smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514299827 1071090712 /nfs/dbraw/zinc/09/07/12/1071090712.db2.gz JGHIPSNHCGQIMC-XMSQKQJNSA-N 1 2 542.105 5.160 20 0 KKADLO COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000514291364 1071094151 /nfs/dbraw/zinc/09/41/51/1071094151.db2.gz DPUUWAPJJXAXCT-OAHLLOKOSA-N 1 2 558.026 5.318 20 0 KKADLO CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c(C(F)(F)F)c1 ZINC000514301979 1071095782 /nfs/dbraw/zinc/09/57/82/1071095782.db2.gz KCHOQKOLOIRGOL-QGZVFWFLSA-N 1 2 546.619 5.522 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1Cl ZINC000514381462 1071102499 /nfs/dbraw/zinc/10/24/99/1071102499.db2.gz GCTUQDVHKTUSHC-NRFANRHFSA-N 1 2 581.211 7.518 20 0 KKADLO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 ZINC000519501053 1071122849 /nfs/dbraw/zinc/12/28/49/1071122849.db2.gz CYMBVMHHZLNNKD-UHFFFAOYSA-N 1 2 500.002 5.386 20 0 KKADLO Cc1ccc2c(Cl)nnc(NC(=N)CC(=O)OC3C[NH+](C(c4ccccc4)c4ccccc4)C3)c2c1 ZINC001168270580 1071157289 /nfs/dbraw/zinc/15/72/89/1071157289.db2.gz LIALWPLFURARRS-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO Cc1ccc(-n2ncc(C(=O)Nc3nc4ccccc4n3CCCn3cc[nH+]c3)c2C2CC2)cc1Cl ZINC000485280916 1071167612 /nfs/dbraw/zinc/16/76/12/1071167612.db2.gz DDFIAHWCHGXBKQ-UHFFFAOYSA-N 1 2 500.006 5.600 20 0 KKADLO Cc1nc2cc(Cl)ccc2c(NC(=N)CC(=O)OC2C[NH+](C(c3ccccc3)c3ccccc3)C2)n1 ZINC001157488868 1072912977 /nfs/dbraw/zinc/91/29/77/1072912977.db2.gz UDVYBIZXCRFDJP-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1)c1ccc(C)cc1C ZINC000514293250 1071086705 /nfs/dbraw/zinc/08/67/05/1071086705.db2.gz SRQBNGZGEKQQSL-UHFFFAOYSA-N 1 2 598.745 6.905 20 0 KKADLO CCCCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1[C@@H](CC)[NH+](C)C ZINC000514292525 1071086989 /nfs/dbraw/zinc/08/69/89/1071086989.db2.gz LJUVDGSYEKROJL-OAHLLOKOSA-N 1 2 612.230 6.109 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514301039 1071091215 /nfs/dbraw/zinc/09/12/15/1071091215.db2.gz WQFMXPIVBLFAMP-GOSISDBHSA-N 1 2 507.582 5.090 20 0 KKADLO CC[C@@H](c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375849 1071099240 /nfs/dbraw/zinc/09/92/40/1071099240.db2.gz WRFGBOQBLORXAW-BJKOFHAPSA-N 1 2 576.689 5.114 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514385998 1071105955 /nfs/dbraw/zinc/10/59/55/1071105955.db2.gz AKFCEGWOZDRUGD-KRWDZBQOSA-N 1 2 541.146 5.651 20 0 KKADLO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 ZINC000521060156 1071127531 /nfs/dbraw/zinc/12/75/31/1071127531.db2.gz WQUIEOOJXGRKOI-UHFFFAOYSA-N 1 2 500.002 5.386 20 0 KKADLO C[C@H](C(=O)OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000072284146 1069682724 /nfs/dbraw/zinc/68/27/24/1069682724.db2.gz NEBBBTQIVQBKPT-WJVKJDHCSA-N 1 2 611.182 6.642 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cs1)c1cccc(C)c1C ZINC000514375203 1071096686 /nfs/dbraw/zinc/09/66/86/1071096686.db2.gz MCPBMUNSNCDBLZ-UHFFFAOYSA-N 1 2 532.739 5.972 20 0 KKADLO CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)nnc1[C@H](CC)[NH+](C)C ZINC000514374453 1071098477 /nfs/dbraw/zinc/09/84/77/1071098477.db2.gz BWRZEQWRKLHKCO-CUBQBAPOSA-N 1 2 551.757 5.375 20 0 KKADLO CC[C@@H](c1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375767 1071099552 /nfs/dbraw/zinc/09/95/52/1071099552.db2.gz VPKZYZPBNLDJLO-QHCPKHFHSA-N 1 2 514.765 5.162 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1)c1cccc(C)c1C ZINC000514375431 1071100173 /nfs/dbraw/zinc/10/01/73/1071100173.db2.gz PYYLHGWOMGDVHY-UHFFFAOYSA-N 1 2 598.745 6.905 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514405636 1071119289 /nfs/dbraw/zinc/11/92/89/1071119289.db2.gz ZKWSRVYQRKMXCR-HXUWFJFHSA-N 1 2 578.142 5.801 20 0 KKADLO C[C@H](C(=O)N1Cc2c[nH+]cn2C[C@@H](COc2cccnc2)C1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 ZINC001182884758 1071299131 /nfs/dbraw/zinc/29/91/31/1071299131.db2.gz SVLABELEEXHIGW-OALUTQOASA-N 1 2 500.002 5.407 20 0 KKADLO C[C@@H](C(=O)OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000072284151 1069682792 /nfs/dbraw/zinc/68/27/92/1069682792.db2.gz NEBBBTQIVQBKPT-CVYDZTKKSA-N 1 2 611.182 6.642 20 0 KKADLO C[C@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514294004 1071088772 /nfs/dbraw/zinc/08/87/72/1071088772.db2.gz VQCYDJQYUDZSJS-CYBMUJFWSA-N 1 2 501.081 5.425 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1C ZINC000514294232 1071088795 /nfs/dbraw/zinc/08/87/95/1071088795.db2.gz ZMPYEASMBFXSBW-UHFFFAOYSA-N 1 2 532.739 6.222 20 0 KKADLO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291509 1071093938 /nfs/dbraw/zinc/09/39/38/1071093938.db2.gz FVQYULQNSQBJLX-PXDATVDWSA-N 1 2 593.823 5.327 20 0 KKADLO CCCCn1c(SCC(=O)N(Cc2ccccc2)c2nc(C)c(C(=O)OCC)s2)nnc1[C@H](CC)[NH+](C)C ZINC000514291344 1071094043 /nfs/dbraw/zinc/09/40/43/1071094043.db2.gz DKLLKANLNYZTCV-NRFANRHFSA-N 1 2 558.774 5.358 20 0 KKADLO CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)nnc1[C@@H](CC)[NH+](C)C ZINC000514374456 1071098103 /nfs/dbraw/zinc/09/81/03/1071098103.db2.gz BWRZEQWRKLHKCO-UFHPHHKVSA-N 1 2 551.757 5.375 20 0 KKADLO C[C@H](NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1ccc(Cl)cc1Cl ZINC000514375633 1071100033 /nfs/dbraw/zinc/10/00/33/1071100033.db2.gz UCSVCBINLMQLMF-KRWDZBQOSA-N 1 2 504.487 5.199 20 0 KKADLO COc1cc(-c2nnc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccccc3)o2)cc(OC)c1OC ZINC000514381470 1071102703 /nfs/dbraw/zinc/10/27/03/1071102703.db2.gz GLZKWLRNRIYQBE-GOSISDBHSA-N 1 2 536.658 5.182 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514386004 1071105723 /nfs/dbraw/zinc/10/57/23/1071105723.db2.gz AKFCEGWOZDRUGD-QGZVFWFLSA-N 1 2 541.146 5.651 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514405635 1071119355 /nfs/dbraw/zinc/11/93/55/1071119355.db2.gz ZKWSRVYQRKMXCR-FQEVSTJZSA-N 1 2 578.142 5.801 20 0 KKADLO C[C@H](C(=O)N1Cc2c[nH+]cn2C[C@H](COc2cccnc2)C1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 ZINC001182884759 1071299076 /nfs/dbraw/zinc/29/90/76/1071299076.db2.gz SVLABELEEXHIGW-RBUKOAKNSA-N 1 2 500.002 5.407 20 0 KKADLO Cc1cccc2c(Cl)nnc(NC(=N)CC(=O)OC3C[NH+](C(c4ccccc4)c4ccccc4)C3)c12 ZINC001157488393 1072912793 /nfs/dbraw/zinc/91/27/93/1072912793.db2.gz GKUMJIYSFUMJKZ-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO Cc1ccccc1NC(=O)Cc1nc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1 ZINC000514302182 1071095991 /nfs/dbraw/zinc/09/59/91/1071095991.db2.gz LYNBMCFXIIFGQF-OAQYLSRUSA-N 1 2 532.739 6.053 20 0 KKADLO O=c1[nH]c(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc2sc3c(c21)CCC3 ZINC000514374448 1071098174 /nfs/dbraw/zinc/09/81/74/1071098174.db2.gz COASMHBHNJQKKK-UHFFFAOYSA-N 1 2 544.653 5.346 20 0 KKADLO CC[C@@H](c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375914 1071098926 /nfs/dbraw/zinc/09/89/26/1071098926.db2.gz WRFGBOQBLORXAW-ZEQRLZLVSA-N 1 2 576.689 5.114 20 0 KKADLO C[C@@H](NC(=O)CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1ccc(Cl)cc1Cl ZINC000514375635 1071100142 /nfs/dbraw/zinc/10/01/42/1071100142.db2.gz UCSVCBINLMQLMF-QGZVFWFLSA-N 1 2 504.487 5.199 20 0 KKADLO N#Cc1cccc([C@H](C(=O)NCC(c2ccccc2)c2ccccc2)N(CCc2c[nH]c[nH+]2)C(=O)c2ccccc2C(=O)c2ccccc2)c1 ZINC000067973823 1069681528 /nfs/dbraw/zinc/68/15/28/1069681528.db2.gz PFIICGPZOOCILL-LDLOPFEMSA-N 1 2 657.774 6.887 20 0 KKADLO N#Cc1cccc([C@H](C(=O)NCC(c2ccccc2)c2ccccc2)N(CCc2c[nH+]c[nH]2)C(=O)c2ccccc2C(=O)c2ccccc2)c1 ZINC000067973823 1069681530 /nfs/dbraw/zinc/68/15/30/1069681530.db2.gz PFIICGPZOOCILL-LDLOPFEMSA-N 1 2 657.774 6.887 20 0 KKADLO CC[C@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291865 1071092531 /nfs/dbraw/zinc/09/25/31/1071092531.db2.gz HVOWTLCUZHDUGE-HSZRJFAPSA-N 1 2 575.204 5.158 20 0 KKADLO COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000514291361 1071093900 /nfs/dbraw/zinc/09/39/00/1071093900.db2.gz DPUUWAPJJXAXCT-HNNXBMFYSA-N 1 2 558.026 5.318 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1)c1c(C)cc(C)cc1Cl ZINC000514381463 1071102670 /nfs/dbraw/zinc/10/26/70/1071102670.db2.gz GCTUQDVHKTUSHC-OAQYLSRUSA-N 1 2 581.211 7.518 20 0 KKADLO O=C(NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000509519374 1071313558 /nfs/dbraw/zinc/31/35/58/1071313558.db2.gz JRZBBXQIHOUZFW-UHFFFAOYSA-N 1 2 500.002 5.700 20 0 KKADLO Cc1cccc2nc(Cl)nc(NC(=N)CC(=O)OC3C[NH+](C(c4ccccc4)c4ccccc4)C3)c12 ZINC001157488875 1072913005 /nfs/dbraw/zinc/91/30/05/1072913005.db2.gz URIKYVORMKPYDX-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO Cc1cccc2c(NC(=N)CC(=O)OC3C[NH+](C(c4ccccc4)c4ccccc4)C3)nc(Cl)nc12 ZINC001157488607 1072913068 /nfs/dbraw/zinc/91/30/68/1072913068.db2.gz LEDVJWVAVVDPMG-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO O=C(NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 ZINC000509541710 1071084928 /nfs/dbraw/zinc/08/49/28/1071084928.db2.gz LPBTWJROFCWMPE-UHFFFAOYSA-N 1 2 500.002 5.466 20 0 KKADLO C[C@@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514294011 1071088975 /nfs/dbraw/zinc/08/89/75/1071088975.db2.gz VQCYDJQYUDZSJS-ZDUSSCGKSA-N 1 2 501.081 5.425 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295971 1071089262 /nfs/dbraw/zinc/08/92/62/1071089262.db2.gz DHJQZLGJEKOQSQ-XUZZJYLKSA-N 1 2 533.698 5.041 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514299825 1071090510 /nfs/dbraw/zinc/09/05/10/1071090510.db2.gz JGHIPSNHCGQIMC-PGRDOPGGSA-N 1 2 542.105 5.160 20 0 KKADLO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291514 1071094094 /nfs/dbraw/zinc/09/40/94/1071094094.db2.gz FVQYULQNSQBJLX-SQJMNOBHSA-N 1 2 593.823 5.327 20 0 KKADLO CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)nnc1[C@@H](CC)[NH+](C)C ZINC000514374457 1071098429 /nfs/dbraw/zinc/09/84/29/1071098429.db2.gz BWRZEQWRKLHKCO-YWEHKCAJSA-N 1 2 551.757 5.375 20 0 KKADLO COc1cc(-c2nnc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccccc3)o2)cc(OC)c1OC ZINC000514381471 1071102468 /nfs/dbraw/zinc/10/24/68/1071102468.db2.gz GLZKWLRNRIYQBE-SFHVURJKSA-N 1 2 536.658 5.182 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514386526 1071106577 /nfs/dbraw/zinc/10/65/77/1071106577.db2.gz RDZUXVUNXNEBNJ-QGZVFWFLSA-N 1 2 524.691 5.137 20 0 KKADLO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2cccs2)o1 ZINC000514401229 1071109025 /nfs/dbraw/zinc/10/90/25/1071109025.db2.gz PXWZHIUECKEFTC-OAHLLOKOSA-N 1 2 518.615 5.819 20 0 KKADLO Cc1ccc2c(c1)nc(Cl)nc2NC(=N)CC(=O)OC1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC001157488588 1072912856 /nfs/dbraw/zinc/91/28/56/1072912856.db2.gz KLQOTCGHWNHYJO-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO C[C@H](C(=O)OCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000072284154 1069682652 /nfs/dbraw/zinc/68/26/52/1069682652.db2.gz NEBBBTQIVQBKPT-JADSYQMUSA-N 1 2 611.182 6.642 20 0 KKADLO CCCCn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1[C@H](CC)[NH+](C)C ZINC000514292520 1071087258 /nfs/dbraw/zinc/08/72/58/1071087258.db2.gz LJUVDGSYEKROJL-HNNXBMFYSA-N 1 2 612.230 6.109 20 0 KKADLO COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cc1OC ZINC000514290797 1071092485 /nfs/dbraw/zinc/09/24/85/1071092485.db2.gz BZLJFVWVXHGCJP-RUZDIDTESA-N 1 2 602.786 5.471 20 0 KKADLO CCCCn1c(SCC(=O)N(Cc2ccccc2)c2nc(C)c(C(=O)OCC)s2)nnc1[C@@H](CC)[NH+](C)C ZINC000514291349 1071094020 /nfs/dbraw/zinc/09/40/20/1071094020.db2.gz DKLLKANLNYZTCV-OAQYLSRUSA-N 1 2 558.774 5.358 20 0 KKADLO CCCCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)nnc1[C@H](CC)[NH+](C)C ZINC000514374455 1071098240 /nfs/dbraw/zinc/09/82/40/1071098240.db2.gz BWRZEQWRKLHKCO-RBJSKKJNSA-N 1 2 551.757 5.375 20 0 KKADLO COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000514401751 1071109914 /nfs/dbraw/zinc/10/99/14/1071109914.db2.gz CYAVJOZPQSPCLN-SFHVURJKSA-N 1 2 549.619 5.026 20 0 KKADLO CCN(CC)C(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(C[NH+]3CCCC3)n2-c2ccc(Cl)cc2)c1 ZINC000514395722 1071117749 /nfs/dbraw/zinc/11/77/49/1071117749.db2.gz RHGURJWRUITNDY-LJQANCHMSA-N 1 2 541.121 5.118 20 0 KKADLO C[C@@H](C(=O)N1Cc2c[nH+]cn2C[C@H](COc2cccnc2)C1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 ZINC001182884762 1071299102 /nfs/dbraw/zinc/29/91/02/1071299102.db2.gz SVLABELEEXHIGW-RTBURBONSA-N 1 2 500.002 5.407 20 0 KKADLO C[C@@H](C(=O)OCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1 ZINC000072284159 1069682672 /nfs/dbraw/zinc/68/26/72/1069682672.db2.gz NEBBBTQIVQBKPT-GUZYMRFCSA-N 1 2 611.182 6.642 20 0 KKADLO O=C(NCc1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1)Nc1ccc(N2CCCC2=O)c(Cl)c1 ZINC000729033736 1071083668 /nfs/dbraw/zinc/08/36/68/1071083668.db2.gz QEGQUDOXMSUQIG-UHFFFAOYSA-N 1 2 500.002 5.700 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514301040 1071091354 /nfs/dbraw/zinc/09/13/54/1071091354.db2.gz WQFMXPIVBLFAMP-SFHVURJKSA-N 1 2 507.582 5.090 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295970 1071089458 /nfs/dbraw/zinc/08/94/58/1071089458.db2.gz DHJQZLGJEKOQSQ-URXFXBBRSA-N 1 2 533.698 5.041 20 0 KKADLO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291502 1071093175 /nfs/dbraw/zinc/09/31/75/1071093175.db2.gz FVQYULQNSQBJLX-BWKNWUBXSA-N 1 2 593.823 5.327 20 0 KKADLO Cc1cc(C)cc(N(C(=O)C[NH+]2CCC(C(=O)N(C)C)CC2)c2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000514393007 1071114273 /nfs/dbraw/zinc/11/42/73/1071114273.db2.gz KGBFOYIFYISMIY-UHFFFAOYSA-N 1 2 555.542 5.654 20 0 KKADLO COc1ccc(-c2nnc(C[N@H+](C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)o2)cc1 ZINC000684568083 1069815509 /nfs/dbraw/zinc/81/55/09/1069815509.db2.gz DBXZGEYGJOSPTA-UHFFFAOYSA-N 1 2 500.002 5.942 20 0 KKADLO COc1ccc(-c2nnc(C[N@@H+](C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)o2)cc1 ZINC000684568083 1069815536 /nfs/dbraw/zinc/81/55/36/1069815536.db2.gz DBXZGEYGJOSPTA-UHFFFAOYSA-N 1 2 500.002 5.942 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295969 1071088819 /nfs/dbraw/zinc/08/88/19/1071088819.db2.gz DHJQZLGJEKOQSQ-QPPBQGQZSA-N 1 2 533.698 5.041 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514295972 1071089351 /nfs/dbraw/zinc/08/93/51/1071089351.db2.gz DHJQZLGJEKOQSQ-ZJSXRUAMSA-N 1 2 533.698 5.041 20 0 KKADLO COc1cc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)c(OC)cc1Cl ZINC000514405241 1071117241 /nfs/dbraw/zinc/11/72/41/1071117241.db2.gz SUPSOQPKDVKUGQ-UHFFFAOYSA-N 1 2 568.046 5.256 20 0 KKADLO Cc1ccc2nc(Cl)nc(NC(=N)CC(=O)OC3C[NH+](C(c4ccccc4)c4ccccc4)C3)c2c1 ZINC001168269930 1071157201 /nfs/dbraw/zinc/15/72/01/1071157201.db2.gz DQRGLWKSMJPMII-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO C[C@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514299824 1071090602 /nfs/dbraw/zinc/09/06/02/1071090602.db2.gz JGHIPSNHCGQIMC-GCJKJVERSA-N 1 2 542.105 5.160 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000514299823 1071090655 /nfs/dbraw/zinc/09/06/55/1071090655.db2.gz JGHIPSNHCGQIMC-AVRDEDQJSA-N 1 2 542.105 5.160 20 0 KKADLO CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c(C(F)(F)F)c1 ZINC000514301976 1071096048 /nfs/dbraw/zinc/09/60/48/1071096048.db2.gz KCHOQKOLOIRGOL-KRWDZBQOSA-N 1 2 546.619 5.522 20 0 KKADLO CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291871 1071093499 /nfs/dbraw/zinc/09/34/99/1071093499.db2.gz HVOWTLCUZHDUGE-QHCPKHFHSA-N 1 2 575.204 5.158 20 0 KKADLO COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1 ZINC000514401750 1071109737 /nfs/dbraw/zinc/10/97/37/1071109737.db2.gz CYAVJOZPQSPCLN-GOSISDBHSA-N 1 2 549.619 5.026 20 0 KKADLO C[C@@H](C(=O)N1Cc2c[nH+]cn2C[C@@H](COc2cccnc2)C1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 ZINC001182884757 1071299094 /nfs/dbraw/zinc/29/90/94/1071299094.db2.gz SVLABELEEXHIGW-MOPGFXCFSA-N 1 2 500.002 5.407 20 0 KKADLO CC[C@H](c1nnc(S[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375853 1071099079 /nfs/dbraw/zinc/09/90/79/1071099079.db2.gz WRFGBOQBLORXAW-DNQXCXABSA-N 1 2 576.689 5.114 20 0 KKADLO C[C@@H](c1nnc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000514386525 1071106654 /nfs/dbraw/zinc/10/66/54/1071106654.db2.gz RDZUXVUNXNEBNJ-KRWDZBQOSA-N 1 2 524.691 5.137 20 0 KKADLO CCN(CC)C(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(C[NH+]3CCCC3)n2-c2ccc(Cl)cc2)c1 ZINC000514395721 1071117822 /nfs/dbraw/zinc/11/78/22/1071117822.db2.gz RHGURJWRUITNDY-IBGZPJMESA-N 1 2 541.121 5.118 20 0 KKADLO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000514392502 1071114772 /nfs/dbraw/zinc/11/47/72/1071114772.db2.gz WXKUEYQBEMLFRF-MRXNPFEDSA-N 1 2 524.012 5.714 20 0 KKADLO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000514392500 1071115022 /nfs/dbraw/zinc/11/50/22/1071115022.db2.gz WXKUEYQBEMLFRF-INIZCTEOSA-N 1 2 524.012 5.714 20 0 KKADLO COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(OC(F)F)cc2)cs1 ZINC000514292354 1071086517 /nfs/dbraw/zinc/08/65/17/1071086517.db2.gz MJSFGJCTWMIXBV-UHFFFAOYSA-N 1 2 600.717 6.297 20 0 KKADLO Cc1sc2nc(CS[C@H](C)C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)[nH]c(=O)c2c1C ZINC000514293206 1071086623 /nfs/dbraw/zinc/08/66/23/1071086623.db2.gz SIHHTRIAGDMGEN-MRXNPFEDSA-N 1 2 525.725 5.289 20 0 KKADLO Cc1sc2nc(CS[C@H](C)C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)[nH]c(=O)c2c1C ZINC000514293206 1071086634 /nfs/dbraw/zinc/08/66/34/1071086634.db2.gz SIHHTRIAGDMGEN-MRXNPFEDSA-N 1 2 525.725 5.289 20 0 KKADLO CCc1cccc(C)c1NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000514291250 1071091933 /nfs/dbraw/zinc/09/19/33/1071091933.db2.gz DFMRIGMPKYNJCM-UHFFFAOYSA-N 1 2 515.630 5.456 20 0 KKADLO CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1[C@H](CC)[NH+](C)C ZINC000514291959 1071092637 /nfs/dbraw/zinc/09/26/37/1071092637.db2.gz IYNPGPWWVJCIKM-QFIPXVFZSA-N 1 2 571.213 5.040 20 0 KKADLO Cc1ccccc1NC(=O)Cc1nc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1 ZINC000514302181 1071095872 /nfs/dbraw/zinc/09/58/72/1071095872.db2.gz LYNBMCFXIIFGQF-NRFANRHFSA-N 1 2 532.739 6.053 20 0 KKADLO Cc1sc2nc(CS[C@@H](C)C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)[nH]c(=O)c2c1C ZINC000514293205 1071086449 /nfs/dbraw/zinc/08/64/49/1071086449.db2.gz SIHHTRIAGDMGEN-INIZCTEOSA-N 1 2 525.725 5.289 20 0 KKADLO Cc1sc2nc(CS[C@@H](C)C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)[nH]c(=O)c2c1C ZINC000514293205 1071086470 /nfs/dbraw/zinc/08/64/70/1071086470.db2.gz SIHHTRIAGDMGEN-INIZCTEOSA-N 1 2 525.725 5.289 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1)c1cccc(C(F)(F)F)c1 ZINC000514295661 1071089404 /nfs/dbraw/zinc/08/94/04/1071089404.db2.gz CTEAVRZEPWVDAZ-LJQANCHMSA-N 1 2 586.709 7.266 20 0 KKADLO CC(=O)N(c1nc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)cs1)c1cccc(C(F)(F)F)c1 ZINC000514295654 1071089473 /nfs/dbraw/zinc/08/94/73/1071089473.db2.gz CTEAVRZEPWVDAZ-IBGZPJMESA-N 1 2 586.709 7.266 20 0 KKADLO COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)cc1OC ZINC000514290805 1071092697 /nfs/dbraw/zinc/09/26/97/1071092697.db2.gz BZLJFVWVXHGCJP-VWLOTQADSA-N 1 2 602.786 5.471 20 0 KKADLO CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1[C@@H](CC)[NH+](C)C ZINC000514291956 1071092787 /nfs/dbraw/zinc/09/27/87/1071092787.db2.gz IYNPGPWWVJCIKM-JOCHJYFZSA-N 1 2 571.213 5.040 20 0 KKADLO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291506 1071094190 /nfs/dbraw/zinc/09/41/90/1071094190.db2.gz FVQYULQNSQBJLX-OFVILXPXSA-N 1 2 593.823 5.327 20 0 KKADLO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1)c1nnc(-c2cccs2)o1 ZINC000514401228 1071108805 /nfs/dbraw/zinc/10/88/05/1071108805.db2.gz PXWZHIUECKEFTC-HNNXBMFYSA-N 1 2 518.615 5.819 20 0 KKADLO Cc1nc2ccc(Cl)cc2c(NC(=N)CC(=O)OC2C[NH+](C(c3ccccc3)c3ccccc3)C2)n1 ZINC001168269844 1071156538 /nfs/dbraw/zinc/15/65/38/1071156538.db2.gz CNLPEIMQGQBOEC-UHFFFAOYSA-N 1 2 500.002 5.388 20 0 KKADLO CC[C@H](c1nnc(S[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375854 1071099002 /nfs/dbraw/zinc/09/90/02/1071099002.db2.gz WRFGBOQBLORXAW-RPWUZVMVSA-N 1 2 576.689 5.114 20 0 KKADLO CC[C@H](c1nnc(SCc2cnc(-c3ccc(C(C)C)cc3)s2)n1CCN1CCOCC1)[NH+](C)C ZINC000514375760 1071099491 /nfs/dbraw/zinc/09/94/91/1071099491.db2.gz VPKZYZPBNLDJLO-HSZRJFAPSA-N 1 2 514.765 5.162 20 0 KKADLO COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1OC ZINC000514379345 1071101697 /nfs/dbraw/zinc/10/16/97/1071101697.db2.gz QTWLMXMWYZVEFD-UHFFFAOYSA-N 1 2 540.711 5.375 20 0 KKADLO