/03/22/29/560032229.db2.gz WTSSIGNBPIFXPC-OFQRWUPVSA-N 1 0 391.440 -0.381 40 0 biogenic,in-vitro GBABRO C[NH+]1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@H]2O)CC1 ZINC000514289691 530107976 /nfs/dbraw/zinc/10/79/76/530107976.db2.gz YHKHJSITZKNXML-HRCADAONSA-N 1 0 389.905 -0.006 40 0 biogenic,in-vitro GBABRO CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575420772 530300654 /nfs/dbraw/zinc/30/06/54/530300654.db2.gz DWXKZTHRAKOAJN-AWEZNQCLSA-N 1 0 389.499 -0.541 40 0 GBABRO CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575420773 530300773 /nfs/dbraw/zinc/30/07/73/530300773.db2.gz DWXKZTHRAKOAJN-CQSZACIVSA-N 1 0 389.499 -0.541 40 0 GBABRO COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@@H]2CCS(=O)(=O)C2)c1 ZINC000575420984 530300666 /nfs/dbraw/zinc/30/06/66/530300666.db2.gz HBAXZXBHGRBVPQ-LLVKDONJSA-N 1 0 378.472 -0.241 40 0 GBABRO COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@H]2CCS(=O)(=O)C2)c1 ZINC000575420988 530300720 /nfs/dbraw/zinc/30/07/20/530300720.db2.gz HBAXZXBHGRBVPQ-NSHDSACASA-N 1 0 378.472 -0.241 40 0 GBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421649 530300589 /nfs/dbraw/zinc/30/05/89/530300589.db2.gz KNTZUBJQDOUXFN-CVEARBPZSA-N 1 0 384.479 -0.053 40 0 GBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421652 530300626 /nfs/dbraw/zinc/30/06/26/530300626.db2.gz KNTZUBJQDOUXFN-HOTGVXAUSA-N 1 0 384.479 -0.053 40 0 GBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421653 530300747 /nfs/dbraw/zinc/30/07/47/530300747.db2.gz KNTZUBJQDOUXFN-HZPDHXFCSA-N 1 0 384.479 -0.053 40 0 GBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc2ccccc2c1 ZINC000575421654 530300594 /nfs/dbraw/zinc/30/05/94/530300594.db2.gz KNTZUBJQDOUXFN-JKSUJKDBSA-N 1 0 384.479 -0.053 40 0 GBABRO CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000575422035 530300757 /nfs/dbraw/zinc/30/07/57/530300757.db2.gz LVMZKWIEXDTWGQ-AWEZNQCLSA-N 1 0 389.499 -0.622 40 0 GBABRO CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575422042 530300754 /nfs/dbraw/zinc/30/07/54/530300754.db2.gz LVMZKWIEXDTWGQ-CQSZACIVSA-N 1 0 389.499 -0.622 40 0 GBABRO COc1ccc(C)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575423365 530301036 /nfs/dbraw/zinc/30/10/36/530301036.db2.gz POIIHRTWLGBYCO-NEPJUHHUSA-N 1 0 378.472 -0.889 40 0 GBABRO COc1ccc(C)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575423368 530301120 /nfs/dbraw/zinc/30/11/20/530301120.db2.gz POIIHRTWLGBYCO-NWDGAFQWSA-N 1 0 378.472 -0.889 40 0 GBABRO COc1ccc(C)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575423370 530300930 /nfs/dbraw/zinc/30/09/30/530300930.db2.gz POIIHRTWLGBYCO-RYUDHWBXSA-N 1 0 378.472 -0.889 40 0 GBABRO COc1ccc(C)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575423371 530301131 /nfs/dbraw/zinc/30/11/31/530301131.db2.gz POIIHRTWLGBYCO-VXGBXAGGSA-N 1 0 378.472 -0.889 40 0 GBABRO Cc1cc(C)c(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C ZINC000575423649 530301088 /nfs/dbraw/zinc/30/10/88/530301088.db2.gz PNFWJPOMORGQKP-KBPBESRZSA-N 1 0 376.500 -0.281 40 0 GBABRO Cc1cc(C)c(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C ZINC000575423650 530300978 /nfs/dbraw/zinc/30/09/78/530300978.db2.gz PNFWJPOMORGQKP-KGLIPLIRSA-N 1 0 376.500 -0.281 40 0 GBABRO Cc1cc(C)c(S(=O)(=O)N(CC[NH3+])[C@H]2CS(=O)(=O)C[C@H]2O)cc1C ZINC000575423651 530301137 /nfs/dbraw/zinc/30/11/37/530301137.db2.gz PNFWJPOMORGQKP-UONOGXRCSA-N 1 0 376.500 -0.281 40 0 GBABRO Cc1cc(C)c(S(=O)(=O)N(CC[NH3+])[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C ZINC000575423655 530301044 /nfs/dbraw/zinc/30/10/44/530301044.db2.gz PNFWJPOMORGQKP-ZIAGYGMSSA-N 1 0 376.500 -0.281 40 0 GBABRO COc1ccc(OC)c(S(=O)(=O)N(CC[NH3+])[C@@H]2CCS(=O)(=O)C2)c1 ZINC000575425554 530301083 /nfs/dbraw/zinc/30/10/83/530301083.db2.gz ZTNFICADCXMVST-LLVKDONJSA-N 1 0 378.472 -0.160 40 0 GBABRO COc1ccc(OC)c(S(=O)(=O)N(CC[NH3+])[C@H]2CCS(=O)(=O)C2)c1 ZINC000575425561 530300959 /nfs/dbraw/zinc/30/09/59/530300959.db2.gz ZTNFICADCXMVST-NSHDSACASA-N 1 0 378.472 -0.160 40 0 GBABRO COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000575425728 530301135 /nfs/dbraw/zinc/30/11/35/530301135.db2.gz HSLZRCZKECUVIM-LLVKDONJSA-N 1 0 378.472 -0.241 40 0 GBABRO COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000575425729 530301147 /nfs/dbraw/zinc/30/11/47/530301147.db2.gz HSLZRCZKECUVIM-NSHDSACASA-N 1 0 378.472 -0.241 40 0 GBABRO COc1ccc(S(=O)(=O)N(CC[NH3+])[C@@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000575425738 530300883 /nfs/dbraw/zinc/30/08/83/530300883.db2.gz IAGGNJFEAGZAFE-LLVKDONJSA-N 1 0 378.472 -0.160 40 0 GBABRO COc1ccc(S(=O)(=O)N(CC[NH3+])[C@H]2CCS(=O)(=O)C2)c(OC)c1 ZINC000575425739 530301133 /nfs/dbraw/zinc/30/11/33/530301133.db2.gz IAGGNJFEAGZAFE-NSHDSACASA-N 1 0 378.472 -0.160 40 0 GBABRO Cc1ccc(Cl)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426001 530301425 /nfs/dbraw/zinc/30/14/25/530301425.db2.gz KINMLTDOZIXOJR-NEPJUHHUSA-N 1 0 382.891 -0.244 40 0 GBABRO Cc1ccc(Cl)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@H]1O ZINC000575426002 530301306 /nfs/dbraw/zinc/30/13/06/530301306.db2.gz KINMLTDOZIXOJR-NWDGAFQWSA-N 1 0 382.891 -0.244 40 0 GBABRO Cc1ccc(Cl)cc1S(=O)(=O)N(CC[NH3+])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000575426003 530301271 /nfs/dbraw/zinc/30/12/71/530301271.db2.gz KINMLTDOZIXOJR-RYUDHWBXSA-N 1 0 382.891 -0.244 40 0 GBABRO Cc1ccc(Cl)cc1S(=O)(=O)N(CC[NH3+])[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000575426004 530301401 /nfs/dbraw/zinc/30/14/01/530301401.db2.gz KINMLTDOZIXOJR-VXGBXAGGSA-N 1 0 382.891 -0.244 40 0 GBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc21 ZINC000575426060 530301566 /nfs/dbraw/zinc/30/15/66/530301566.db2.gz LSOYZWWSJFUAAC-CHWSQXEVSA-N 1 0 385.467 -0.658 40 0 GBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc21 ZINC000575426061 530301536 /nfs/dbraw/zinc/30/15/36/530301536.db2.gz LSOYZWWSJFUAAC-OLZOCXBDSA-N 1 0 385.467 -0.658 40 0 GBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc2cccnc21 ZINC000575426062 530301461 /nfs/dbraw/zinc/30/14/61/530301461.db2.gz LSOYZWWSJFUAAC-QWHCGFSZSA-N 1 0 385.467 -0.658 40 0 GBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc2cccnc21 ZINC000575426063 530301576 /nfs/dbraw/zinc/30/15/76/530301576.db2.gz LSOYZWWSJFUAAC-STQMWFEESA-N 1 0 385.467 -0.658 40 0 GBABRO Cn1cnc(C(=O)N2CCC3(CCn4c3nc3c(c4=O)C[N@H+](C)CC3)CC2)n1 ZINC000585105959 570935376 /nfs/dbraw/zinc/93/53/76/570935376.db2.gz CWNJADYYSYUNRZ-UHFFFAOYSA-N 1 0 383.456 -0.063 40 0 GBABRO Cn1cncc1C[N@@H+]1CC[C@@H]2[C@@H](CO[C@H]2CC(=O)NC2CS(=O)(=O)C2)C1 ZINC000585109448 570941435 /nfs/dbraw/zinc/94/14/35/570941435.db2.gz PRLPOFYQZURDHJ-WQVCFCJDSA-N 1 0 382.486 -0.440 40 0 GBABRO CC(=O)N[C@@H]1C[C@@H](O)C[N@H+](Cc2ccc(OCCOCCO)cc2)C[C@H]1O ZINC000585269821 570238753 /nfs/dbraw/zinc/23/87/53/570238753.db2.gz LLVILWJOZLHJEA-BHIYHBOVSA-N 1 0 382.457 -0.494 40 0 GBABRO CN1CCN([C@H]2C[N@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 ZINC000585270540 570239359 /nfs/dbraw/zinc/23/93/59/570239359.db2.gz ZGLHYVGZCXWZNY-PMACEKPBSA-N 1 0 379.501 -0.133 40 0 GBABRO CN1CCN([C@@H]2C[N@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 ZINC000585270547 570239411 /nfs/dbraw/zinc/23/94/11/570239411.db2.gz ZGLHYVGZCXWZNY-UXHICEINSA-N 1 0 379.501 -0.133 40 0 GBABRO CC(=O)NC[C@]1(O)CC[N@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O ZINC000585270819 570239418 /nfs/dbraw/zinc/23/94/18/570239418.db2.gz BKLXXMIRDJJGIM-WOJBJXKFSA-N 1 0 377.485 -0.047 40 0 GBABRO CCOC(=O)N1CCC(O)(C[N@@H+]2C[C@@H]3OCC(=O)N(CCOC)[C@H]3C2)CC1 ZINC000585283265 570251239 /nfs/dbraw/zinc/25/12/39/570251239.db2.gz MQYQQSPLDYGDOR-GJZGRUSLSA-N 1 0 385.461 -0.472 40 0 GBABRO COCCN1CC[NH+](C[C@@]2(O)CCN(C(=O)Cc3ccccc3)C[C@@H]2O)CC1 ZINC000585283873 570251635 /nfs/dbraw/zinc/25/16/35/570251635.db2.gz ILUBWGHAIYBNTP-FPOVZHCZSA-N 1 0 391.512 -0.183 40 0 GBABRO C[C@@]1(O)CC2(CCN(C(=O)CC[NH3+])CC2)OC[C@H]1n1cnc2c1ncnc2N ZINC000585284680 570254023 /nfs/dbraw/zinc/25/40/23/570254023.db2.gz GVPXDHOACNVOKW-SJKOYZFVSA-N 1 0 389.460 -0.169 40 0 GBABRO O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(C[NH2+]CCCN2CCOCC2)C1 ZINC000585284945 570254260 /nfs/dbraw/zinc/25/42/60/570254260.db2.gz MGDDILPNFBNXSR-PZJWPPBQSA-N 1 0 391.512 -0.135 40 0 GBABRO C[NH+](C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2 ZINC000585285637 570255159 /nfs/dbraw/zinc/25/51/59/570255159.db2.gz LLSXKBKKWJBUIT-CXAGYDPISA-N 1 0 379.461 -0.297 40 0 GBABRO O=C(CCc1ccccc1)N1CC[C@](O)(C[NH2+]CCN2CCOCC2)[C@@H](O)C1 ZINC000585285665 570255362 /nfs/dbraw/zinc/25/53/62/570255362.db2.gz RQAHFSLAQKFOOZ-FPOVZHCZSA-N 1 0 391.512 -0.135 40 0 GBABRO C[C@]1(O)COC2(CCN(C(=O)[C@@H]3CCC[NH2+]3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O ZINC000585286464 570255618 /nfs/dbraw/zinc/25/56/18/570255618.db2.gz QVCYYRAHXCUXFW-DEYYWGMASA-N 1 0 392.456 -0.226 40 0 GBABRO O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(C[NH+](CCO)CCO)[C@@H](O)C1 ZINC000585286920 570255991 /nfs/dbraw/zinc/25/59/91/570255991.db2.gz XPHHKAGDFKLKOT-WMZOPIPTSA-N 1 0 386.876 -0.507 40 0 GBABRO CC(C)[NH+]1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585289769 570257749 /nfs/dbraw/zinc/25/77/49/570257749.db2.gz JUAFQAVJQOKAQO-MSOLQXFVSA-N 1 0 383.514 -0.191 40 0 GBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH+]2CCC(CCO)CC2)C1 ZINC000585289854 570257888 /nfs/dbraw/zinc/25/78/88/570257888.db2.gz LCEYLUKXDISGMW-MSOLQXFVSA-N 1 0 384.498 -0.123 40 0 GBABRO Cc1nn(C)c(C)c1/C=C/C(=O)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000585290131 570257682 /nfs/dbraw/zinc/25/76/82/570257682.db2.gz SXJNSFQXQHUSSJ-VFPIDIHMSA-N 1 0 378.473 -0.295 40 0 GBABRO CC(C)(C)NC(=O)C[NH2+]C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585290558 570258946 /nfs/dbraw/zinc/25/89/46/570258946.db2.gz CNDGZQBZTJVGJJ-PBHICJAKSA-N 1 0 385.486 -0.713 40 0 GBABRO O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCN2CCOCC2)C1 ZINC000585290802 570259548 /nfs/dbraw/zinc/25/95/48/570259548.db2.gz FTXNEFXSXONARR-MJGOQNOKSA-N 1 0 397.903 -0.262 40 0 GBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCCN2CCOCC2)C1 ZINC000585291003 570259528 /nfs/dbraw/zinc/25/95/28/570259528.db2.gz YWXCYDUFINAGGB-MSOLQXFVSA-N 1 0 399.513 -0.905 40 0 GBABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCN2CCCCC2)C1 ZINC000585291386 570259911 /nfs/dbraw/zinc/25/99/11/570259911.db2.gz OPXWIDOVTFSLGZ-MSOLQXFVSA-N 1 0 383.514 -0.142 40 0 GBABRO O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCN2CCOCC2)C1 ZINC000585291480 570260282 /nfs/dbraw/zinc/26/02/82/570260282.db2.gz QHEKQMVTSLGNMR-QUCCMNQESA-N 1 0 377.485 -0.525 40 0 GBABRO Cc1c(C[NH2+]C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cnn1C ZINC000585291589 570260398 /nfs/dbraw/zinc/26/03/98/570260398.db2.gz SFISZGWXCDWGIB-SJORKVTESA-N 1 0 380.470 -0.385 40 0 GBABRO O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CCCN2CCOCC2)C1 ZINC000585292137 570261269 /nfs/dbraw/zinc/26/12/69/570261269.db2.gz WWYPHDUVWHELOK-CTNGQTDRSA-N 1 0 391.512 -0.135 40 0 GBABRO Cc1nccn1CC[N@@H+](C)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585292208 570261580 /nfs/dbraw/zinc/26/15/80/570261580.db2.gz YKBKEOIHKYWWRN-MSOLQXFVSA-N 1 0 394.497 -0.080 40 0 GBABRO O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 ZINC000604381851 570352566 /nfs/dbraw/zinc/35/25/66/570352566.db2.gz RMOUJQJTJOFEKE-SZVRAQGESA-N 1 0 388.486 -0.939 40 0 biogenic,in-vitro GBABRO CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)CC1 ZINC000604381933 570353113 /nfs/dbraw/zinc/35/31/13/570353113.db2.gz VVKGBMFZRIYBHZ-SGFSRKTBSA-N 1 0 381.473 -0.459 40 0 biogenic,in-vitro GBABRO