smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cncc(Br)c2)c1 ZINC000015356744 1059008356 /nfs/dbraw/zinc/00/83/56/1059008356.db2.gz BDYPQXONBSDROG-UHFFFAOYSA-N 1 0 524.485 3.269 20 0 KGADRO COc1ccc(C(=O)C(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)[n+]2ccccc2)c(OC)c1 ZINC000027164485 1059121226 /nfs/dbraw/zinc/12/12/26/1059121226.db2.gz MMAPCQUJYUNMSS-UHFFFAOYSA-O 1 0 500.622 3.293 20 0 KGADRO COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N(C)C1CC[NH+](Cc2ncc(C)c(OC)c2C)CC1 ZINC000485387293 1059543304 /nfs/dbraw/zinc/54/33/04/1059543304.db2.gz YFPGLCPANTWTCQ-UHFFFAOYSA-N 1 0 500.003 3.081 20 0 KGADRO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1 ZINC000514291262 1059139175 /nfs/dbraw/zinc/13/91/75/1059139175.db2.gz CMRXAWUXSMEHAQ-RUZDIDTESA-N 1 0 515.676 3.448 20 0 KGADRO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1 ZINC000514291263 1059139131 /nfs/dbraw/zinc/13/91/31/1059139131.db2.gz CMRXAWUXSMEHAQ-VWLOTQADSA-N 1 0 515.676 3.448 20 0 KGADRO C[C@@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514291341 1059264125 /nfs/dbraw/zinc/26/41/25/1059264125.db2.gz FHKZCFYZTFPLJK-GOSISDBHSA-N 1 0 557.742 3.347 20 0 KGADRO C[C@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000514291342 1059264170 /nfs/dbraw/zinc/26/41/70/1059264170.db2.gz FHKZCFYZTFPLJK-SFHVURJKSA-N 1 0 557.742 3.347 20 0 KGADRO CCn1c(CCC(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514291732 1059259659 /nfs/dbraw/zinc/25/96/59/1059259659.db2.gz GPVFLQGWUINISV-UHFFFAOYSA-N 1 0 526.707 3.328 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccccc1OC)[NH+]1CCCC1)n2C ZINC000514291735 1059260344 /nfs/dbraw/zinc/26/03/44/1059260344.db2.gz GUHGEFPTQLFZFQ-RUZDIDTESA-N 1 0 541.718 3.498 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccccc1OC)[NH+]1CCCC1)n2C ZINC000514291736 1059260178 /nfs/dbraw/zinc/26/01/78/1059260178.db2.gz GUHGEFPTQLFZFQ-VWLOTQADSA-N 1 0 541.718 3.498 20 0 KGADRO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1)c1ccccc1 ZINC000514291810 1059259047 /nfs/dbraw/zinc/25/90/47/1059259047.db2.gz HXOPAGVZEHRCQM-HSZRJFAPSA-N 1 0 501.649 3.073 20 0 KGADRO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1)c1ccccc1 ZINC000514291813 1059258964 /nfs/dbraw/zinc/25/89/64/1059258964.db2.gz HXOPAGVZEHRCQM-QHCPKHFHSA-N 1 0 501.649 3.073 20 0 KGADRO CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000514292029 1059256066 /nfs/dbraw/zinc/25/60/66/1059256066.db2.gz JFVORTIUSOYIMH-UHFFFAOYSA-N 1 0 595.740 3.375 20 0 KGADRO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1 ZINC000514292176 1059264765 /nfs/dbraw/zinc/26/47/65/1059264765.db2.gz MSGOOIXHNNBUSR-UHFFFAOYSA-N 1 0 505.681 3.179 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1)n2C ZINC000514292360 1059143347 /nfs/dbraw/zinc/14/33/47/1059143347.db2.gz KPRPOJAAXNHBCH-RUZDIDTESA-N 1 0 511.692 3.490 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1)n2C ZINC000514292363 1059143384 /nfs/dbraw/zinc/14/33/84/1059143384.db2.gz KPRPOJAAXNHBCH-VWLOTQADSA-N 1 0 511.692 3.490 20 0 KGADRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000514292529 1059158801 /nfs/dbraw/zinc/15/88/01/1059158801.db2.gz NCOTVICPMCVSNG-UHFFFAOYSA-N 1 0 514.692 3.414 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)CSCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2)CC1 ZINC000514292766 1059154318 /nfs/dbraw/zinc/15/43/18/1059154318.db2.gz MOCXBXKOUGWAIM-UHFFFAOYSA-N 1 0 536.702 3.245 20 0 KGADRO CCOc1ccc(CN(CCC[NH+](C)C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)cc1OCC ZINC000514292821 1059152400 /nfs/dbraw/zinc/15/24/00/1059152400.db2.gz NIIBEFXVYXVTFA-UHFFFAOYSA-N 1 0 576.760 3.165 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c(C)c2)CC1 ZINC000514293425 1059172598 /nfs/dbraw/zinc/17/25/98/1059172598.db2.gz QWHDYKJRGUCFKW-UHFFFAOYSA-N 1 0 542.702 3.338 20 0 KGADRO CC1CC[NH+]([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2cccs2)CC1 ZINC000514293476 1059171032 /nfs/dbraw/zinc/17/10/32/1059171032.db2.gz RCQIRSQNRBSNNY-HSZRJFAPSA-N 1 0 520.721 3.038 20 0 KGADRO CC1CC[NH+]([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2cccs2)CC1 ZINC000514293480 1059170937 /nfs/dbraw/zinc/17/09/37/1059170937.db2.gz RCQIRSQNRBSNNY-QHCPKHFHSA-N 1 0 520.721 3.038 20 0 KGADRO CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000514293656 1059169319 /nfs/dbraw/zinc/16/93/19/1059169319.db2.gz UQLFVXJIOJCBMM-UHFFFAOYSA-N 1 0 579.741 3.295 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000514293657 1059169257 /nfs/dbraw/zinc/16/92/57/1059169257.db2.gz UQTOSHLLMOKUPF-DEOSSOPVSA-N 1 0 570.735 3.452 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)c(=O)[nH]c1=O ZINC000514293658 1059169198 /nfs/dbraw/zinc/16/91/98/1059169198.db2.gz UQTOSHLLMOKUPF-XMMPIXPASA-N 1 0 570.735 3.452 20 0 KGADRO CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000514293674 1059166219 /nfs/dbraw/zinc/16/62/19/1059166219.db2.gz VGXCFKSNQWQNKW-UHFFFAOYSA-N 1 0 576.741 3.189 20 0 KGADRO COCCn1c(SCC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)nnc1-c1ccncc1 ZINC000514293825 1059162744 /nfs/dbraw/zinc/16/27/44/1059162744.db2.gz WOSAHENQFKNGSM-HSZRJFAPSA-N 1 0 510.664 3.431 20 0 KGADRO COCCn1c(SCC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)nnc1-c1ccncc1 ZINC000514293826 1059162779 /nfs/dbraw/zinc/16/27/79/1059162779.db2.gz WOSAHENQFKNGSM-QHCPKHFHSA-N 1 0 510.664 3.431 20 0 KGADRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3 ZINC000514293859 1059162790 /nfs/dbraw/zinc/16/27/90/1059162790.db2.gz WYIWGYONSWGIQI-UHFFFAOYSA-N 1 0 635.834 3.049 20 0 KGADRO C[NH+](C)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 ZINC000514293861 1059162767 /nfs/dbraw/zinc/16/27/67/1059162767.db2.gz UKOPLAPKJWSFKR-UHFFFAOYSA-N 1 0 508.069 3.262 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1 ZINC000514294142 1059178571 /nfs/dbraw/zinc/17/85/71/1059178571.db2.gz WQBYERCSIFPGML-RUZDIDTESA-N 1 0 543.686 3.226 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1 ZINC000514294143 1059178598 /nfs/dbraw/zinc/17/85/98/1059178598.db2.gz WQBYERCSIFPGML-VWLOTQADSA-N 1 0 543.686 3.226 20 0 KGADRO COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)[NH+]2CCCC2)c1 ZINC000514294740 1059193246 /nfs/dbraw/zinc/19/32/46/1059193246.db2.gz BCYSKGPHIMWHPP-AREMUKBSSA-N 1 0 513.660 3.252 20 0 KGADRO COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)[NH+]2CCCC2)c1 ZINC000514294741 1059193291 /nfs/dbraw/zinc/19/32/91/1059193291.db2.gz BCYSKGPHIMWHPP-SANMLTNESA-N 1 0 513.660 3.252 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2coc3cc(C)ccc23)CC1 ZINC000514295264 1059189465 /nfs/dbraw/zinc/18/94/65/1059189465.db2.gz DVOGSQPVXSPHDA-UHFFFAOYSA-N 1 0 526.659 3.085 20 0 KGADRO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514295763 1059203845 /nfs/dbraw/zinc/20/38/45/1059203845.db2.gz KCJJSNAXVKTESM-GOSISDBHSA-N 1 0 512.495 3.302 20 0 KGADRO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000514295767 1059204349 /nfs/dbraw/zinc/20/43/49/1059204349.db2.gz KCJJSNAXVKTESM-SFHVURJKSA-N 1 0 512.495 3.302 20 0 KGADRO O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000514295911 1059202695 /nfs/dbraw/zinc/20/26/95/1059202695.db2.gz GMJXGOSLGBWLIA-RUZDIDTESA-N 1 0 580.773 3.246 20 0 KGADRO O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000514295913 1059202525 /nfs/dbraw/zinc/20/25/25/1059202525.db2.gz GMJXGOSLGBWLIA-VWLOTQADSA-N 1 0 580.773 3.246 20 0 KGADRO COc1ccc([C@H](CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)[NH+]2CCCC2)cc1 ZINC000514295964 1059199807 /nfs/dbraw/zinc/19/98/07/1059199807.db2.gz HZSKWDVJWUYEHF-DEOSSOPVSA-N 1 0 531.675 3.258 20 0 KGADRO COc1ccc([C@@H](CNC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)[NH+]2CCCC2)cc1 ZINC000514295965 1059199744 /nfs/dbraw/zinc/19/97/44/1059199744.db2.gz HZSKWDVJWUYEHF-XMMPIXPASA-N 1 0 531.675 3.258 20 0 KGADRO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514296204 1059197768 /nfs/dbraw/zinc/19/77/68/1059197768.db2.gz NBWDHHKJJSLZIF-HSZRJFAPSA-N 1 0 534.078 3.465 20 0 KGADRO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514296208 1059197789 /nfs/dbraw/zinc/19/77/89/1059197789.db2.gz NBWDHHKJJSLZIF-QHCPKHFHSA-N 1 0 534.078 3.465 20 0 KGADRO CCCCn1c(CCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514296309 1059216682 /nfs/dbraw/zinc/21/66/82/1059216682.db2.gz OEIKIDWPVVCHIU-DEOSSOPVSA-N 1 0 553.729 3.181 20 0 KGADRO CCCCn1c(CCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514296310 1059216735 /nfs/dbraw/zinc/21/67/35/1059216735.db2.gz OEIKIDWPVVCHIU-XMMPIXPASA-N 1 0 553.729 3.181 20 0 KGADRO CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCCC1 ZINC000514296693 1059213329 /nfs/dbraw/zinc/21/33/29/1059213329.db2.gz KBLRJWNTGTYOPD-HSZRJFAPSA-N 1 0 531.704 3.148 20 0 KGADRO CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCCC1 ZINC000514296695 1059213492 /nfs/dbraw/zinc/21/34/92/1059213492.db2.gz KBLRJWNTGTYOPD-QHCPKHFHSA-N 1 0 531.704 3.148 20 0 KGADRO Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)c2)c(=O)n(-c2ccccc2)n1C ZINC000514297157 1059208240 /nfs/dbraw/zinc/20/82/40/1059208240.db2.gz SKZGEQCPHCNEOM-UHFFFAOYSA-N 1 0 539.702 3.349 20 0 KGADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514297162 1059208082 /nfs/dbraw/zinc/20/80/82/1059208082.db2.gz OBSKKDMLDQDJJU-CYBMUJFWSA-N 1 0 523.681 3.291 20 0 KGADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514297164 1059208162 /nfs/dbraw/zinc/20/81/62/1059208162.db2.gz OBSKKDMLDQDJJU-ZDUSSCGKSA-N 1 0 523.681 3.291 20 0 KGADRO CCC[N@H+](CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)CC(=O)Nc1ccccc1OC ZINC000514297233 1059207580 /nfs/dbraw/zinc/20/75/80/1059207580.db2.gz OXTQLXAPTAYFTG-UHFFFAOYSA-N 1 0 511.044 3.278 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccc(OC)c3)[NH+]3CCCC3)CC2)cc1 ZINC000514297329 1059217837 /nfs/dbraw/zinc/21/78/37/1059217837.db2.gz UYSOPDDAGBZMHH-AREMUKBSSA-N 1 0 543.686 3.226 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccc(OC)c3)[NH+]3CCCC3)CC2)cc1 ZINC000514297333 1059217966 /nfs/dbraw/zinc/21/79/66/1059217966.db2.gz UYSOPDDAGBZMHH-SANMLTNESA-N 1 0 543.686 3.226 20 0 KGADRO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)[NH+]2CCCC2)c1 ZINC000514297526 1059227550 /nfs/dbraw/zinc/22/75/50/1059227550.db2.gz XVCZATOSBCWQRC-DFIYOIEZSA-N 1 0 501.649 3.060 20 0 KGADRO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)[NH+]2CCCC2)c1 ZINC000514297527 1059227421 /nfs/dbraw/zinc/22/74/21/1059227421.db2.gz XVCZATOSBCWQRC-FHAGJXEFSA-N 1 0 501.649 3.060 20 0 KGADRO COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)[NH+]2CCCC2)c1 ZINC000514297528 1059227587 /nfs/dbraw/zinc/22/75/87/1059227587.db2.gz XVCZATOSBCWQRC-OHUGHZGNSA-N 1 0 501.649 3.060 20 0 KGADRO COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)[NH+]2CCCC2)c1 ZINC000514297606 1059224500 /nfs/dbraw/zinc/22/45/00/1059224500.db2.gz XVCZATOSBCWQRC-RLSLOFABSA-N 1 0 501.649 3.060 20 0 KGADRO CCOc1c(Br)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CC[NH+](CC)CC2)cc1OC ZINC000514297832 1059222523 /nfs/dbraw/zinc/22/25/23/1059222523.db2.gz XXWKIEXEISVXLE-UHFFFAOYSA-N 1 0 611.559 3.272 20 0 KGADRO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000514297906 1059223726 /nfs/dbraw/zinc/22/37/26/1059223726.db2.gz WTIAWGBDBZOJOK-UHFFFAOYSA-N 1 0 504.962 3.336 20 0 KGADRO COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000514297911 1059223673 /nfs/dbraw/zinc/22/36/73/1059223673.db2.gz WVXJBDVBMYUILD-BJKOFHAPSA-N 1 0 505.706 3.439 20 0 KGADRO COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000514297912 1059223819 /nfs/dbraw/zinc/22/38/19/1059223819.db2.gz WVXJBDVBMYUILD-DNQXCXABSA-N 1 0 505.706 3.439 20 0 KGADRO COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000514298055 1059221926 /nfs/dbraw/zinc/22/19/26/1059221926.db2.gz WVXJBDVBMYUILD-RPWUZVMVSA-N 1 0 505.706 3.439 20 0 KGADRO COc1ccc([C@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000514298056 1059222140 /nfs/dbraw/zinc/22/21/40/1059222140.db2.gz WVXJBDVBMYUILD-ZEQRLZLVSA-N 1 0 505.706 3.439 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 ZINC000514298557 1059231475 /nfs/dbraw/zinc/23/14/75/1059231475.db2.gz ACQKRKZVBOUEFR-UHFFFAOYSA-N 1 0 627.780 3.177 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2C)c1 ZINC000514298589 1059232002 /nfs/dbraw/zinc/23/20/02/1059232002.db2.gz BKCWGJGDHYQLFJ-UHFFFAOYSA-N 1 0 543.734 3.256 20 0 KGADRO CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)c2)cc1 ZINC000514298885 1059229196 /nfs/dbraw/zinc/22/91/96/1059229196.db2.gz ADYDBFKFUXYGLQ-UHFFFAOYSA-N 1 0 514.692 3.072 20 0 KGADRO COCCN(C(=O)CNc1ccccc1C[N@H+](C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514298973 1059230474 /nfs/dbraw/zinc/23/04/74/1059230474.db2.gz BSJVEVYWROGOPZ-UHFFFAOYSA-N 1 0 514.671 3.043 20 0 KGADRO CC[NH+]1CCN(c2ccccc2NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 ZINC000514299119 1059229324 /nfs/dbraw/zinc/22/93/24/1059229324.db2.gz DREFEBGBXHTQRS-FQEVSTJZSA-N 1 0 522.675 3.371 20 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KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cc(OC)c(OC)cc2OC)c1 ZINC000514299750 1059239973 /nfs/dbraw/zinc/23/99/73/1059239973.db2.gz QKRJCRUCOYWYJA-UHFFFAOYSA-N 1 0 534.679 3.137 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2cc(C(C)=O)ccc2OC)c1 ZINC000514299755 1059240012 /nfs/dbraw/zinc/24/00/12/1059240012.db2.gz QQWNMYOYKDLZNU-UHFFFAOYSA-N 1 0 530.691 3.251 20 0 KGADRO Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC[NH+](C(C)C)C(C)C)cc1S(N)(=O)=O ZINC000514299902 1059238328 /nfs/dbraw/zinc/23/83/28/1059238328.db2.gz KEUZMCFHTSOESP-UHFFFAOYSA-N 1 0 531.704 3.202 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)c1 ZINC000514300069 1059236026 /nfs/dbraw/zinc/23/60/26/1059236026.db2.gz ROQBSEWDCLMNLC-UHFFFAOYSA-N 1 0 601.799 3.488 20 0 KGADRO CCn1c(CCC(=O)Nc2ccccc2N2CC[NH+](CC)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514300073 1059236675 /nfs/dbraw/zinc/23/66/75/1059236675.db2.gz RVOJMMDFZUDEFH-UHFFFAOYSA-N 1 0 512.680 3.020 20 0 KGADRO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 ZINC000514300134 1059235372 /nfs/dbraw/zinc/23/53/72/1059235372.db2.gz TYGPCOCBKACPIO-UHFFFAOYSA-N 1 0 507.056 3.064 20 0 KGADRO COCCN(C(=O)C[N@H+](Cc1ccc(F)cc1)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514300645 1059157007 /nfs/dbraw/zinc/15/70/07/1059157007.db2.gz ZYGCWSGASVCBQO-UHFFFAOYSA-N 1 0 503.619 3.141 20 0 KGADRO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)c12 ZINC000514301054 1059245745 /nfs/dbraw/zinc/24/57/45/1059245745.db2.gz XGIXQTVNJLQPMX-NRFANRHFSA-N 1 0 522.675 3.289 20 0 KGADRO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)c12 ZINC000514301055 1059245836 /nfs/dbraw/zinc/24/58/36/1059245836.db2.gz XGIXQTVNJLQPMX-OAQYLSRUSA-N 1 0 522.675 3.289 20 0 KGADRO COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1OC ZINC000514301286 1059243967 /nfs/dbraw/zinc/24/39/67/1059243967.db2.gz ZOAUGCVQYNLNGD-UHFFFAOYSA-N 1 0 512.676 3.288 20 0 KGADRO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000514301385 1059284000 /nfs/dbraw/zinc/28/40/00/1059284000.db2.gz YZUXWEXPIALBJG-UHFFFAOYSA-N 1 0 535.666 3.356 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)[NH+]1CCCC1 ZINC000514301675 1059282144 /nfs/dbraw/zinc/28/21/44/1059282144.db2.gz BWOSBFKPWNVPCQ-JOCHJYFZSA-N 1 0 507.603 3.327 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)[NH+]1CCCC1 ZINC000514301676 1059282232 /nfs/dbraw/zinc/28/22/32/1059282232.db2.gz BWOSBFKPWNVPCQ-QFIPXVFZSA-N 1 0 507.603 3.327 20 0 KGADRO COc1ccc([C@H](CNC(=O)CNC(=O)c2ccccc2I)[NH+]2CCCCC2)cc1 ZINC000514302030 1059280432 /nfs/dbraw/zinc/28/04/32/1059280432.db2.gz AGQLVPMZUKFOKV-NRFANRHFSA-N 1 0 521.399 3.373 20 0 KGADRO COc1ccc([C@@H](CNC(=O)CNC(=O)c2ccccc2I)[NH+]2CCCCC2)cc1 ZINC000514302034 1059281080 /nfs/dbraw/zinc/28/10/80/1059281080.db2.gz AGQLVPMZUKFOKV-OAQYLSRUSA-N 1 0 521.399 3.373 20 0 KGADRO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[NH+]2CCN(CCOc3ccccc3Cl)CC2)c1 ZINC000514302137 1059278506 /nfs/dbraw/zinc/27/85/06/1059278506.db2.gz BUFBHXNYVLZTHE-UHFFFAOYSA-N 1 0 529.490 3.269 20 0 KGADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[NH+]2CCCCC2)cc1 ZINC000514303415 1059273067 /nfs/dbraw/zinc/27/30/67/1059273067.db2.gz MNTQYVGOFCNZGN-RUZDIDTESA-N 1 0 543.686 3.211 20 0 KGADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[NH+]2CCCCC2)cc1 ZINC000514303416 1059273097 /nfs/dbraw/zinc/27/30/97/1059273097.db2.gz MNTQYVGOFCNZGN-VWLOTQADSA-N 1 0 543.686 3.211 20 0 KGADRO CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000514303721 1059270357 /nfs/dbraw/zinc/27/03/57/1059270357.db2.gz YFEZXKZYRGQNKJ-IBGZPJMESA-N 1 0 503.477 3.137 20 0 KGADRO CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000514303723 1059270821 /nfs/dbraw/zinc/27/08/21/1059270821.db2.gz YFEZXKZYRGQNKJ-LJQANCHMSA-N 1 0 503.477 3.137 20 0 KGADRO O=C(CNS(=O)(=O)c1cccc(Br)c1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000514303971 1059269764 /nfs/dbraw/zinc/26/97/64/1059269764.db2.gz RJRFLWVCYKAPRO-UHFFFAOYSA-N 1 0 500.846 3.162 20 0 KGADRO CCCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)[C@@H]1CCS(=O)(=O)C1 ZINC000514374764 1059299102 /nfs/dbraw/zinc/29/91/02/1059299102.db2.gz HCDDQTAHDDBLHS-GOSISDBHSA-N 1 0 554.804 3.196 20 0 KGADRO CCCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)[C@H]1CCS(=O)(=O)C1 ZINC000514374765 1059297724 /nfs/dbraw/zinc/29/77/24/1059297724.db2.gz HCDDQTAHDDBLHS-SFHVURJKSA-N 1 0 554.804 3.196 20 0 KGADRO COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)cc1S(=O)(=O)N1CCOCC1 ZINC000514374799 1059298273 /nfs/dbraw/zinc/29/82/73/1059298273.db2.gz HMTMUENVXPTQMD-UHFFFAOYSA-N 1 0 635.834 3.049 20 0 KGADRO C[NH+](C)[C@H](CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1 ZINC000514375351 1059291880 /nfs/dbraw/zinc/29/18/80/1059291880.db2.gz OVXHYOUAEIXJKQ-JOCHJYFZSA-N 1 0 529.688 3.422 20 0 KGADRO C[NH+](C)[C@@H](CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1 ZINC000514375352 1059291752 /nfs/dbraw/zinc/29/17/52/1059291752.db2.gz OVXHYOUAEIXJKQ-QFIPXVFZSA-N 1 0 529.688 3.422 20 0 KGADRO COc1ccc([C@@H](CNC(=O)CSc2nn3c(nnc(C(C)(C)C)c3=O)s2)[NH+]2CCCCC2)cc1 ZINC000514376233 1059301818 /nfs/dbraw/zinc/30/18/18/1059301818.db2.gz DLEKRBDADQYQRO-GOSISDBHSA-N 1 0 516.693 3.288 20 0 KGADRO COc1ccc([C@H](CNC(=O)CSc2nn3c(nnc(C(C)(C)C)c3=O)s2)[NH+]2CCCCC2)cc1 ZINC000514376236 1059301965 /nfs/dbraw/zinc/30/19/65/1059301965.db2.gz DLEKRBDADQYQRO-SFHVURJKSA-N 1 0 516.693 3.288 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)c(=O)[nH]c1=O ZINC000514376478 1059316526 /nfs/dbraw/zinc/31/65/26/1059316526.db2.gz BAJQUFSTHMCKKP-UHFFFAOYSA-N 1 0 532.730 3.405 20 0 KGADRO CCn1c(CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514376562 1059315295 /nfs/dbraw/zinc/31/52/95/1059315295.db2.gz NXLTVBOTSPMRNP-UHFFFAOYSA-N 1 0 545.750 3.315 20 0 KGADRO 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COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)[NH+]2CCCC2)cc1 ZINC000514377354 1059309610 /nfs/dbraw/zinc/30/96/10/1059309610.db2.gz RWWWEKIRSXIXBJ-DEOSSOPVSA-N 1 0 507.603 3.327 20 0 KGADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)[NH+]2CCCC2)cc1 ZINC000514377355 1059309386 /nfs/dbraw/zinc/30/93/86/1059309386.db2.gz RWWWEKIRSXIXBJ-XMMPIXPASA-N 1 0 507.603 3.327 20 0 KGADRO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccc(OC)cc3)[NH+]3CCCCC3)CC2)c(C(=O)OC)c1C ZINC000514377411 1059324950 /nfs/dbraw/zinc/32/49/50/1059324950.db2.gz USVAGPKNQWOSLU-HSZRJFAPSA-N 1 0 621.778 3.382 20 0 KGADRO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccc(OC)cc3)[NH+]3CCCCC3)CC2)c(C(=O)OC)c1C ZINC000514377412 1059324762 /nfs/dbraw/zinc/32/47/62/1059324762.db2.gz USVAGPKNQWOSLU-QHCPKHFHSA-N 1 0 621.778 3.382 20 0 KGADRO CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3([NH+](C)C)CCCCC3)cc2)cc1 ZINC000514377423 1059324836 /nfs/dbraw/zinc/32/48/36/1059324836.db2.gz UXHDNXCCOYRJHH-UHFFFAOYSA-N 1 0 516.664 3.230 20 0 KGADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)[NH+]2CCCCC2)cc1 ZINC000514377429 1059325220 /nfs/dbraw/zinc/32/52/20/1059325220.db2.gz VCCLNDMZBRDFIZ-AREMUKBSSA-N 1 0 515.676 3.448 20 0 KGADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)[NH+]2CCCCC2)cc1 ZINC000514377430 1059325408 /nfs/dbraw/zinc/32/54/08/1059325408.db2.gz VCCLNDMZBRDFIZ-SANMLTNESA-N 1 0 515.676 3.448 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)[NH+]1CCCC1 ZINC000514377643 1059322820 /nfs/dbraw/zinc/32/28/20/1059322820.db2.gz CYLPDFWXRVPAJI-JXALWOEJSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)[NH+]1CCCC1 ZINC000514377644 1059322612 /nfs/dbraw/zinc/32/26/12/1059322612.db2.gz CYLPDFWXRVPAJI-REHUZNOOSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)[NH+]1CCCC1 ZINC000514377645 1059322756 /nfs/dbraw/zinc/32/27/56/1059322756.db2.gz CYLPDFWXRVPAJI-ROKPMTFOSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)[NH+]1CCCC1 ZINC000514377646 1059322663 /nfs/dbraw/zinc/32/26/63/1059322663.db2.gz CYLPDFWXRVPAJI-SKPFHBQLSA-N 1 0 501.649 3.060 20 0 KGADRO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000514377648 1059322586 /nfs/dbraw/zinc/32/25/86/1059322586.db2.gz DCCXSJUBXCZELU-HSZRJFAPSA-N 1 0 501.649 3.058 20 0 KGADRO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000514377649 1059322732 /nfs/dbraw/zinc/32/27/32/1059322732.db2.gz DCCXSJUBXCZELU-QHCPKHFHSA-N 1 0 501.649 3.058 20 0 KGADRO CC1CC[NH+]([C@@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c2cccs2)CC1 ZINC000514377710 1059321833 /nfs/dbraw/zinc/32/18/33/1059321833.db2.gz GGLFLRILLWESIT-DEOSSOPVSA-N 1 0 559.758 3.178 20 0 KGADRO CC1CC[NH+]([C@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)c2cccs2)CC1 ZINC000514377711 1059321790 /nfs/dbraw/zinc/32/17/90/1059321790.db2.gz GGLFLRILLWESIT-XMMPIXPASA-N 1 0 559.758 3.178 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@H](c2ccccc2OC)[NH+]2CCCC2)c(=O)[nH]c1=O ZINC000514377758 1059320463 /nfs/dbraw/zinc/32/04/63/1059320463.db2.gz IAXLJSXTIWUXIZ-JOCHJYFZSA-N 1 0 556.708 3.062 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@@H](c2ccccc2OC)[NH+]2CCCC2)c(=O)[nH]c1=O ZINC000514377759 1059320417 /nfs/dbraw/zinc/32/04/17/1059320417.db2.gz IAXLJSXTIWUXIZ-QFIPXVFZSA-N 1 0 556.708 3.062 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1)[NH+]1CCCC1 ZINC000514377775 1059320745 /nfs/dbraw/zinc/32/07/45/1059320745.db2.gz IQRAKLRDBUBBAE-JXALWOEJSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)[NH+]1CCCC1 ZINC000514377776 1059320945 /nfs/dbraw/zinc/32/09/45/1059320945.db2.gz IQRAKLRDBUBBAE-REHUZNOOSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1)[NH+]1CCCC1 ZINC000514377777 1059320987 /nfs/dbraw/zinc/32/09/87/1059320987.db2.gz IQRAKLRDBUBBAE-ROKPMTFOSA-N 1 0 501.649 3.060 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)[NH+]1CCCC1 ZINC000514377778 1059320897 /nfs/dbraw/zinc/32/08/97/1059320897.db2.gz IQRAKLRDBUBBAE-SKPFHBQLSA-N 1 0 501.649 3.060 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c(C)c2)CC1 ZINC000514377842 1059319850 /nfs/dbraw/zinc/31/98/50/1059319850.db2.gz LOZKRWXRMDQNIR-UHFFFAOYSA-N 1 0 506.619 3.455 20 0 KGADRO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)CC2)c(C(=O)OC)c1C ZINC000514377904 1059319086 /nfs/dbraw/zinc/31/90/86/1059319086.db2.gz ODJWVTOEKJPEOU-GOSISDBHSA-N 1 0 583.754 3.045 20 0 KGADRO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)CC2)c(C(=O)OC)c1C ZINC000514377905 1059318995 /nfs/dbraw/zinc/31/89/95/1059318995.db2.gz ODJWVTOEKJPEOU-SFHVURJKSA-N 1 0 583.754 3.045 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)c(C)c2)CC1 ZINC000514378071 1059317666 /nfs/dbraw/zinc/31/76/66/1059317666.db2.gz QOVBIRRJQIJBFP-NHCUHLMSSA-N 1 0 500.665 3.187 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)c(C)c2)CC1 ZINC000514378072 1059317704 /nfs/dbraw/zinc/31/77/04/1059317704.db2.gz QOVBIRRJQIJBFP-OYRHEFFESA-N 1 0 500.665 3.187 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)c(C)c2)CC1 ZINC000514378073 1059318212 /nfs/dbraw/zinc/31/82/12/1059318212.db2.gz QOVBIRRJQIJBFP-SFTDATJTSA-N 1 0 500.665 3.187 20 0 KGADRO CCCCCN(C(=O)CCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514378074 1059318091 /nfs/dbraw/zinc/31/80/91/1059318091.db2.gz QPFPVGBJDUYNMB-UHFFFAOYSA-N 1 0 555.724 3.334 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)[NH+]1CCCC1 ZINC000514378704 1059332740 /nfs/dbraw/zinc/33/27/40/1059332740.db2.gz VNKSBCHAMGDCNB-RUZDIDTESA-N 1 0 513.660 3.252 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)[NH+]1CCCC1 ZINC000514378706 1059332666 /nfs/dbraw/zinc/33/26/66/1059332666.db2.gz VNKSBCHAMGDCNB-VWLOTQADSA-N 1 0 513.660 3.252 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)[NH+](CC)CC)CC2)cc1 ZINC000514378814 1059330352 /nfs/dbraw/zinc/33/03/52/1059330352.db2.gz XXFHFSAVVSTSML-RUZDIDTESA-N 1 0 515.676 3.463 20 0 KGADRO CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)[NH+](CC)CC)CC2)cc1 ZINC000514378815 1059330311 /nfs/dbraw/zinc/33/03/11/1059330311.db2.gz XXFHFSAVVSTSML-VWLOTQADSA-N 1 0 515.676 3.463 20 0 KGADRO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C ZINC000514378879 1059329948 /nfs/dbraw/zinc/32/99/48/1059329948.db2.gz YRJHPDKIUOKKNP-UHFFFAOYSA-N 1 0 538.718 3.379 20 0 KGADRO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514378946 1059329204 /nfs/dbraw/zinc/32/92/04/1059329204.db2.gz ZTONTWNHZJVYPQ-NRFANRHFSA-N 1 0 519.689 3.263 20 0 KGADRO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514378948 1059329131 /nfs/dbraw/zinc/32/91/31/1059329131.db2.gz ZTONTWNHZJVYPQ-OAQYLSRUSA-N 1 0 519.689 3.263 20 0 KGADRO CCCCCN(C(=O)CCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514379382 1059333629 /nfs/dbraw/zinc/33/36/29/1059333629.db2.gz RFTDXRWMHSJHMJ-JOCHJYFZSA-N 1 0 526.682 3.025 20 0 KGADRO CCCCCN(C(=O)CCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000514379383 1059333417 /nfs/dbraw/zinc/33/34/17/1059333417.db2.gz RFTDXRWMHSJHMJ-QFIPXVFZSA-N 1 0 526.682 3.025 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(Br)ccc2I)CC1 ZINC000514379551 1059340924 /nfs/dbraw/zinc/34/09/24/1059340924.db2.gz CYOPNCBFWJVGNK-UHFFFAOYSA-N 1 0 663.376 3.469 20 0 KGADRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514379608 1059339165 /nfs/dbraw/zinc/33/91/65/1059339165.db2.gz BASMMWKUWXVNIX-UHFFFAOYSA-N 1 0 513.660 3.029 20 0 KGADRO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000514379618 1059339758 /nfs/dbraw/zinc/33/97/58/1059339758.db2.gz BHSFWRRDKKVJCO-ILBGXUMGSA-N 1 0 501.649 3.110 20 0 KGADRO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000514379619 1059339866 /nfs/dbraw/zinc/33/98/66/1059339866.db2.gz BHSFWRRDKKVJCO-NOZRDPDXSA-N 1 0 501.649 3.110 20 0 KGADRO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000514379620 1059339674 /nfs/dbraw/zinc/33/96/74/1059339674.db2.gz BHSFWRRDKKVJCO-UKILVPOCSA-N 1 0 501.649 3.110 20 0 KGADRO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)[NH+]2CCCCC2)cc1 ZINC000514379621 1059339532 /nfs/dbraw/zinc/33/95/32/1059339532.db2.gz BHSFWRRDKKVJCO-ZCYQVOJMSA-N 1 0 501.649 3.110 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 ZINC000514379630 1059339489 /nfs/dbraw/zinc/33/94/89/1059339489.db2.gz BJZSDNPVTWWSIT-DHIUTWEWSA-N 1 0 505.706 3.357 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 ZINC000514379631 1059339623 /nfs/dbraw/zinc/33/96/23/1059339623.db2.gz BJZSDNPVTWWSIT-GOTSBHOMSA-N 1 0 505.706 3.357 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 ZINC000514379632 1059339822 /nfs/dbraw/zinc/33/98/22/1059339822.db2.gz BJZSDNPVTWWSIT-PKTZIBPZSA-N 1 0 505.706 3.357 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 ZINC000514379633 1059339715 /nfs/dbraw/zinc/33/97/15/1059339715.db2.gz BJZSDNPVTWWSIT-XZOQPEGZSA-N 1 0 505.706 3.357 20 0 KGADRO CCn1c(CCC(=O)Nc2nc3ccccc3n2CC[NH+](CC)CC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514379903 1059338066 /nfs/dbraw/zinc/33/80/66/1059338066.db2.gz WSEOACREBXFRAT-UHFFFAOYSA-N 1 0 581.743 3.340 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@H](c2cccc(OC)c2)[NH+]2CCCC2)c(=O)[nH]c1=O ZINC000514379969 1059337913 /nfs/dbraw/zinc/33/79/13/1059337913.db2.gz XMPYINUQYAKKHP-HSZRJFAPSA-N 1 0 556.708 3.062 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@@H](c2cccc(OC)c2)[NH+]2CCCC2)c(=O)[nH]c1=O ZINC000514379971 1059337991 /nfs/dbraw/zinc/33/79/91/1059337991.db2.gz XMPYINUQYAKKHP-QHCPKHFHSA-N 1 0 556.708 3.062 20 0 KGADRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 ZINC000514379972 1059337876 /nfs/dbraw/zinc/33/78/76/1059337876.db2.gz XMTYFBYCHQNXNB-UHFFFAOYSA-N 1 0 512.680 3.481 20 0 KGADRO O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000514380023 1059337084 /nfs/dbraw/zinc/33/70/84/1059337084.db2.gz CXOREOXCNBRIKI-UHFFFAOYSA-N 1 0 576.785 3.091 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(F)c(F)cc2Cl)CC1 ZINC000514380034 1059337159 /nfs/dbraw/zinc/33/71/59/1059337159.db2.gz HVJHBORGAWQNKD-UHFFFAOYSA-N 1 0 529.009 3.033 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)CC1 ZINC000514380232 1059336076 /nfs/dbraw/zinc/33/60/76/1059336076.db2.gz JYKYDPBSGVPXQD-UHFFFAOYSA-N 1 0 597.738 3.214 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)CC1 ZINC000514380488 1059309140 /nfs/dbraw/zinc/30/91/40/1059309140.db2.gz OAGXDADLTJKXQV-UHFFFAOYSA-N 1 0 581.695 3.255 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 ZINC000514380817 1059289053 /nfs/dbraw/zinc/28/90/53/1059289053.db2.gz URMOPLJTTLWJBA-UHFFFAOYSA-N 1 0 674.673 3.196 20 0 KGADRO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000514381073 1059285166 /nfs/dbraw/zinc/28/51/66/1059285166.db2.gz WBYPDMQHJHXGQF-NRFANRHFSA-N 1 0 554.065 3.099 20 0 KGADRO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000514381074 1059285240 /nfs/dbraw/zinc/28/52/40/1059285240.db2.gz WBYPDMQHJHXGQF-OAQYLSRUSA-N 1 0 554.065 3.099 20 0 KGADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)CC2)cc1OC ZINC000514381572 1059427003 /nfs/dbraw/zinc/42/70/03/1059427003.db2.gz JPBJSMMRRGNZOE-UHFFFAOYSA-N 1 0 507.697 3.410 20 0 KGADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1OC ZINC000514381863 1059423057 /nfs/dbraw/zinc/42/30/57/1059423057.db2.gz WABOQBGGENPURS-HSZRJFAPSA-N 1 0 531.675 3.066 20 0 KGADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)[NH+]3CCCC3)CC2)cc1OC ZINC000514381865 1059423105 /nfs/dbraw/zinc/42/31/05/1059423105.db2.gz WABOQBGGENPURS-QHCPKHFHSA-N 1 0 531.675 3.066 20 0 KGADRO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CC[NH+](CC)CC3)CC2)cc1 ZINC000514381993 1059419354 /nfs/dbraw/zinc/41/93/54/1059419354.db2.gz CNXXYYWPZAGVKV-UHFFFAOYSA-N 1 0 500.665 3.267 20 0 KGADRO C[NH+](C)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl ZINC000514382342 1059417500 /nfs/dbraw/zinc/41/75/00/1059417500.db2.gz JVNMGPGGIBCZRR-UHFFFAOYSA-N 1 0 508.069 3.262 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CSCC(=O)Nc2ccc(OC)cc2)c1 ZINC000514382477 1059342729 /nfs/dbraw/zinc/34/27/29/1059342729.db2.gz MNZSZBVSRFESBH-UHFFFAOYSA-N 1 0 577.773 3.178 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccc(NC(C)=O)c2)c1 ZINC000514382537 1059348896 /nfs/dbraw/zinc/34/88/96/1059348896.db2.gz OPGNVPSFZBOTBJ-UHFFFAOYSA-N 1 0 501.653 3.070 20 0 KGADRO CCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000514382908 1059346519 /nfs/dbraw/zinc/34/65/19/1059346519.db2.gz XVTHNSNPOYMWGJ-DEOSSOPVSA-N 1 0 505.706 3.266 20 0 KGADRO CCOc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000514382909 1059346454 /nfs/dbraw/zinc/34/64/54/1059346454.db2.gz XVTHNSNPOYMWGJ-XMMPIXPASA-N 1 0 505.706 3.266 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1 ZINC000514383107 1059343658 /nfs/dbraw/zinc/34/36/58/1059343658.db2.gz YVFDSRFWBLWQSE-UHFFFAOYSA-N 1 0 518.680 3.057 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000514383108 1059343907 /nfs/dbraw/zinc/34/39/07/1059343907.db2.gz YWCWPJJQOFOSMZ-UHFFFAOYSA-N 1 0 501.653 3.070 20 0 KGADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2oc3c(cccc3F)c2C)CC1 ZINC000514383217 1059344503 /nfs/dbraw/zinc/34/45/03/1059344503.db2.gz DVLOPBPNLHHINO-UHFFFAOYSA-N 1 0 530.622 3.295 20 0 KGADRO Cc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)c1C ZINC000514383752 1059352237 /nfs/dbraw/zinc/35/22/37/1059352237.db2.gz JIFMJOIAKAFXON-UHFFFAOYSA-N 1 0 563.771 3.284 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3cccc(Br)c3)c(C)c2)CC1 ZINC000514384360 1059349790 /nfs/dbraw/zinc/34/97/90/1059349790.db2.gz PEOPTVVEFIMEJN-UHFFFAOYSA-N 1 0 509.470 3.207 20 0 KGADRO C[NH+](C)CCCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000514384956 1059356057 /nfs/dbraw/zinc/35/60/57/1059356057.db2.gz VPVVHHUBBMKHDU-UHFFFAOYSA-N 1 0 559.783 3.427 20 0 KGADRO CC[NH+]1CCC(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2c(C)cccc2C)CC1 ZINC000514385206 1059354537 /nfs/dbraw/zinc/35/45/37/1059354537.db2.gz CNLOTEXFELFOEU-UHFFFAOYSA-N 1 0 556.758 3.494 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccc(N3CCCC3=O)c2)c1 ZINC000514385554 1059367470 /nfs/dbraw/zinc/36/74/70/1059367470.db2.gz MEISJEHGCIJUFQ-UHFFFAOYSA-N 1 0 527.691 3.238 20 0 KGADRO CCOCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC[C@H]1C[N@H+](CC(C)C)CCO1 ZINC000514386062 1059363529 /nfs/dbraw/zinc/36/35/29/1059363529.db2.gz BNAZPOSHDVSFGW-IBGZPJMESA-N 1 0 511.088 3.042 20 0 KGADRO CCOCCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC000514386063 1059363607 /nfs/dbraw/zinc/36/36/07/1059363607.db2.gz BNAZPOSHDVSFGW-LJQANCHMSA-N 1 0 511.088 3.042 20 0 KGADRO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)cc1 ZINC000514386339 1059360858 /nfs/dbraw/zinc/36/08/58/1059360858.db2.gz LDBFYCHQITYTBD-JOCHJYFZSA-N 1 0 510.660 3.019 20 0 KGADRO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cc1 ZINC000514386340 1059360742 /nfs/dbraw/zinc/36/07/42/1059360742.db2.gz LDBFYCHQITYTBD-QFIPXVFZSA-N 1 0 510.660 3.019 20 0 KGADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1[nH]c(=O)nc(C)c1C(=O)OC)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514386498 1059373212 /nfs/dbraw/zinc/37/32/12/1059373212.db2.gz QBVLTQQNKJPDAA-UHFFFAOYSA-N 1 0 522.649 3.406 20 0 KGADRO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cc1OC ZINC000514386658 1059372825 /nfs/dbraw/zinc/37/28/25/1059372825.db2.gz XEHRQTWRBDYABH-NRFANRHFSA-N 1 0 540.686 3.027 20 0 KGADRO COc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)cc1OC ZINC000514386659 1059372694 /nfs/dbraw/zinc/37/26/94/1059372694.db2.gz XEHRQTWRBDYABH-OAQYLSRUSA-N 1 0 540.686 3.027 20 0 KGADRO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1C[NH+]1CCCCC1 ZINC000514387014 1059369945 /nfs/dbraw/zinc/36/99/45/1059369945.db2.gz CLESEUCZEMMHGN-UHFFFAOYSA-N 1 0 526.659 3.071 20 0 KGADRO COc1cc(-c2nnc(SCC(=O)NC3CC[NH+](C)CC3)n2-c2ccccc2F)cc(OC)c1OC ZINC000514387217 1059368749 /nfs/dbraw/zinc/36/87/49/1059368749.db2.gz KZWDIJWOOWSWIC-UHFFFAOYSA-N 1 0 515.611 3.402 20 0 KGADRO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000514387268 1059367743 /nfs/dbraw/zinc/36/77/43/1059367743.db2.gz FJKBPEDCLSEMIL-UHFFFAOYSA-N 1 0 506.028 3.311 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)c1 ZINC000514387765 1059378995 /nfs/dbraw/zinc/37/89/95/1059378995.db2.gz QMXNZRIWPSBXTD-HHHXNRCGSA-N 1 0 544.718 3.129 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)c1 ZINC000514387766 1059378709 /nfs/dbraw/zinc/37/87/09/1059378709.db2.gz QMXNZRIWPSBXTD-MHZLTWQESA-N 1 0 544.718 3.129 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCc2nnc(-c3ccccc3)o2)c1 ZINC000514387816 1059378920 /nfs/dbraw/zinc/37/89/20/1059378920.db2.gz RNJGNWQXNHBOSZ-UHFFFAOYSA-N 1 0 540.690 3.480 20 0 KGADRO COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000514387954 1059378463 /nfs/dbraw/zinc/37/84/63/1059378463.db2.gz KFGLCIXJWWUIDU-UHFFFAOYSA-N 1 0 534.078 3.308 20 0 KGADRO CC[NH+](CC)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514387972 1059378442 /nfs/dbraw/zinc/37/84/42/1059378442.db2.gz KSKWIEWTYBFFEY-UHFFFAOYSA-N 1 0 501.649 3.017 20 0 KGADRO CC[NH+](CC)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)CC1 ZINC000514387973 1059378281 /nfs/dbraw/zinc/37/82/81/1059378281.db2.gz KTUWMWSSGJWYRZ-UHFFFAOYSA-N 1 0 579.741 3.189 20 0 KGADRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)CCn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000514388196 1059376453 /nfs/dbraw/zinc/37/64/53/1059376453.db2.gz QJRRRXSUGCIUOO-UHFFFAOYSA-N 1 0 554.673 3.099 20 0 KGADRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514388624 1059385837 /nfs/dbraw/zinc/38/58/37/1059385837.db2.gz RKFCDBKPYONLPW-UHFFFAOYSA-N 1 0 513.660 3.161 20 0 KGADRO O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000514388729 1059387345 /nfs/dbraw/zinc/38/73/45/1059387345.db2.gz XKZZQZAMVNZKOQ-UHFFFAOYSA-N 1 0 521.481 3.104 20 0 KGADRO C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3 ZINC000514389171 1059382078 /nfs/dbraw/zinc/38/20/78/1059382078.db2.gz BAAHDZOXODYZRA-INIZCTEOSA-N 1 0 575.782 3.006 20 0 KGADRO C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3 ZINC000514389172 1059382142 /nfs/dbraw/zinc/38/21/42/1059382142.db2.gz BAAHDZOXODYZRA-MRXNPFEDSA-N 1 0 575.782 3.006 20 0 KGADRO O=C(c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000514389775 1059393423 /nfs/dbraw/zinc/39/34/23/1059393423.db2.gz MIKDDFDJWGNNCL-UHFFFAOYSA-N 1 0 521.481 3.104 20 0 KGADRO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000514389822 1059392600 /nfs/dbraw/zinc/39/26/00/1059392600.db2.gz NSIWCZWVGOEQLB-UHFFFAOYSA-N 1 0 518.680 3.074 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccccc1C[NH+]1CCCC1)n2C ZINC000514390228 1059389914 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/nfs/dbraw/zinc/40/00/41/1059400041.db2.gz KCKVZXXNFXUUFC-QGZVFWFLSA-N 1 0 503.470 3.429 20 0 KGADRO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1cccc(OC)c1 ZINC000514390512 1059399219 /nfs/dbraw/zinc/39/92/19/1059399219.db2.gz MKDSEHDRZQKJQR-RUZDIDTESA-N 1 0 503.665 3.304 20 0 KGADRO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1cccc(OC)c1 ZINC000514390513 1059399313 /nfs/dbraw/zinc/39/93/13/1059399313.db2.gz MKDSEHDRZQKJQR-VWLOTQADSA-N 1 0 503.665 3.304 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCCNC(=O)c2ccsc2)c1 ZINC000514390725 1059397639 /nfs/dbraw/zinc/39/76/39/1059397639.db2.gz UIXJIXJOBPUDHS-UHFFFAOYSA-N 1 0 535.736 3.069 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(=O)[nH]c1=O ZINC000514390866 1059396785 /nfs/dbraw/zinc/39/67/85/1059396785.db2.gz WTFZACHYHDVBJA-UHFFFAOYSA-N 1 0 540.709 3.403 20 0 KGADRO CCCCn1c2nc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000514390951 1059396293 /nfs/dbraw/zinc/39/62/93/1059396293.db2.gz WUGMXKZCLJVGDF-UHFFFAOYSA-N 1 0 508.667 3.468 20 0 KGADRO COc1ccc(NC(=O)CC[N@H+](C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000514391136 1059402009 /nfs/dbraw/zinc/40/20/09/1059402009.db2.gz HKSKNWCCHRLLMS-UHFFFAOYSA-N 1 0 530.691 3.167 20 0 KGADRO O=C(CC[NH+]1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514391342 1059401069 /nfs/dbraw/zinc/40/10/69/1059401069.db2.gz HJPWYCAJYIMDQX-UHFFFAOYSA-N 1 0 584.768 3.207 20 0 KGADRO COc1ccc(CN2CC[NH+](CCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c(OC)c1OC ZINC000514391407 1059403915 /nfs/dbraw/zinc/40/39/15/1059403915.db2.gz JEMKCWFVAOPAIR-UHFFFAOYSA-N 1 0 581.135 3.297 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cnc3c(cnn3C(C)C)c2)c1 ZINC000514391539 1059405918 /nfs/dbraw/zinc/40/59/18/1059405918.db2.gz KYNXVGFHZIEYGA-UHFFFAOYSA-N 1 0 527.695 3.437 20 0 KGADRO COc1ccccc1N1CC[NH+](CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 ZINC000514392102 1059412096 /nfs/dbraw/zinc/41/20/96/1059412096.db2.gz QZCLPKCRFVYDBM-UHFFFAOYSA-N 1 0 507.056 3.284 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)c(C)c2)CC1 ZINC000514392208 1059410775 /nfs/dbraw/zinc/41/07/75/1059410775.db2.gz SLDJMAXEOVTIAR-UHFFFAOYSA-N 1 0 516.572 3.449 20 0 KGADRO CC[N@H+](CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1)CC(=O)Nc1cccc(OC)c1 ZINC000514392518 1059491263 /nfs/dbraw/zinc/49/12/63/1059491263.db2.gz XEVTVWUFQUPDMZ-UHFFFAOYSA-N 1 0 532.663 3.168 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C[C@@H](NC(C)=O)c2ccc(OC)cc2)c1 ZINC000514392822 1059489295 /nfs/dbraw/zinc/48/92/95/1059489295.db2.gz DFFTYGIGHBFLCT-RUZDIDTESA-N 1 0 559.733 3.074 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)c1 ZINC000514392823 1059489235 /nfs/dbraw/zinc/48/92/35/1059489235.db2.gz DFFTYGIGHBFLCT-VWLOTQADSA-N 1 0 559.733 3.074 20 0 KGADRO C[NH+](C)Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1 ZINC000514394050 1059498017 /nfs/dbraw/zinc/49/80/17/1059498017.db2.gz GXIBDLRYZDFRCK-KRWDZBQOSA-N 1 0 500.484 3.289 20 0 KGADRO C[NH+](C)Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)cc1 ZINC000514394051 1059498003 /nfs/dbraw/zinc/49/80/03/1059498003.db2.gz GXIBDLRYZDFRCK-QGZVFWFLSA-N 1 0 500.484 3.289 20 0 KGADRO C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cn2)CC1 ZINC000514394464 1059516682 /nfs/dbraw/zinc/51/66/82/1059516682.db2.gz OCNJVBYLSVQDRT-UHFFFAOYSA-N 1 0 560.042 3.223 20 0 KGADRO CCCCn1c(CCC(=O)NC[C@@H](c2cccs2)[NH+](C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514394821 1059512598 /nfs/dbraw/zinc/51/25/98/1059512598.db2.gz UARMTWYHGBMBIK-NRFANRHFSA-N 1 0 505.710 3.500 20 0 KGADRO CCCCn1c(CCC(=O)NC[C@H](c2cccs2)[NH+](C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514394822 1059512781 /nfs/dbraw/zinc/51/27/81/1059512781.db2.gz UARMTWYHGBMBIK-OAQYLSRUSA-N 1 0 505.710 3.500 20 0 KGADRO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1ccccc1Cl ZINC000514394875 1059511580 /nfs/dbraw/zinc/51/15/80/1059511580.db2.gz VKKAMKYSUWWAPQ-DEOSSOPVSA-N 1 0 521.083 3.006 20 0 KGADRO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1ccccc1Cl ZINC000514394876 1059511643 /nfs/dbraw/zinc/51/16/43/1059511643.db2.gz VKKAMKYSUWWAPQ-XMMPIXPASA-N 1 0 521.083 3.006 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1cccc(OC)c1)[NH+]1CCCC1)n2C ZINC000514394955 1059511092 /nfs/dbraw/zinc/51/10/92/1059511092.db2.gz XQFXFBKPJBIOCF-AREMUKBSSA-N 1 0 541.718 3.498 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1cccc(OC)c1)[NH+]1CCCC1)n2C ZINC000514394956 1059511032 /nfs/dbraw/zinc/51/10/32/1059511032.db2.gz XQFXFBKPJBIOCF-SANMLTNESA-N 1 0 541.718 3.498 20 0 KGADRO CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514394987 1059509936 /nfs/dbraw/zinc/50/99/36/1059509936.db2.gz ZLFLKBHCJNIZBM-UHFFFAOYSA-N 1 0 574.729 3.466 20 0 KGADRO COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000514395350 1059505682 /nfs/dbraw/zinc/50/56/82/1059505682.db2.gz IRHXBXSTGQWPLO-DENIHFKCSA-N 1 0 538.670 3.091 20 0 KGADRO COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@H](C)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000514395351 1059505281 /nfs/dbraw/zinc/50/52/81/1059505281.db2.gz IRHXBXSTGQWPLO-KNQAVFIVSA-N 1 0 538.670 3.091 20 0 KGADRO COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@@H](C)C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000514395352 1059505034 /nfs/dbraw/zinc/50/50/34/1059505034.db2.gz IRHXBXSTGQWPLO-SIKLNZKXSA-N 1 0 538.670 3.091 20 0 KGADRO COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@@H](C)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000514395353 1059505220 /nfs/dbraw/zinc/50/52/20/1059505220.db2.gz IRHXBXSTGQWPLO-UGKGYDQZSA-N 1 0 538.670 3.091 20 0 KGADRO COC(=O)CCn1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000514395357 1059505600 /nfs/dbraw/zinc/50/56/00/1059505600.db2.gz IWDDNJIUJBUEJC-IBGZPJMESA-N 1 0 508.644 3.221 20 0 KGADRO COC(=O)CCn1c(=O)c2ccccc2nc1S[C@H](C)C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000514395358 1059505811 /nfs/dbraw/zinc/50/58/11/1059505811.db2.gz IWDDNJIUJBUEJC-LJQANCHMSA-N 1 0 508.644 3.221 20 0 KGADRO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c(C)c2)CC1 ZINC000514400845 1059435504 /nfs/dbraw/zinc/43/55/04/1059435504.db2.gz CFPRZBMIKUSSBL-UHFFFAOYSA-N 1 0 506.619 3.455 20 0 KGADRO O=C(C[NH+]1CCC(C(=O)NCc2ccccc2)CC1)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401029 1059433416 /nfs/dbraw/zinc/43/34/16/1059433416.db2.gz JIACHBYIGKQWOQ-UHFFFAOYSA-N 1 0 519.509 3.183 20 0 KGADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)[NH+]2CCCC2)cc1 ZINC000514401507 1059447646 /nfs/dbraw/zinc/44/76/46/1059447646.db2.gz XIIFRTUYYDMQDZ-HSZRJFAPSA-N 1 0 507.603 3.327 20 0 KGADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)[NH+]2CCCC2)cc1 ZINC000514401508 1059447585 /nfs/dbraw/zinc/44/75/85/1059447585.db2.gz XIIFRTUYYDMQDZ-QHCPKHFHSA-N 1 0 507.603 3.327 20 0 KGADRO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 ZINC000514401892 1059441768 /nfs/dbraw/zinc/44/17/68/1059441768.db2.gz AYUGVJYFIKUORL-DEOSSOPVSA-N 1 0 515.676 3.448 20 0 KGADRO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 ZINC000514401893 1059442960 /nfs/dbraw/zinc/44/29/60/1059442960.db2.gz AYUGVJYFIKUORL-XMMPIXPASA-N 1 0 515.676 3.448 20 0 KGADRO O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000514402045 1059439969 /nfs/dbraw/zinc/43/99/69/1059439969.db2.gz KQWCKMJPSWDRCT-UHFFFAOYSA-N 1 0 510.582 3.236 20 0 KGADRO CCn1c(CCC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514402142 1059439214 /nfs/dbraw/zinc/43/92/14/1059439214.db2.gz GJOXXSLPEKMFFP-UHFFFAOYSA-N 1 0 574.147 3.444 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c1 ZINC000514402411 1059462634 /nfs/dbraw/zinc/46/26/34/1059462634.db2.gz IMEVSFDZBUNCQT-UHFFFAOYSA-N 1 0 633.837 3.101 20 0 KGADRO COc1ccc([C@H](CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[NH+]2CCCC2)cc1 ZINC000514402783 1059459298 /nfs/dbraw/zinc/45/92/98/1059459298.db2.gz NHBSEENMJHWCDZ-DEOSSOPVSA-N 1 0 537.686 3.118 20 0 KGADRO COc1ccc([C@@H](CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[NH+]2CCCC2)cc1 ZINC000514402784 1059459371 /nfs/dbraw/zinc/45/93/71/1059459371.db2.gz NHBSEENMJHWCDZ-XMMPIXPASA-N 1 0 537.686 3.118 20 0 KGADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)c1 ZINC000514403211 1059451298 /nfs/dbraw/zinc/45/12/98/1059451298.db2.gz XGTCYEKMOWFSOZ-UHFFFAOYSA-N 1 0 609.815 3.150 20 0 KGADRO CC[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 ZINC000514403227 1059452231 /nfs/dbraw/zinc/45/22/31/1059452231.db2.gz KKXSYWCQVGDVJH-UHFFFAOYSA-N 1 0 537.318 3.213 20 0 KGADRO CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NC4CC[NH+](C5CC5)CC4)c3c2)cc1 ZINC000514403371 1059450331 /nfs/dbraw/zinc/45/03/31/1059450331.db2.gz UGKVNLVYOPJJNH-UHFFFAOYSA-N 1 0 510.616 3.497 20 0 KGADRO COc1ccccc1[C@H](CNC(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)[NH+]1CCCC1 ZINC000514403521 1059464950 /nfs/dbraw/zinc/46/49/50/1059464950.db2.gz LXEIUDUXEJKPTN-DEOSSOPVSA-N 1 0 501.649 3.252 20 0 KGADRO COc1ccccc1[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)[NH+]1CCCC1 ZINC000514403522 1059465121 /nfs/dbraw/zinc/46/51/21/1059465121.db2.gz LXEIUDUXEJKPTN-XMMPIXPASA-N 1 0 501.649 3.252 20 0 KGADRO CCCn1c(CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514403709 1059473121 /nfs/dbraw/zinc/47/31/21/1059473121.db2.gz ZLQACWRSHKVSIT-UHFFFAOYSA-N 1 0 553.729 3.181 20 0 KGADRO CCCCn1c(N)c(N(CC)C(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)c(=O)[nH]c1=O ZINC000514404163 1059468085 /nfs/dbraw/zinc/46/80/85/1059468085.db2.gz AMFRDBRNQFKNEQ-UHFFFAOYSA-N 1 0 589.788 3.078 20 0 KGADRO Cc1c(NC(=O)CSCC(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000514404367 1059466303 /nfs/dbraw/zinc/46/63/03/1059466303.db2.gz FAZYCTVOAXXPPL-UHFFFAOYSA-N 1 0 521.687 3.458 20 0 KGADRO COc1ccc([C@@H](CNC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)[NH+]2CCCCC2)cc1 ZINC000514404673 1059527073 /nfs/dbraw/zinc/52/70/73/1059527073.db2.gz IDLGQCPNGNMLTA-HHHXNRCGSA-N 1 0 521.706 3.212 20 0 KGADRO COc1ccc([C@H](CNC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)[NH+]2CCCCC2)cc1 ZINC000514404674 1059526849 /nfs/dbraw/zinc/52/68/49/1059526849.db2.gz IDLGQCPNGNMLTA-MHZLTWQESA-N 1 0 521.706 3.212 20 0 KGADRO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)[NH+](C)C)cc1 ZINC000514404779 1059525294 /nfs/dbraw/zinc/52/52/94/1059525294.db2.gz MLGXHKYUKSMOGK-DEOSSOPVSA-N 1 0 515.676 3.230 20 0 KGADRO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)[NH+](C)C)cc1 ZINC000514404780 1059525241 /nfs/dbraw/zinc/52/52/41/1059525241.db2.gz MLGXHKYUKSMOGK-XMMPIXPASA-N 1 0 515.676 3.230 20 0 KGADRO CCCn1c(CCC(=O)N2CCN(c3cc[nH+]cc3)CC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000514404904 1059525083 /nfs/dbraw/zinc/52/50/83/1059525083.db2.gz MZFRCWRECBQWDM-UHFFFAOYSA-N 1 0 512.680 3.153 20 0 KGADRO COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)[NH+]2CCCCC2)cc1 ZINC000514405258 1059522507 /nfs/dbraw/zinc/52/25/07/1059522507.db2.gz UQBVTKVYOCRKMA-RUZDIDTESA-N 1 0 545.702 3.457 20 0 KGADRO COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)[NH+]2CCCCC2)cc1 ZINC000514405259 1059522975 /nfs/dbraw/zinc/52/29/75/1059522975.db2.gz UQBVTKVYOCRKMA-VWLOTQADSA-N 1 0 545.702 3.457 20 0 KGADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc3ccccc3n2CC[NH+](CC)CC)c(=O)[nH]c1=O ZINC000514405380 1059477906 /nfs/dbraw/zinc/47/79/06/1059477906.db2.gz URGXLVZPXHOJHB-UHFFFAOYSA-N 1 0 568.723 3.431 20 0 KGADRO CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000519920141 1059533147 /nfs/dbraw/zinc/53/31/47/1059533147.db2.gz NLGPTESDFIIMOU-BBRMVZONSA-N 1 0 500.008 3.112 20 0 KGADRO CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000519920142 1059533361 /nfs/dbraw/zinc/53/33/61/1059533361.db2.gz NLGPTESDFIIMOU-CJNGLKHVSA-N 1 0 500.008 3.112 20 0 KGADRO CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000519920143 1059533301 /nfs/dbraw/zinc/53/33/01/1059533301.db2.gz NLGPTESDFIIMOU-CZUORRHYSA-N 1 0 500.008 3.112 20 0 KGADRO CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000519920144 1059533219 /nfs/dbraw/zinc/53/32/19/1059533219.db2.gz NLGPTESDFIIMOU-XJKSGUPXSA-N 1 0 500.008 3.112 20 0 KGADRO CCc1cc[n+](C(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=S)Nc2cnn(CC)c2)cc1 ZINC000726178175 1060025956 /nfs/dbraw/zinc/02/59/56/1060025956.db2.gz MGWBCHAUFFYKGD-UHFFFAOYSA-O 1 0 500.670 3.168 20 0 KGADRO Cc1cc(C(=O)C(C(=S)NCc2ccc(S(N)(=O)=O)cc2)[n+]2ccc(N(C)C)cc2)c(C)n1C ZINC000726571028 1060025981 /nfs/dbraw/zinc/02/59/81/1060025981.db2.gz AMVUFHWZGCAHOW-UHFFFAOYSA-O 1 0 500.670 3.355 20 0 KGADRO COc1ccc(C(=O)C(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)[n+]2cccc(CO)c2)cc1 ZINC000916203149 1059551561 /nfs/dbraw/zinc/55/15/61/1059551561.db2.gz ZVUXOCGVRRCTQE-UHFFFAOYSA-O 1 0 500.622 3.049 20 0 KGADRO CC(C)(C)OC(=O)NC1CC[NH+]([C@H]2CCN(C(=O)c3nc4c(Cl)nc5ccccc5n4n3)C2)CC1 ZINC001149978543 1060026498 /nfs/dbraw/zinc/02/64/98/1060026498.db2.gz XLNXALZGCPDMEL-INIZCTEOSA-N 1 0 500.003 3.135 20 0 KGADRO CC(C)(C)OC(=O)NC1CC[NH+]([C@@H]2CCN(C(=O)c3nc4c(Cl)nc5ccccc5n4n3)C2)CC1 ZINC001149978544 1060026317 /nfs/dbraw/zinc/02/63/17/1060026317.db2.gz XLNXALZGCPDMEL-MRXNPFEDSA-N 1 0 500.003 3.135 20 0 KGADRO O=S(=O)(c1c(Cl)nc2sccn21)n1cc(CCNc2ncc3c(n2)C[NH2+]C3)c2ccccc21 ZINC001159626479 1060027076 /nfs/dbraw/zinc/02/70/76/1060027076.db2.gz XJAGKPUZRNVMJO-UHFFFAOYSA-N 1 0 500.009 3.289 20 0 KGADRO [NH3+][C@@H](CCCCNc1nccc2c1NC(=O)CO2)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601161 1060027757 /nfs/dbraw/zinc/02/77/57/1060027757.db2.gz IJWCFRSDXSZADS-IDISGSTGSA-N 1 0 500.555 3.245 20 0 KGADRO [NH3+][C@@H](CCCCNc1nccc2c1NC(=O)CO2)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601162 1060027639 /nfs/dbraw/zinc/02/76/39/1060027639.db2.gz IJWCFRSDXSZADS-KDYSTLNUSA-N 1 0 500.555 3.245 20 0 KGADRO [NH3+][C@@H](CCCCNc1ccc2c(n1)NC(=O)CO2)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601239 1060027585 /nfs/dbraw/zinc/02/75/85/1060027585.db2.gz JWVXNUWDIWTUOC-IDISGSTGSA-N 1 0 500.555 3.245 20 0 KGADRO [NH3+][C@@H](CCCCNc1ccc2c(n1)NC(=O)CO2)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001160601240 1060027711 /nfs/dbraw/zinc/02/77/11/1060027711.db2.gz JWVXNUWDIWTUOC-KDYSTLNUSA-N 1 0 500.555 3.245 20 0 KGADRO COc1cccc(Oc2nc(Cl)ncc2N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c1 ZINC001164718412 720205767 /nfs/dbraw/zinc/20/57/67/720205767.db2.gz LFMFIWOMVWICJK-NRFANRHFSA-N 1 0 500.003 3.276 20 0 KGADRO COc1cccc(Oc2nc(Cl)ncc2N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c1 ZINC001164718413 720206046 /nfs/dbraw/zinc/20/60/46/720206046.db2.gz LFMFIWOMVWICJK-OAQYLSRUSA-N 1 0 500.003 3.276 20 0 KGADRO COc1ccccc1Oc1nc(Cl)ncc1N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1 ZINC001164718524 720205993 /nfs/dbraw/zinc/20/59/93/720205993.db2.gz MWUWRCQAFXKVEM-IBGZPJMESA-N 1 0 500.003 3.276 20 0 KGADRO COc1ccccc1Oc1nc(Cl)ncc1N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1 ZINC001164718525 720206350 /nfs/dbraw/zinc/20/63/50/720206350.db2.gz MWUWRCQAFXKVEM-LJQANCHMSA-N 1 0 500.003 3.276 20 0 KGADRO COc1ccc(Oc2nc(Cl)ncc2N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)cc1 ZINC001164720209 720205955 /nfs/dbraw/zinc/20/59/55/720205955.db2.gz WVADASYFVTYMDN-NRFANRHFSA-N 1 0 500.003 3.276 20 0 KGADRO COc1ccc(Oc2nc(Cl)ncc2N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)cc1 ZINC001164720214 720205725 /nfs/dbraw/zinc/20/57/25/720205725.db2.gz WVADASYFVTYMDN-OAQYLSRUSA-N 1 0 500.003 3.276 20 0 KGADRO O=S(=O)(c1c(Cl)nc2sccn21)n1cc(CCNc2cc3c(nn2)C[NH2+]C3)c2ccccc21 ZINC001170713035 1059578228 /nfs/dbraw/zinc/57/82/28/1059578228.db2.gz OETQMHIYRJFYKP-UHFFFAOYSA-N 1 0 500.009 3.289 20 0 KGADRO COC(=O)[C@H](Cc1ccc(O/C(=C\[C@H](O)C(F)(F)F)c2cccs2)cc1)NC(=O)[C@@H]([NH3+])C(C)C ZINC001218438560 1060028381 /nfs/dbraw/zinc/02/83/81/1060028381.db2.gz LDZZOZSIODMPEB-OZCJIYSLSA-N 1 0 500.539 3.275 20 0 KGADRO COC(=O)[C@H](Cc1ccc(O/C(=C\[C@@H](O)C(F)(F)F)c2cccs2)cc1)NC(=O)[C@@H]([NH3+])C(C)C ZINC001218438578 1060028338 /nfs/dbraw/zinc/02/83/38/1060028338.db2.gz LDZZOZSIODMPEB-QUYPWGIXSA-N 1 0 500.539 3.275 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)[C@@H]1CCc2nc[nH]c2C1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738728 1060028838 /nfs/dbraw/zinc/02/88/38/1060028838.db2.gz GUJIFIRFJZHGAH-CLAHJSNCSA-N 1 0 500.599 3.052 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)[C@H]1CCc2nc[nH]c2C1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738729 1060029299 /nfs/dbraw/zinc/02/92/99/1060029299.db2.gz GUJIFIRFJZHGAH-HPYKGQJFSA-N 1 0 500.599 3.052 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)[C@H]1CCc2nc[nH]c2C1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738730 1060029004 /nfs/dbraw/zinc/02/90/04/1060029004.db2.gz GUJIFIRFJZHGAH-ULNHTAIJSA-N 1 0 500.599 3.052 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)[C@@H]1CCc2nc[nH]c2C1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738731 1060029123 /nfs/dbraw/zinc/02/91/23/1060029123.db2.gz GUJIFIRFJZHGAH-WNARCLILSA-N 1 0 500.599 3.052 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)Cc1ccc(CO)cc1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738858 1060029360 /nfs/dbraw/zinc/02/93/60/1060029360.db2.gz JJRLZFWRQUKPOS-FREGXXQWSA-N 1 0 500.595 3.258 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)Cc1ccc(CO)cc1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220738859 1060029210 /nfs/dbraw/zinc/02/92/10/1060029210.db2.gz JJRLZFWRQUKPOS-YZNIXAGQSA-N 1 0 500.595 3.258 20 0 KGADRO Nc1ccc(CCC(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cn1 ZINC001220738878 1060028928 /nfs/dbraw/zinc/02/89/28/1060028928.db2.gz JTASTCQBXPUTPZ-OUTSHDOLSA-N 1 0 500.599 3.133 20 0 KGADRO Nc1ccc(CCC(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cn1 ZINC001220738879 1060029249 /nfs/dbraw/zinc/02/92/49/1060029249.db2.gz JTASTCQBXPUTPZ-PWUYWRBVSA-N 1 0 500.599 3.133 20 0 KGADRO C[C@](O)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220738968 1060029946 /nfs/dbraw/zinc/02/99/46/1060029946.db2.gz LJSPSPYJARREEH-GHQLXFMHSA-N 1 0 500.595 3.431 20 0 KGADRO C[C@@](O)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220738969 1060029721 /nfs/dbraw/zinc/02/97/21/1060029721.db2.gz LJSPSPYJARREEH-NLWFUCQPSA-N 1 0 500.595 3.431 20 0 KGADRO C[C@@](O)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220738970 1060029640 /nfs/dbraw/zinc/02/96/40/1060029640.db2.gz LJSPSPYJARREEH-PUFWETDBSA-N 1 0 500.595 3.431 20 0 KGADRO C[C@](O)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccc1 ZINC001220738971 1060029865 /nfs/dbraw/zinc/02/98/65/1060029865.db2.gz LJSPSPYJARREEH-QPLJZLFBSA-N 1 0 500.595 3.431 20 0 KGADRO CN(CC(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccn1 ZINC001220739274 1060029765 /nfs/dbraw/zinc/02/97/65/1060029765.db2.gz RVGLHBAYUBRAHB-OUTSHDOLSA-N 1 0 500.599 3.055 20 0 KGADRO CN(CC(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21)c1ccccn1 ZINC001220739275 1060029987 /nfs/dbraw/zinc/02/99/87/1060029987.db2.gz RVGLHBAYUBRAHB-PWUYWRBVSA-N 1 0 500.599 3.055 20 0 KGADRO C[C@@H](Nc1cccnc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739336 1060029684 /nfs/dbraw/zinc/02/96/84/1060029684.db2.gz TWWXUJLNXPBQKG-ATVOGRQSSA-N 1 0 500.599 3.419 20 0 KGADRO C[C@@H](Nc1cccnc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739337 1060029908 /nfs/dbraw/zinc/02/99/08/1060029908.db2.gz TWWXUJLNXPBQKG-OKMGNEIESA-N 1 0 500.599 3.419 20 0 KGADRO C[C@H](Nc1cccnc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739338 1060030041 /nfs/dbraw/zinc/03/00/41/1060030041.db2.gz TWWXUJLNXPBQKG-TVIOGVOPSA-N 1 0 500.599 3.419 20 0 KGADRO C[C@H](Nc1cccnc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739339 1060029827 /nfs/dbraw/zinc/02/98/27/1060029827.db2.gz TWWXUJLNXPBQKG-VRKFOXNMSA-N 1 0 500.599 3.419 20 0 KGADRO CC(C)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21)c1cnccn1 ZINC001220739360 1060030372 /nfs/dbraw/zinc/03/03/72/1060030372.db2.gz UCAIPMHTXSOUFH-HOFKKMOUSA-N 1 0 500.599 3.291 20 0 KGADRO CC(C)(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21)c1cnccn1 ZINC001220739361 1060030572 /nfs/dbraw/zinc/03/05/72/1060030572.db2.gz UCAIPMHTXSOUFH-WNCULLNHSA-N 1 0 500.599 3.291 20 0 KGADRO Nc1cncc(CCC(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)c1 ZINC001220739410 1060030531 /nfs/dbraw/zinc/03/05/31/1060030531.db2.gz VACZNUYYANZVPH-ABYGYWHVSA-N 1 0 500.599 3.133 20 0 KGADRO Nc1cncc(CCC(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)c1 ZINC001220739411 1060030673 /nfs/dbraw/zinc/03/06/73/1060030673.db2.gz VACZNUYYANZVPH-SVEHJYQDSA-N 1 0 500.599 3.133 20 0 KGADRO CN(C)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001220740996 1060030799 /nfs/dbraw/zinc/03/07/99/1060030799.db2.gz AOPSFSMNVYIFLN-CUBQBAPOSA-N 1 0 500.599 3.298 20 0 KGADRO CN(C)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)nc1 ZINC001220740997 1060030714 /nfs/dbraw/zinc/03/07/14/1060030714.db2.gz AOPSFSMNVYIFLN-RBJSKKJNSA-N 1 0 500.599 3.298 20 0 KGADRO Cn1nc2c(c1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c3ccccc3-c3ccccc31)CCC2 ZINC001220741096 1060030757 /nfs/dbraw/zinc/03/07/57/1060030757.db2.gz DSJRCUVAEAWVAD-FIPFOOKPSA-N 1 0 500.599 3.059 20 0 KGADRO Cn1nc2c(c1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c3ccccc3-c3ccccc31)CCC2 ZINC001220741097 1060030416 /nfs/dbraw/zinc/03/04/16/1060030416.db2.gz DSJRCUVAEAWVAD-NEKDWFFYSA-N 1 0 500.599 3.059 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1ccc(CCO)cc1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741182 1060031387 /nfs/dbraw/zinc/03/13/87/1060031387.db2.gz HBWKCOOPYZZBOV-LITSAYRRSA-N 1 0 500.595 3.372 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1ccc(CCO)cc1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741183 1060031561 /nfs/dbraw/zinc/03/15/61/1060031561.db2.gz HBWKCOOPYZZBOV-WNJJXGMVSA-N 1 0 500.595 3.372 20 0 KGADRO CN(C)c1cccnc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741411 1060031598 /nfs/dbraw/zinc/03/15/98/1060031598.db2.gz ODUTVRIZOCERLR-FIPFOOKPSA-N 1 0 500.599 3.298 20 0 KGADRO CN(C)c1cccnc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741412 1060031642 /nfs/dbraw/zinc/03/16/42/1060031642.db2.gz ODUTVRIZOCERLR-NEKDWFFYSA-N 1 0 500.599 3.298 20 0 KGADRO CN(C)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)cn1 ZINC001220741450 1060031347 /nfs/dbraw/zinc/03/13/47/1060031347.db2.gz OYOPEDKQYWEKEX-CUBQBAPOSA-N 1 0 500.599 3.298 20 0 KGADRO CN(C)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)cn1 ZINC001220741451 1060031522 /nfs/dbraw/zinc/03/15/22/1060031522.db2.gz OYOPEDKQYWEKEX-RBJSKKJNSA-N 1 0 500.599 3.298 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1nccn1CC1CC1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741467 1060031480 /nfs/dbraw/zinc/03/14/80/1060031480.db2.gz PPWWLKJZSKGKBM-IGKIAQTJSA-N 1 0 500.599 3.444 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1nccn1CC1CC1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741468 1060031434 /nfs/dbraw/zinc/03/14/34/1060031434.db2.gz PPWWLKJZSKGKBM-RPLLCQBOSA-N 1 0 500.599 3.444 20 0 KGADRO CN(C)c1cccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C2c3ccccc3-c3ccccc32)n1 ZINC001220742011 1060031302 /nfs/dbraw/zinc/03/13/02/1060031302.db2.gz SQEVHCUBOZVYEN-FIPFOOKPSA-N 1 0 500.599 3.298 20 0 KGADRO CN(C)c1cccc(C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C2c3ccccc3-c3ccccc32)n1 ZINC001220742012 1060031258 /nfs/dbraw/zinc/03/12/58/1060031258.db2.gz SQEVHCUBOZVYEN-NEKDWFFYSA-N 1 0 500.599 3.298 20 0 KGADRO Cn1nc(C2CC2)cc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742617 1060032093 /nfs/dbraw/zinc/03/20/93/1060032093.db2.gz YDQSBYOQBUOSBV-FIPFOOKPSA-N 1 0 500.599 3.448 20 0 KGADRO Cn1nc(C2CC2)cc1C(=O)NCCCC[C@H]([NH3+])C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742618 1060032059 /nfs/dbraw/zinc/03/20/59/1060032059.db2.gz YDQSBYOQBUOSBV-NEKDWFFYSA-N 1 0 500.599 3.448 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1cn2c(n1)CCCC2)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742745 1060032133 /nfs/dbraw/zinc/03/21/33/1060032133.db2.gz ZMTQXFNPBRLRRE-FIPFOOKPSA-N 1 0 500.599 3.370 20 0 KGADRO [NH3+][C@@H](CCCCNC(=O)c1cn2c(n1)CCCC2)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742748 1060032016 /nfs/dbraw/zinc/03/20/16/1060032016.db2.gz ZMTQXFNPBRLRRE-NEKDWFFYSA-N 1 0 500.599 3.370 20 0 KGADRO NS(=O)(=O)c1ccc(CNC(=S)C(C(=O)c2ccc3c(c2)OCO3)[n+]2cccc(CO)c2)cc1 ZINC001318164814 1060033349 /nfs/dbraw/zinc/03/33/49/1060033349.db2.gz ALBZKNDCVCTNBQ-UHFFFAOYSA-O 1 0 500.578 3.075 20 0 KGADRO