smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(OC)cc3)c2)CC1 ZINC000033032977 521669977 /nfs/dbraw/zinc/66/99/77/521669977.db2.gz ZUPJSISIFQUQPC-UHFFFAOYSA-N 2 1 487.626 1.683 50 0 JDAAMP COc1cc(C(=O)N(CC[N@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032731 522062779 /nfs/dbraw/zinc/06/27/79/522062779.db2.gz RKZVULAIDZFENW-GOSISDBHSA-N 2 1 462.591 1.461 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000045945239 525012713 /nfs/dbraw/zinc/01/27/13/525012713.db2.gz FYSLLKDFTWGSEC-LJQANCHMSA-N 2 1 452.621 1.382 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945386 525013318 /nfs/dbraw/zinc/01/33/18/525013318.db2.gz WKZJXTWYJWYUIV-BGYRXZFFSA-N 2 1 466.648 1.486 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000045945242 525014272 /nfs/dbraw/zinc/01/42/72/525014272.db2.gz FYSLLKDFTWGSEC-IBGZPJMESA-N 2 1 452.621 1.382 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000045945482 525014633 /nfs/dbraw/zinc/01/46/33/525014633.db2.gz OYSGDORYLMQTIY-BGYRXZFFSA-N 2 1 466.648 1.771 50 0 JDAAMP O=C(c1ccccc1Cl)N(CCC[NH+]1CCCCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046141037 526802374 /nfs/dbraw/zinc/80/23/74/526802374.db2.gz YFMZLEXWFYXLMP-UHFFFAOYSA-N 2 1 457.040 1.893 50 0 JDAAMP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181155 556027557 /nfs/dbraw/zinc/02/75/57/556027557.db2.gz FZYDLALXAADWPS-UGKGYDQZSA-N 2 1 457.644 1.790 50 0 JDAAMP CCOC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677741 569642064 /nfs/dbraw/zinc/64/20/64/569642064.db2.gz OTWGWXFRRRWPFD-NRFANRHFSA-N 2 1 463.623 1.280 50 0 JDAAMP C[C@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035401467 569690743 /nfs/dbraw/zinc/69/07/43/569690743.db2.gz LSDXHEBWBNFYQO-KRWDZBQOSA-N 2 1 458.575 1.652 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1OC ZINC000035401437 569690759 /nfs/dbraw/zinc/69/07/59/569690759.db2.gz IGWNGLDVMVIVTC-LJQANCHMSA-N 2 1 482.647 1.391 50 0 JDAAMP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1C ZINC000035401445 569690818 /nfs/dbraw/zinc/69/08/18/569690818.db2.gz MONVDJVZLAKMNR-NRFANRHFSA-N 2 1 450.649 1.990 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000035401388 569690857 /nfs/dbraw/zinc/69/08/57/569690857.db2.gz LFSAGJQIAFNNSU-GOSISDBHSA-N 2 1 468.620 1.001 50 0 JDAAMP COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@@H](O)CN1CCOCC1 ZINC000036313511 569760798 /nfs/dbraw/zinc/76/07/98/569760798.db2.gz NYMYWJFLOIOZLS-QHCPKHFHSA-N 2 1 487.645 1.625 50 0 JDAAMP COCCC[N@H+](Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@@H](O)CN1CCOCC1 ZINC000036313511 569760799 /nfs/dbraw/zinc/76/07/99/569760799.db2.gz NYMYWJFLOIOZLS-QHCPKHFHSA-N 2 1 487.645 1.625 50 0 JDAAMP CC(C)Cc1ccc(S(=O)(=O)N(CC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974782 519441566 /nfs/dbraw/zinc/44/15/66/519441566.db2.gz ZLZSFRROFBHQGM-UHFFFAOYSA-N 2 1 450.649 1.794 50 0 JDAAMP COc1cc(C(=O)N(CC[N@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032728 522062300 /nfs/dbraw/zinc/06/23/00/522062300.db2.gz RKZVULAIDZFENW-SFHVURJKSA-N 2 1 462.591 1.461 50 0 JDAAMP C[C@@H]1C[C@H](C)C[N@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945369 525383768 /nfs/dbraw/zinc/38/37/68/525383768.db2.gz OXABUWHYFTZZKZ-KDURUIRLSA-N 2 1 454.612 1.616 50 0 JDAAMP C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl ZINC000046141047 526249753 /nfs/dbraw/zinc/24/97/53/526249753.db2.gz GITZJHXWFBZXHB-SFHVURJKSA-N 2 1 457.040 1.892 50 0 JDAAMP C[C@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl ZINC000046141047 526249766 /nfs/dbraw/zinc/24/97/66/526249766.db2.gz GITZJHXWFBZXHB-SFHVURJKSA-N 2 1 457.040 1.892 50 0 JDAAMP O=C(c1ccc(Cl)cc1)N(CCC[NH+]1CCCCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046141043 526673689 /nfs/dbraw/zinc/67/36/89/526673689.db2.gz VANPCLXDZXDZNO-UHFFFAOYSA-N 2 1 457.040 1.893 50 0 JDAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccnc2)C[N@H+](Cc2ccncc2)C1 ZINC000014746127 527670824 /nfs/dbraw/zinc/67/08/24/527670824.db2.gz KVKQHQNKUJNMSA-XZOQPEGZSA-N 2 1 453.587 1.832 50 0 JDAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2cccnc2)C[N@@H+](Cc2ccncc2)C1 ZINC000014746127 527670828 /nfs/dbraw/zinc/67/08/28/527670828.db2.gz KVKQHQNKUJNMSA-XZOQPEGZSA-N 2 1 453.587 1.832 50 0 JDAAMP COc1cc(OC)c(OC)cc1C[N@@H+]1CCc2nnc([C@H](C)NC(=O)C3CC[NH+](C)CC3)n2CC1 ZINC000012195253 555941341 /nfs/dbraw/zinc/94/13/41/555941341.db2.gz LTQKUESUQVLXFF-KRWDZBQOSA-N 2 1 486.617 1.881 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(OC)ccc1OC ZINC000015862690 556035842 /nfs/dbraw/zinc/03/58/42/556035842.db2.gz RYALVKQIVMPHDD-GOSISDBHSA-N 2 1 468.620 1.001 50 0 JDAAMP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCN3CCNC3=O)C[N@@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023353951 556048382 /nfs/dbraw/zinc/04/83/82/556048382.db2.gz VTBMOZFNVBZNLK-ZEQKJWHPSA-N 2 1 492.668 1.667 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000035401416 569690829 /nfs/dbraw/zinc/69/08/29/569690829.db2.gz LEKSUGBLAZQURP-SFHVURJKSA-N 2 1 473.039 1.646 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)c(C)cc1C ZINC000021534330 195310536 /nfs/dbraw/zinc/31/05/36/195310536.db2.gz DZHHXACJVZSUJN-OAQYLSRUSA-N 2 1 450.649 1.909 50 0 JDAAMP CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140968 521632457 /nfs/dbraw/zinc/63/24/57/521632457.db2.gz IMTATSDEPGLPDU-OAQYLSRUSA-N 2 1 466.648 1.176 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140968 521632460 /nfs/dbraw/zinc/63/24/60/521632460.db2.gz IMTATSDEPGLPDU-OAQYLSRUSA-N 2 1 466.648 1.176 50 0 JDAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000033033160 521669633 /nfs/dbraw/zinc/66/96/33/521669633.db2.gz KYPPCYMWLDINFO-UHFFFAOYSA-N 2 1 471.627 1.983 50 0 JDAAMP COc1ccc(CCC(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141064 523916494 /nfs/dbraw/zinc/91/64/94/523916494.db2.gz WXXWTSQFUWEBSL-OAQYLSRUSA-N 2 1 480.675 1.566 50 0 JDAAMP COc1ccc(CCC(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141064 523916499 /nfs/dbraw/zinc/91/64/99/523916499.db2.gz WXXWTSQFUWEBSL-OAQYLSRUSA-N 2 1 480.675 1.566 50 0 JDAAMP Cc1cc(C)c(S(=O)(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974770 524316482 /nfs/dbraw/zinc/31/64/82/524316482.db2.gz ZVDUGWYNXKILAP-NRFANRHFSA-N 2 1 450.649 1.909 50 0 JDAAMP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945408 525511010 /nfs/dbraw/zinc/51/10/10/525511010.db2.gz AXIAISIXUGHTTL-OYRHEFFESA-N 2 1 450.649 1.786 50 0 JDAAMP Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033158 525592579 /nfs/dbraw/zinc/59/25/79/525592579.db2.gz CLPGJPCEGPTMLT-UHFFFAOYSA-N 2 1 471.627 1.983 50 0 JDAAMP CCOc1cc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)ccc1O ZINC000011782872 555813642 /nfs/dbraw/zinc/81/36/42/555813642.db2.gz SJOKABSMBKOOLB-KRWDZBQOSA-N 2 1 456.591 1.960 50 0 JDAAMP C[N@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813842 555829244 /nfs/dbraw/zinc/82/92/44/555829244.db2.gz GIGRPPDRESTRBJ-IBGZPJMESA-N 2 1 454.575 1.108 50 0 JDAAMP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813842 555829246 /nfs/dbraw/zinc/82/92/46/555829246.db2.gz GIGRPPDRESTRBJ-IBGZPJMESA-N 2 1 454.575 1.108 50 0 JDAAMP C[NH+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813842 555829248 /nfs/dbraw/zinc/82/92/48/555829248.db2.gz GIGRPPDRESTRBJ-IBGZPJMESA-N 2 1 454.575 1.108 50 0 JDAAMP C[NH+]1CCN(CC[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](Cc4ccccc4)CC3)s2)CC1 ZINC000020576342 555831015 /nfs/dbraw/zinc/83/10/15/555831015.db2.gz HEIUHGQCSPFZCU-UHFFFAOYSA-N 3 1 480.686 1.988 50 0 JDAAMP COc1cc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc(OC)c1 ZINC000011970214 555873592 /nfs/dbraw/zinc/87/35/92/555873592.db2.gz QZBIOYRTZWLHHS-KRWDZBQOSA-N 2 1 456.591 1.873 50 0 JDAAMP CCOC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677740 569642075 /nfs/dbraw/zinc/64/20/75/569642075.db2.gz OTWGWXFRRRWPFD-OAQYLSRUSA-N 2 1 463.623 1.280 50 0 JDAAMP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1OC ZINC000035401441 569690846 /nfs/dbraw/zinc/69/08/46/569690846.db2.gz IGWNGLDVMVIVTC-IBGZPJMESA-N 2 1 482.647 1.391 50 0 JDAAMP C[C@@H]1C[C@H](C)C[N@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000035401570 569691012 /nfs/dbraw/zinc/69/10/12/569691012.db2.gz BCHLSWFQEPRKAU-HDICACEKSA-N 2 1 472.602 1.755 50 0 JDAAMP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000035401563 569691031 /nfs/dbraw/zinc/69/10/31/569691031.db2.gz KEDNKVVGKOLJDL-OYRHEFFESA-N 2 1 480.675 1.876 50 0 JDAAMP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1C ZINC000106319568 569853950 /nfs/dbraw/zinc/85/39/50/569853950.db2.gz MONVDJVZLAKMNR-OAQYLSRUSA-N 2 1 450.649 1.990 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000021534309 195310458 /nfs/dbraw/zinc/31/04/58/195310458.db2.gz GRSGLTAYQDWEQD-NRFANRHFSA-N 2 1 450.649 1.909 50 0 JDAAMP CC(C)C[NH+]1CCO[C@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694278 519730420 /nfs/dbraw/zinc/73/04/20/519730420.db2.gz AFZVDOCHYCRZHR-DNQXCXABSA-N 2 1 474.646 1.860 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045966807 521632946 /nfs/dbraw/zinc/63/29/46/521632946.db2.gz TYPXEBMTGDSAIM-LJQANCHMSA-N 2 1 462.591 1.461 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974517 521653686 /nfs/dbraw/zinc/65/36/86/521653686.db2.gz WDINELULRMPZKN-NRFANRHFSA-N 2 1 450.649 1.792 50 0 JDAAMP COc1ccc(C(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141060 523613601 /nfs/dbraw/zinc/61/36/01/523613601.db2.gz NYRSSJXXCDEZCP-LJQANCHMSA-N 2 1 452.621 1.247 50 0 JDAAMP COc1ccc(C(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141060 523613608 /nfs/dbraw/zinc/61/36/08/523613608.db2.gz NYRSSJXXCDEZCP-LJQANCHMSA-N 2 1 452.621 1.247 50 0 JDAAMP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2C[C@H](C)C[C@H](C)C2)c1 ZINC000045945475 524791884 /nfs/dbraw/zinc/79/18/84/524791884.db2.gz KLMCRELQORFCRD-OYRHEFFESA-N 2 1 450.649 1.786 50 0 JDAAMP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)c1 ZINC000045945253 524872674 /nfs/dbraw/zinc/87/26/74/524872674.db2.gz BHOSWXSCDQGDEA-LJQANCHMSA-N 2 1 482.647 1.391 50 0 JDAAMP Cc1ccccc1OC[C@@H](O)C[NH2+]CCN1CC[NH+](C[C@H](O)COc2ccccc2C)CC1 ZINC000022787734 525308743 /nfs/dbraw/zinc/30/87/43/525308743.db2.gz PZQWGNFRQTVRRH-ZEQRLZLVSA-N 2 1 457.615 1.690 50 0 JDAAMP O=C(CCN(CC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1cccc(F)c1)N1CC[NH2+]CC1 ZINC000045966932 526474549 /nfs/dbraw/zinc/47/45/49/526474549.db2.gz IIPIUMBNSLOUME-UHFFFAOYSA-N 2 1 467.589 1.912 50 0 JDAAMP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020288533 555758053 /nfs/dbraw/zinc/75/80/53/555758053.db2.gz FZYDLALXAADWPS-DENIHFKCSA-N 2 1 457.644 1.790 50 0 JDAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937110 555989738 /nfs/dbraw/zinc/98/97/38/555989738.db2.gz RUNWBAXGLYPYJR-IBGZPJMESA-N 2 1 472.590 1.329 50 0 JDAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937110 555989740 /nfs/dbraw/zinc/98/97/40/555989740.db2.gz RUNWBAXGLYPYJR-IBGZPJMESA-N 2 1 472.590 1.329 50 0 JDAAMP C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023181153 556027567 /nfs/dbraw/zinc/02/75/67/556027567.db2.gz FZYDLALXAADWPS-KNQAVFIVSA-N 2 1 457.644 1.790 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000035401393 569690790 /nfs/dbraw/zinc/69/07/90/569690790.db2.gz LFSAGJQIAFNNSU-SFHVURJKSA-N 2 1 468.620 1.001 50 0 JDAAMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccc(F)c1 ZINC000035401602 569690943 /nfs/dbraw/zinc/69/09/43/569690943.db2.gz ZCLBSVHXKLJMNR-KDURUIRLSA-N 2 1 454.612 1.901 50 0 JDAAMP C[C@@H]1C[C@H](C)C[N@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)C1 ZINC000035401549 569690973 /nfs/dbraw/zinc/69/09/73/569690973.db2.gz AQAUWILMXHFTBH-KDURUIRLSA-N 2 1 454.612 1.616 50 0 JDAAMP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)c(C)c1 ZINC000230097318 570044881 /nfs/dbraw/zinc/04/48/81/570044881.db2.gz ONBYUAUYNWKVOD-OAQYLSRUSA-N 2 1 450.649 1.990 50 0 JDAAMP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000045945297 521190124 /nfs/dbraw/zinc/19/01/24/521190124.db2.gz WXVSQNALAQAMNH-FQEVSTJZSA-N 2 1 466.648 1.772 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974498 521653126 /nfs/dbraw/zinc/65/31/26/521653126.db2.gz QSWCFYSKWQQETA-KRWDZBQOSA-N 2 1 473.437 1.356 50 0 JDAAMP COc1ccc(CCC(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141065 523916780 /nfs/dbraw/zinc/91/67/80/523916780.db2.gz WXXWTSQFUWEBSL-NRFANRHFSA-N 2 1 480.675 1.566 50 0 JDAAMP COc1ccc(CCC(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141065 523916784 /nfs/dbraw/zinc/91/67/84/523916784.db2.gz WXXWTSQFUWEBSL-NRFANRHFSA-N 2 1 480.675 1.566 50 0 JDAAMP Cc1ccccc1OC[C@H](O)C[NH2+]CCN1CC[NH+](C[C@H](O)COc2ccccc2C)CC1 ZINC000022787727 525312050 /nfs/dbraw/zinc/31/20/50/525312050.db2.gz PZQWGNFRQTVRRH-RPWUZVMVSA-N 2 1 457.615 1.690 50 0 JDAAMP C[N@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813839 555829148 /nfs/dbraw/zinc/82/91/48/555829148.db2.gz GIGRPPDRESTRBJ-LJQANCHMSA-N 2 1 454.575 1.108 50 0 JDAAMP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813839 555829152 /nfs/dbraw/zinc/82/91/52/555829152.db2.gz GIGRPPDRESTRBJ-LJQANCHMSA-N 2 1 454.575 1.108 50 0 JDAAMP C[NH+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc4c(c2)OCCO4)CC3)C1 ZINC000011813839 555829158 /nfs/dbraw/zinc/82/91/58/555829158.db2.gz GIGRPPDRESTRBJ-LJQANCHMSA-N 2 1 454.575 1.108 50 0 JDAAMP COc1cc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc(OC)c1 ZINC000011970205 555873488 /nfs/dbraw/zinc/87/34/88/555873488.db2.gz QZBIOYRTZWLHHS-QGZVFWFLSA-N 2 1 456.591 1.873 50 0 JDAAMP COc1ccc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1OC ZINC000012036572 555889402 /nfs/dbraw/zinc/88/94/02/555889402.db2.gz WWRWXJIJHOKRLX-QGZVFWFLSA-N 2 1 456.591 1.873 50 0 JDAAMP COc1ccc(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)cc1OC ZINC000012036576 555889431 /nfs/dbraw/zinc/88/94/31/555889431.db2.gz WWRWXJIJHOKRLX-KRWDZBQOSA-N 2 1 456.591 1.873 50 0 JDAAMP Cc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CC[NH+](C)C)C3=O)CC2)[nH+]1 ZINC000012207964 555942278 /nfs/dbraw/zinc/94/22/78/555942278.db2.gz LLKHEQFRTHFBHN-AREMUKBSSA-N 2 1 481.572 1.826 50 0 JDAAMP COc1ccc(-c2noc(C[N@@H+]3CCC[C@@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937107 555989925 /nfs/dbraw/zinc/98/99/25/555989925.db2.gz RUNWBAXGLYPYJR-LJQANCHMSA-N 2 1 472.590 1.329 50 0 JDAAMP COc1ccc(-c2noc(C[N@H+]3CCC[C@@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937107 555989928 /nfs/dbraw/zinc/98/99/28/555989928.db2.gz RUNWBAXGLYPYJR-LJQANCHMSA-N 2 1 472.590 1.329 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(OC)ccc1OC ZINC000015862691 556035900 /nfs/dbraw/zinc/03/59/00/556035900.db2.gz RYALVKQIVMPHDD-SFHVURJKSA-N 2 1 468.620 1.001 50 0 JDAAMP COc1ccc(C[N@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1OC ZINC000023353902 556048460 /nfs/dbraw/zinc/04/84/60/556048460.db2.gz JCPPOKNKOYEQGD-DNVJHFABSA-N 2 1 474.646 1.685 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000035401412 569690824 /nfs/dbraw/zinc/69/08/24/569690824.db2.gz LEKSUGBLAZQURP-GOSISDBHSA-N 2 1 473.039 1.646 50 0 JDAAMP Cc1cc(C)c(S(=O)(=O)N(CC[N@@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000105856430 569853553 /nfs/dbraw/zinc/85/35/53/569853553.db2.gz ZVDUGWYNXKILAP-OAQYLSRUSA-N 2 1 450.649 1.909 50 0 JDAAMP Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)CCc3nnc4ccc(N5CC[NH+](C)CC5)nn43)C2)cc1 ZINC000020923604 195248850 /nfs/dbraw/zinc/24/88/50/195248850.db2.gz CQYVTKZODXZUGB-JOCHJYFZSA-N 2 1 476.629 1.755 50 0 JDAAMP Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)CCc3nnc4ccc(N5CC[NH+](C)CC5)nn43)C2)cc1 ZINC000020923604 195248852 /nfs/dbraw/zinc/24/88/52/195248852.db2.gz CQYVTKZODXZUGB-JOCHJYFZSA-N 2 1 476.629 1.755 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000021534306 195310638 /nfs/dbraw/zinc/31/06/38/195310638.db2.gz GRSGLTAYQDWEQD-OAQYLSRUSA-N 2 1 450.649 1.909 50 0 JDAAMP COC(=O)c1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)[C@@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000014878709 522016466 /nfs/dbraw/zinc/01/64/66/522016466.db2.gz DSPHGQPBJWJYIZ-HXUWFJFHSA-N 2 1 454.575 1.124 50 0 JDAAMP COC(=O)c1ccc(C[NH+]2CCc3nnc(CCNC(=O)[C@@H]4CCC[N@H+](C)C4)n3CC2)cc1 ZINC000014878709 522016475 /nfs/dbraw/zinc/01/64/75/522016475.db2.gz DSPHGQPBJWJYIZ-HXUWFJFHSA-N 2 1 454.575 1.124 50 0 JDAAMP COC(=O)c1ccc(C[NH+]2CCc3nnc(CCNC(=O)[C@@H]4CCC[N@@H+](C)C4)n3CC2)cc1 ZINC000014878709 522016487 /nfs/dbraw/zinc/01/64/87/522016487.db2.gz DSPHGQPBJWJYIZ-HXUWFJFHSA-N 2 1 454.575 1.124 50 0 JDAAMP COc1ccc(C(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141061 523612116 /nfs/dbraw/zinc/61/21/16/523612116.db2.gz NYRSSJXXCDEZCP-IBGZPJMESA-N 2 1 452.621 1.247 50 0 JDAAMP COc1ccc(C(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141061 523612125 /nfs/dbraw/zinc/61/21/25/523612125.db2.gz NYRSSJXXCDEZCP-IBGZPJMESA-N 2 1 452.621 1.247 50 0 JDAAMP COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)c1 ZINC000045945257 524872914 /nfs/dbraw/zinc/87/29/14/524872914.db2.gz BHOSWXSCDQGDEA-IBGZPJMESA-N 2 1 482.647 1.391 50 0 JDAAMP Cc1ccccc1OC[C@H](O)C[NH2+]CCN1CC[NH+](C[C@@H](O)COc2ccccc2C)CC1 ZINC000022787740 525312269 /nfs/dbraw/zinc/31/22/69/525312269.db2.gz PZQWGNFRQTVRRH-DNQXCXABSA-N 2 1 457.615 1.690 50 0 JDAAMP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000045945462 525328879 /nfs/dbraw/zinc/32/88/79/525328879.db2.gz VVIYOPPPDUWUDA-BGYRXZFFSA-N 2 1 450.649 1.786 50 0 JDAAMP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)c(C)c1 ZINC000045945275 525511373 /nfs/dbraw/zinc/51/13/73/525511373.db2.gz ONBYUAUYNWKVOD-NRFANRHFSA-N 2 1 450.649 1.990 50 0 JDAAMP O=C(c1cccc(Cl)c1)N(CCC[NH+]1CCCCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046141042 526758480 /nfs/dbraw/zinc/75/84/80/526758480.db2.gz ISQPPIHWHYSCFJ-UHFFFAOYSA-N 2 1 457.040 1.893 50 0 JDAAMP C[NH+]1CCN(c2ccc3nnc(CCC(=O)NCC4CC[NH+](Cc5ccc(F)cc5)CC4)n3n2)CC1 ZINC000009431039 555199739 /nfs/dbraw/zinc/19/97/39/555199739.db2.gz LTGASQSOFYDGCQ-UHFFFAOYSA-N 2 1 494.619 1.976 50 0 JDAAMP COc1ccc(OC)c(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)c1 ZINC000011880294 555848271 /nfs/dbraw/zinc/84/82/71/555848271.db2.gz WWPIOASORNZAEA-QGZVFWFLSA-N 2 1 456.591 1.873 50 0 JDAAMP Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)CCc3nnc4ccc(N5CC[NH+](C)CC5)nn43)C2)cc1 ZINC000020923597 195248985 /nfs/dbraw/zinc/24/89/85/195248985.db2.gz CQYVTKZODXZUGB-QFIPXVFZSA-N 2 1 476.629 1.755 50 0 JDAAMP Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)CCc3nnc4ccc(N5CC[NH+](C)CC5)nn43)C2)cc1 ZINC000020923597 195248988 /nfs/dbraw/zinc/24/89/88/195248988.db2.gz CQYVTKZODXZUGB-QFIPXVFZSA-N 2 1 476.629 1.755 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)c(C)cc1C ZINC000021534333 195310650 /nfs/dbraw/zinc/31/06/50/195310650.db2.gz DZHHXACJVZSUJN-NRFANRHFSA-N 2 1 450.649 1.909 50 0 JDAAMP CC(C)C[NH+]1CCO[C@H](CNC(=O)c2ccc(C(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694275 519730516 /nfs/dbraw/zinc/73/05/16/519730516.db2.gz AFZVDOCHYCRZHR-PSWAGMNNSA-N 2 1 474.646 1.860 50 0 JDAAMP CC(C)C[NH+]1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694275 519730517 /nfs/dbraw/zinc/73/05/17/519730517.db2.gz AFZVDOCHYCRZHR-PSWAGMNNSA-N 2 1 474.646 1.860 50 0 JDAAMP CC(C)C[NH+]1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@@H]3C[N@@H+](CC(C)C)CCO3)cc2)C1 ZINC000022694275 519730520 /nfs/dbraw/zinc/73/05/20/519730520.db2.gz AFZVDOCHYCRZHR-PSWAGMNNSA-N 2 1 474.646 1.860 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974496 521632497 /nfs/dbraw/zinc/63/24/97/521632497.db2.gz QSWCFYSKWQQETA-QGZVFWFLSA-N 2 1 473.437 1.356 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045974514 521653582 /nfs/dbraw/zinc/65/35/82/521653582.db2.gz PDERDZLDLLMRNM-KRWDZBQOSA-N 2 1 459.012 1.255 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045966809 521653799 /nfs/dbraw/zinc/65/37/99/521653799.db2.gz TYPXEBMTGDSAIM-IBGZPJMESA-N 2 1 462.591 1.461 50 0 JDAAMP COc1ccc(CCC(=O)N(CCC[NH+]2CCCCC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141044 523917473 /nfs/dbraw/zinc/91/74/73/523917473.db2.gz DGJLQCBCIQKGPV-UHFFFAOYSA-N 2 1 480.675 1.567 50 0 JDAAMP C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl ZINC000046141046 524107318 /nfs/dbraw/zinc/10/73/18/524107318.db2.gz GITZJHXWFBZXHB-GOSISDBHSA-N 2 1 457.040 1.892 50 0 JDAAMP C[C@@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1Cl ZINC000046141046 524107324 /nfs/dbraw/zinc/10/73/24/524107324.db2.gz GITZJHXWFBZXHB-GOSISDBHSA-N 2 1 457.040 1.892 50 0 JDAAMP C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1 ZINC000046141063 526249053 /nfs/dbraw/zinc/24/90/53/526249053.db2.gz IXJFGEXWQJDDDH-SFHVURJKSA-N 2 1 457.040 1.892 50 0 JDAAMP C[C@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1 ZINC000046141063 526249058 /nfs/dbraw/zinc/24/90/58/526249058.db2.gz IXJFGEXWQJDDDH-SFHVURJKSA-N 2 1 457.040 1.892 50 0 JDAAMP CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000020531861 555799788 /nfs/dbraw/zinc/79/97/88/555799788.db2.gz KNMAESJVJHFCKP-UHFFFAOYSA-N 2 1 460.619 1.697 50 0 biogenic JDAAMP CCOc1cc(C[N@@H+]2CCc3nnc([C@@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)ccc1O ZINC000011782871 555813617 /nfs/dbraw/zinc/81/36/17/555813617.db2.gz SJOKABSMBKOOLB-QGZVFWFLSA-N 2 1 456.591 1.960 50 0 JDAAMP COc1ccc(C[N@@H+]2C[C@@H](C[NH+]3CCCC3)C[C@@H](C(=O)NCCN3CCNC3=O)C2)cc1OC ZINC000014535193 555823947 /nfs/dbraw/zinc/82/39/47/555823947.db2.gz IRAAIVJEGYTUQS-NHCUHLMSSA-N 2 1 473.618 1.379 50 0 JDAAMP COc1ccc(C[N@H+]2C[C@@H](C[NH+]3CCCC3)C[C@@H](C(=O)NCCN3CCNC3=O)C2)cc1OC ZINC000014535193 555823950 /nfs/dbraw/zinc/82/39/50/555823950.db2.gz IRAAIVJEGYTUQS-NHCUHLMSSA-N 2 1 473.618 1.379 50 0 JDAAMP COc1ccc(OC)c(C[N@@H+]2CCc3nnc([C@H](C)NC(=O)C4CC[NH+](C)CC4)n3CC2)c1 ZINC000011880295 555848255 /nfs/dbraw/zinc/84/82/55/555848255.db2.gz WWPIOASORNZAEA-KRWDZBQOSA-N 2 1 456.591 1.873 50 0 JDAAMP COc1ccc(C[N@H+]2C[C@@H](CN3CC[NH+](C)CC3)C[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1OC ZINC000023353899 556048543 /nfs/dbraw/zinc/04/85/43/556048543.db2.gz JCPPOKNKOYEQGD-ZLNRFVROSA-N 2 1 474.646 1.685 50 0 JDAAMP C[C@@H]1CCCC[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035401463 569690835 /nfs/dbraw/zinc/69/08/35/569690835.db2.gz LSDXHEBWBNFYQO-QGZVFWFLSA-N 2 1 458.575 1.652 50 0 JDAAMP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc(OC)c1OC ZINC000035422047 569692543 /nfs/dbraw/zinc/69/25/43/569692543.db2.gz JNOVCAGGZQSRGG-IBGZPJMESA-N 2 1 476.618 1.851 50 0 JDAAMP COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@H](O)CN1CCOCC1 ZINC000036313510 569760792 /nfs/dbraw/zinc/76/07/92/569760792.db2.gz NYMYWJFLOIOZLS-HSZRJFAPSA-N 2 1 487.645 1.625 50 0 JDAAMP COCCC[N@H+](Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@H](O)CN1CCOCC1 ZINC000036313510 569760793 /nfs/dbraw/zinc/76/07/93/569760793.db2.gz NYMYWJFLOIOZLS-HSZRJFAPSA-N 2 1 487.645 1.625 50 0 JDAAMP C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@H](O)CN1CCOCC1 ZINC000036313516 569760816 /nfs/dbraw/zinc/76/08/16/569760816.db2.gz XPTGGFKWUFMEAF-HSZRJFAPSA-N 2 1 486.661 1.150 50 0 JDAAMP CC(C)C[NH+]1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3C[N@@H+](CC(C)C)CCO3)cc2)C1 ZINC000105139162 569852733 /nfs/dbraw/zinc/85/27/33/569852733.db2.gz AFZVDOCHYCRZHR-ZEQRLZLVSA-N 2 1 474.646 1.860 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045974512 521632900 /nfs/dbraw/zinc/63/29/00/521632900.db2.gz PDERDZLDLLMRNM-QGZVFWFLSA-N 2 1 459.012 1.255 50 0 JDAAMP CC[N@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974516 521633712 /nfs/dbraw/zinc/63/37/12/521633712.db2.gz WDINELULRMPZKN-OAQYLSRUSA-N 2 1 450.649 1.792 50 0 JDAAMP CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140969 521653440 /nfs/dbraw/zinc/65/34/40/521653440.db2.gz IMTATSDEPGLPDU-NRFANRHFSA-N 2 1 466.648 1.176 50 0 JDAAMP CC[N@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140969 521653443 /nfs/dbraw/zinc/65/34/43/521653443.db2.gz IMTATSDEPGLPDU-NRFANRHFSA-N 2 1 466.648 1.176 50 0 JDAAMP COC(=O)c1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)[C@H]4CCC[NH+](C)C4)n3CC2)cc1 ZINC000014878710 522016176 /nfs/dbraw/zinc/01/61/76/522016176.db2.gz DSPHGQPBJWJYIZ-FQEVSTJZSA-N 2 1 454.575 1.124 50 0 JDAAMP COC(=O)c1ccc(C[NH+]2CCc3nnc(CCNC(=O)[C@H]4CCC[N@H+](C)C4)n3CC2)cc1 ZINC000014878710 522016187 /nfs/dbraw/zinc/01/61/87/522016187.db2.gz DSPHGQPBJWJYIZ-FQEVSTJZSA-N 2 1 454.575 1.124 50 0 JDAAMP COC(=O)c1ccc(C[NH+]2CCc3nnc(CCNC(=O)[C@H]4CCC[N@@H+](C)C4)n3CC2)cc1 ZINC000014878710 522016196 /nfs/dbraw/zinc/01/61/96/522016196.db2.gz DSPHGQPBJWJYIZ-FQEVSTJZSA-N 2 1 454.575 1.124 50 0 JDAAMP COc1ccc(C(=O)N(CCC[NH+]2CCCCC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141041 523612255 /nfs/dbraw/zinc/61/22/55/523612255.db2.gz KFFBVEVYLGYNCR-UHFFFAOYSA-N 2 1 452.621 1.248 50 0 JDAAMP CCc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000045945293 524010622 /nfs/dbraw/zinc/01/06/22/524010622.db2.gz IAVXNLWUYUKFBV-FQEVSTJZSA-N 2 1 450.649 1.936 50 0 JDAAMP C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1 ZINC000046141062 524108666 /nfs/dbraw/zinc/10/86/66/524108666.db2.gz IXJFGEXWQJDDDH-GOSISDBHSA-N 2 1 457.040 1.892 50 0 JDAAMP C[C@@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1 ZINC000046141062 524108674 /nfs/dbraw/zinc/10/86/74/524108674.db2.gz IXJFGEXWQJDDDH-GOSISDBHSA-N 2 1 457.040 1.892 50 0 JDAAMP O=C(c1ccc(Br)cc1)N(CC[NH+]1CCCCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046141071 526661262 /nfs/dbraw/zinc/66/12/62/526661262.db2.gz YYRPVWQSJXTHJW-UHFFFAOYSA-N 2 1 487.464 1.612 50 0 JDAAMP C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020288536 555758023 /nfs/dbraw/zinc/75/80/23/555758023.db2.gz FZYDLALXAADWPS-SIKLNZKXSA-N 2 1 457.644 1.790 50 0 JDAAMP COc1cc(OC)c(OC)cc1C[N@@H+]1CCc2nnc([C@@H](C)NC(=O)C3CC[NH+](C)CC3)n2CC1 ZINC000012195248 555941317 /nfs/dbraw/zinc/94/13/17/555941317.db2.gz LTQKUESUQVLXFF-QGZVFWFLSA-N 2 1 486.617 1.881 50 0 JDAAMP Cc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(CC[NH+](C)C)C3=O)CC2)[nH+]1 ZINC000012207957 555942302 /nfs/dbraw/zinc/94/23/02/555942302.db2.gz LLKHEQFRTHFBHN-SANMLTNESA-N 2 1 481.572 1.826 50 0 JDAAMP Cc1ccccc1OC[C@H](O)C[NH+]1CCN(CC[NH2+]C[C@H](O)COc2ccccc2C)CC1 ZINC000022924121 555976680 /nfs/dbraw/zinc/97/66/80/555976680.db2.gz PZQWGNFRQTVRRH-BJKOFHAPSA-N 2 1 457.615 1.690 50 0 JDAAMP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc(OC)c1OC ZINC000035422046 569692608 /nfs/dbraw/zinc/69/26/08/569692608.db2.gz JNOVCAGGZQSRGG-LJQANCHMSA-N 2 1 476.618 1.851 50 0 JDAAMP C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C[C@@H](O)CN1CCOCC1 ZINC000036313517 569760756 /nfs/dbraw/zinc/76/07/56/569760756.db2.gz XPTGGFKWUFMEAF-QHCPKHFHSA-N 2 1 486.661 1.150 50 0 JDAAMP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000245238134 570057394 /nfs/dbraw/zinc/05/73/94/570057394.db2.gz WXVSQNALAQAMNH-HXUWFJFHSA-N 2 1 466.648 1.772 50 0 JDAAMP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCN2CCOCC2)CC1 ZINC000299797589 570177366 /nfs/dbraw/zinc/17/73/66/570177366.db2.gz OFRPGKTUWNRDOC-LOSJGSFVSA-N 2 1 457.663 1.353 50 0 JDAAMP