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(N2CCN(CC)CC2)c(NC(=O)c2cncc(Br)c2)c1 ZINC000015356744 1059008384 /nfs/dbraw/zinc/00/83/84/1059008384.db2.gz BDYPQXONBSDROG-UHFFFAOYSA-N 0 1 524.485 3.269 20 0 KGADMN COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N(C)C1CCN(Cc2ncc(C)c(OC)c2C)CC1 ZINC000485387293 1059543336 /nfs/dbraw/zinc/54/33/36/1059543336.db2.gz YFPGLCPANTWTCQ-UHFFFAOYSA-N 0 1 500.003 3.081 20 0 KGADMN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)N3CCCC3)CC2)cc1 ZINC000514291262 1059139184 /nfs/dbraw/zinc/13/91/84/1059139184.db2.gz CMRXAWUXSMEHAQ-RUZDIDTESA-N 0 1 515.676 3.448 20 0 KGADMN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)N3CCCC3)CC2)cc1 ZINC000514291263 1059139149 /nfs/dbraw/zinc/13/91/49/1059139149.db2.gz CMRXAWUXSMEHAQ-VWLOTQADSA-N 0 1 515.676 3.448 20 0 KGADMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1 ZINC000514291651 1059260972 /nfs/dbraw/zinc/26/09/72/1059260972.db2.gz HZVHKDVHAJVESZ-UHFFFAOYSA-N 0 1 536.058 3.416 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccccc1OC)N1CCCC1)n2C ZINC000514291735 1059260362 /nfs/dbraw/zinc/26/03/62/1059260362.db2.gz GUHGEFPTQLFZFQ-RUZDIDTESA-N 0 1 541.718 3.498 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccccc1OC)N1CCCC1)n2C ZINC000514291736 1059260200 /nfs/dbraw/zinc/26/02/00/1059260200.db2.gz GUHGEFPTQLFZFQ-VWLOTQADSA-N 0 1 541.718 3.498 20 0 KGADMN CC1CCN([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2cccs2)CC1 ZINC000514293476 1059171040 /nfs/dbraw/zinc/17/10/40/1059171040.db2.gz RCQIRSQNRBSNNY-HSZRJFAPSA-N 0 1 520.721 3.038 20 0 KGADMN CC1CCN([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2cccs2)CC1 ZINC000514293480 1059170952 /nfs/dbraw/zinc/17/09/52/1059170952.db2.gz RCQIRSQNRBSNNY-QHCPKHFHSA-N 0 1 520.721 3.038 20 0 KGADMN CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c(=O)[nH]c1=O ZINC000514293657 1059169268 /nfs/dbraw/zinc/16/92/68/1059169268.db2.gz UQTOSHLLMOKUPF-DEOSSOPVSA-N 0 1 570.735 3.452 20 0 KGADMN CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c(=O)[nH]c1=O ZINC000514293658 1059169214 /nfs/dbraw/zinc/16/92/14/1059169214.db2.gz UQTOSHLLMOKUPF-XMMPIXPASA-N 0 1 570.735 3.452 20 0 KGADMN COCCn1c(SCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)nnc1-c1ccncc1 ZINC000514293825 1059162750 /nfs/dbraw/zinc/16/27/50/1059162750.db2.gz WOSAHENQFKNGSM-HSZRJFAPSA-N 0 1 510.664 3.431 20 0 KGADMN COCCn1c(SCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)nnc1-c1ccncc1 ZINC000514293826 1059162783 /nfs/dbraw/zinc/16/27/83/1059162783.db2.gz WOSAHENQFKNGSM-QHCPKHFHSA-N 0 1 510.664 3.431 20 0 KGADMN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3OC)N3CCCC3)CC2)cc1 ZINC000514294142 1059178580 /nfs/dbraw/zinc/17/85/80/1059178580.db2.gz WQBYERCSIFPGML-RUZDIDTESA-N 0 1 543.686 3.226 20 0 KGADMN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3OC)N3CCCC3)CC2)cc1 ZINC000514294143 1059178605 /nfs/dbraw/zinc/17/86/05/1059178605.db2.gz WQBYERCSIFPGML-VWLOTQADSA-N 0 1 543.686 3.226 20 0 KGADMN COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)N2CCCC2)c1 ZINC000514294740 1059193262 /nfs/dbraw/zinc/19/32/62/1059193262.db2.gz BCYSKGPHIMWHPP-AREMUKBSSA-N 0 1 513.660 3.252 20 0 KGADMN COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)N2CCCC2)c1 ZINC000514294741 1059193306 /nfs/dbraw/zinc/19/33/06/1059193306.db2.gz BCYSKGPHIMWHPP-SANMLTNESA-N 0 1 513.660 3.252 20 0 KGADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2coc3cc(C)ccc23)CC1 ZINC000514295264 1059189473 /nfs/dbraw/zinc/18/94/73/1059189473.db2.gz DVOGSQPVXSPHDA-UHFFFAOYSA-N 0 1 526.659 3.085 20 0 KGADMN O=C(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000514295279 1059189482 /nfs/dbraw/zinc/18/94/82/1059189482.db2.gz BHVWXXRIQGVOLU-IBGZPJMESA-N 0 1 512.415 3.258 20 0 KGADMN O=C(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000514295280 1059189452 /nfs/dbraw/zinc/18/94/52/1059189452.db2.gz BHVWXXRIQGVOLU-LJQANCHMSA-N 0 1 512.415 3.258 20 0 KGADMN COc1ccc(C(=O)N2CCC(C(=O)N(C)C)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000514295284 1059195920 /nfs/dbraw/zinc/19/59/20/1059195920.db2.gz BIXRECWEPWJWEK-UHFFFAOYSA-N 0 1 524.437 3.199 20 0 KGADMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000514295526 1059204413 /nfs/dbraw/zinc/20/44/13/1059204413.db2.gz CAPWUZSHUSZJMI-KRWDZBQOSA-N 0 1 550.486 3.406 20 0 KGADMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000514295530 1059204280 /nfs/dbraw/zinc/20/42/80/1059204280.db2.gz CAPWUZSHUSZJMI-QGZVFWFLSA-N 0 1 550.486 3.406 20 0 KGADMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000514295588 1059204802 /nfs/dbraw/zinc/20/48/02/1059204802.db2.gz COCSYSWVXLWIJV-UHFFFAOYSA-N 0 1 502.014 3.282 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295809 1059202051 /nfs/dbraw/zinc/20/20/51/1059202051.db2.gz FTXZCOINPUXOOI-ACRUOGEOSA-N 0 1 561.682 3.350 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295810 1059202165 /nfs/dbraw/zinc/20/21/65/1059202165.db2.gz FTXZCOINPUXOOI-HBMCJLEFSA-N 0 1 561.682 3.350 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc1 ZINC000514295811 1059202088 /nfs/dbraw/zinc/20/20/88/1059202088.db2.gz FTXZCOINPUXOOI-NJYVYQBISA-N 0 1 561.682 3.350 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295812 1059202005 /nfs/dbraw/zinc/20/20/05/1059202005.db2.gz FTXZCOINPUXOOI-QHAWAJNXSA-N 0 1 561.682 3.350 20 0 KGADMN O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccco1)N1CCCCC1 ZINC000514295911 1059202719 /nfs/dbraw/zinc/20/27/19/1059202719.db2.gz GMJXGOSLGBWLIA-RUZDIDTESA-N 0 1 580.773 3.246 20 0 KGADMN O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000514295913 1059202543 /nfs/dbraw/zinc/20/25/43/1059202543.db2.gz GMJXGOSLGBWLIA-VWLOTQADSA-N 0 1 580.773 3.246 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000514296094 1059198735 /nfs/dbraw/zinc/19/87/35/1059198735.db2.gz GCPPHPTYLVOTFQ-UHFFFAOYSA-N 0 1 521.583 3.373 20 0 KGADMN O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514296178 1059197828 /nfs/dbraw/zinc/19/78/28/1059197828.db2.gz GQQLLQPVOSGTDO-UHFFFAOYSA-N 0 1 501.634 3.257 20 0 KGADMN O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514296204 1059197775 /nfs/dbraw/zinc/19/77/75/1059197775.db2.gz NBWDHHKJJSLZIF-HSZRJFAPSA-N 0 1 534.078 3.465 20 0 KGADMN O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514296208 1059197795 /nfs/dbraw/zinc/19/77/95/1059197795.db2.gz NBWDHHKJJSLZIF-QHCPKHFHSA-N 0 1 534.078 3.465 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccc(C)c(F)c2)c(C(=O)OC)c1C ZINC000514296367 1059215723 /nfs/dbraw/zinc/21/57/23/1059215723.db2.gz KFNWKWCFTKXOKI-HNNXBMFYSA-N 0 1 532.637 3.116 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccc(C)c(F)c2)c(C(=O)OC)c1C ZINC000514296371 1059216059 /nfs/dbraw/zinc/21/60/59/1059216059.db2.gz KFNWKWCFTKXOKI-OAHLLOKOSA-N 0 1 532.637 3.116 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296449 1059215041 /nfs/dbraw/zinc/21/50/41/1059215041.db2.gz LVGPPJCNNDUMMD-CRAIPNDOSA-N 0 1 556.728 3.167 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296450 1059214882 /nfs/dbraw/zinc/21/48/82/1059214882.db2.gz LVGPPJCNNDUMMD-MAUKXSAKSA-N 0 1 556.728 3.167 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296451 1059215137 /nfs/dbraw/zinc/21/51/37/1059215137.db2.gz LVGPPJCNNDUMMD-QAPCUYQASA-N 0 1 556.728 3.167 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296452 1059215097 /nfs/dbraw/zinc/21/50/97/1059215097.db2.gz LVGPPJCNNDUMMD-YJBOKZPZSA-N 0 1 556.728 3.167 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2cccc(Cl)c2)c(C(=O)OC)c1C ZINC000514296458 1059214974 /nfs/dbraw/zinc/21/49/74/1059214974.db2.gz MBSYYUOZUVXNTF-AWEZNQCLSA-N 0 1 535.065 3.322 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2cccc(Cl)c2)c(C(=O)OC)c1C ZINC000514296459 1059215012 /nfs/dbraw/zinc/21/50/12/1059215012.db2.gz MBSYYUOZUVXNTF-CQSZACIVSA-N 0 1 535.065 3.322 20 0 KGADMN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 ZINC000514296693 1059213344 /nfs/dbraw/zinc/21/33/44/1059213344.db2.gz KBLRJWNTGTYOPD-HSZRJFAPSA-N 0 1 531.704 3.148 20 0 KGADMN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 ZINC000514296695 1059213510 /nfs/dbraw/zinc/21/35/10/1059213510.db2.gz KBLRJWNTGTYOPD-QHCPKHFHSA-N 0 1 531.704 3.148 20 0 KGADMN Cc1ccc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 ZINC000514296698 1059213454 /nfs/dbraw/zinc/21/34/54/1059213454.db2.gz KBVRSVLOHNOKQQ-UHFFFAOYSA-N 0 1 508.540 3.066 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2cc(Cl)ccc2OC)c(C(=O)OC)c1C ZINC000514296806 1059210270 /nfs/dbraw/zinc/21/02/70/1059210270.db2.gz OHQDFBAMWAUNQK-CYBMUJFWSA-N 0 1 565.091 3.330 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2cc(Cl)ccc2OC)c(C(=O)OC)c1C ZINC000514296810 1059210847 /nfs/dbraw/zinc/21/08/47/1059210847.db2.gz OHQDFBAMWAUNQK-ZDUSSCGKSA-N 0 1 565.091 3.330 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000514296987 1059209289 /nfs/dbraw/zinc/20/92/89/1059209289.db2.gz LWMQZGKJUUVGGH-UHFFFAOYSA-N 0 1 521.583 3.373 20 0 KGADMN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297209 1059206925 /nfs/dbraw/zinc/20/69/25/1059206925.db2.gz QQFICVTYQVUKPI-DYESRHJHSA-N 0 1 586.132 3.479 20 0 KGADMN COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297210 1059206991 /nfs/dbraw/zinc/20/69/91/1059206991.db2.gz QQFICVTYQVUKPI-LAUBAEHRSA-N 0 1 586.132 3.479 20 0 KGADMN COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297212 1059207031 /nfs/dbraw/zinc/20/70/31/1059207031.db2.gz QQFICVTYQVUKPI-UTKZUKDTSA-N 0 1 586.132 3.479 20 0 KGADMN COc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297213 1059206792 /nfs/dbraw/zinc/20/67/92/1059206792.db2.gz QQFICVTYQVUKPI-UWJYYQICSA-N 0 1 586.132 3.479 20 0 KGADMN CCCN(CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)CC(=O)Nc1ccccc1OC ZINC000514297233 1059207624 /nfs/dbraw/zinc/20/76/24/1059207624.db2.gz OXTQLXAPTAYFTG-UHFFFAOYSA-N 0 1 511.044 3.278 20 0 KGADMN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccc(OC)c3)N3CCCC3)CC2)cc1 ZINC000514297329 1059217856 /nfs/dbraw/zinc/21/78/56/1059217856.db2.gz UYSOPDDAGBZMHH-AREMUKBSSA-N 0 1 543.686 3.226 20 0 KGADMN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccc(OC)c3)N3CCCC3)CC2)cc1 ZINC000514297333 1059217983 /nfs/dbraw/zinc/21/79/83/1059217983.db2.gz UYSOPDDAGBZMHH-SANMLTNESA-N 0 1 543.686 3.226 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N(C)Cc2ccccc2Cl)c(C(=O)OC)c1C ZINC000514297404 1059226194 /nfs/dbraw/zinc/22/61/94/1059226194.db2.gz UCEKAVOUDJARER-INIZCTEOSA-N 0 1 563.119 3.342 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N(C)Cc2ccccc2Cl)c(C(=O)OC)c1C ZINC000514297407 1059226155 /nfs/dbraw/zinc/22/61/55/1059226155.db2.gz UCEKAVOUDJARER-MRXNPFEDSA-N 0 1 563.119 3.342 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1Br ZINC000514297455 1059226968 /nfs/dbraw/zinc/22/69/68/1059226968.db2.gz UIRFIQOMEZQBBG-CALCHBBNSA-N 0 1 580.457 3.381 20 0 KGADMN COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)N2CCCC2)c1 ZINC000514297526 1059227566 /nfs/dbraw/zinc/22/75/66/1059227566.db2.gz XVCZATOSBCWQRC-DFIYOIEZSA-N 0 1 501.649 3.060 20 0 KGADMN COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)N2CCCC2)c1 ZINC000514297527 1059227443 /nfs/dbraw/zinc/22/74/43/1059227443.db2.gz XVCZATOSBCWQRC-FHAGJXEFSA-N 0 1 501.649 3.060 20 0 KGADMN COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)N2CCCC2)c1 ZINC000514297528 1059227608 /nfs/dbraw/zinc/22/76/08/1059227608.db2.gz XVCZATOSBCWQRC-OHUGHZGNSA-N 0 1 501.649 3.060 20 0 KGADMN COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)N2CCCC2)c1 ZINC000514297606 1059224521 /nfs/dbraw/zinc/22/45/21/1059224521.db2.gz XVCZATOSBCWQRC-RLSLOFABSA-N 0 1 501.649 3.060 20 0 KGADMN C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)cc2)C1 ZINC000514297687 1059220896 /nfs/dbraw/zinc/22/08/96/1059220896.db2.gz QWESIYLTQGUSKS-HNNXBMFYSA-N 0 1 519.567 3.200 20 0 KGADMN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)cc2)C1 ZINC000514297689 1059220864 /nfs/dbraw/zinc/22/08/64/1059220864.db2.gz QWESIYLTQGUSKS-OAHLLOKOSA-N 0 1 519.567 3.200 20 0 KGADMN 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CCCCn1c(CCC(=O)NC[C@H](c2cccs2)N(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000514394822 1059512797 /nfs/dbraw/zinc/51/27/97/1059512797.db2.gz UARMTWYHGBMBIK-OAQYLSRUSA-N 0 1 505.710 3.500 20 0 KGADMN CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1ccccc1Cl ZINC000514394875 1059511601 /nfs/dbraw/zinc/51/16/01/1059511601.db2.gz VKKAMKYSUWWAPQ-DEOSSOPVSA-N 0 1 521.083 3.006 20 0 KGADMN CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)c1ccccc1Cl ZINC000514394876 1059511661 /nfs/dbraw/zinc/51/16/61/1059511661.db2.gz VKKAMKYSUWWAPQ-XMMPIXPASA-N 0 1 521.083 3.006 20 0 KGADMN COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@H](C)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000514395350 1059505720 /nfs/dbraw/zinc/50/57/20/1059505720.db2.gz IRHXBXSTGQWPLO-DENIHFKCSA-N 0 1 538.670 3.091 20 0 KGADMN COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@H](C)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000514395351 1059505320 /nfs/dbraw/zinc/50/53/20/1059505320.db2.gz IRHXBXSTGQWPLO-KNQAVFIVSA-N 0 1 538.670 3.091 20 0 KGADMN COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@@H](C)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000514395352 1059505072 /nfs/dbraw/zinc/50/50/72/1059505072.db2.gz IRHXBXSTGQWPLO-SIKLNZKXSA-N 0 1 538.670 3.091 20 0 KGADMN COCCCn1c(=O)c2ccc(C(=O)OC)cc2nc1S[C@@H](C)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000514395353 1059505259 /nfs/dbraw/zinc/50/52/59/1059505259.db2.gz IRHXBXSTGQWPLO-UGKGYDQZSA-N 0 1 538.670 3.091 20 0 KGADMN O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)N1CCN(Cc2ccc(Br)s2)CC1 ZINC000514401029 1059433425 /nfs/dbraw/zinc/43/34/25/1059433425.db2.gz JIACHBYIGKQWOQ-UHFFFAOYSA-N 0 1 519.509 3.183 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N(Cc2ccc(OC)cc2)C2CC2)c(C(=O)OC)c1C ZINC000514401576 1059448473 /nfs/dbraw/zinc/44/84/73/1059448473.db2.gz ZVYLPVWFVCOBSU-IBGZPJMESA-N 0 1 584.738 3.230 20 0 KGADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N(Cc2ccc(OC)cc2)C2CC2)c(C(=O)OC)c1C ZINC000514401577 1059448389 /nfs/dbraw/zinc/44/83/89/1059448389.db2.gz ZVYLPVWFVCOBSU-LJQANCHMSA-N 0 1 584.738 3.230 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(F)cc2Cl)c1 ZINC000514401677 1059445795 /nfs/dbraw/zinc/44/57/95/1059445795.db2.gz BVKYTCKBHIIPEI-UHFFFAOYSA-N 0 1 506.021 3.147 20 0 KGADMN O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000514402045 1059439988 /nfs/dbraw/zinc/43/99/88/1059439988.db2.gz KQWCKMJPSWDRCT-UHFFFAOYSA-N 0 1 510.582 3.236 20 0 KGADMN CCn1c(CCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514402142 1059439223 /nfs/dbraw/zinc/43/92/23/1059439223.db2.gz GJOXXSLPEKMFFP-UHFFFAOYSA-N 0 1 574.147 3.444 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c1 ZINC000514402411 1059462645 /nfs/dbraw/zinc/46/26/45/1059462645.db2.gz IMEVSFDZBUNCQT-UHFFFAOYSA-N 0 1 633.837 3.101 20 0 KGADMN COc1ccc([C@H](CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)N2CCCC2)cc1 ZINC000514402783 1059459307 /nfs/dbraw/zinc/45/93/07/1059459307.db2.gz NHBSEENMJHWCDZ-DEOSSOPVSA-N 0 1 537.686 3.118 20 0 KGADMN COc1ccc([C@@H](CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)N2CCCC2)cc1 ZINC000514402784 1059459381 /nfs/dbraw/zinc/45/93/81/1059459381.db2.gz NHBSEENMJHWCDZ-XMMPIXPASA-N 0 1 537.686 3.118 20 0 KGADMN CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000514402955 1059456009 /nfs/dbraw/zinc/45/60/09/1059456009.db2.gz UGTGWDFEXYNFPI-UHFFFAOYSA-N 0 1 510.638 3.175 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)c1 ZINC000514403211 1059451299 /nfs/dbraw/zinc/45/12/99/1059451299.db2.gz XGTCYEKMOWFSOZ-UHFFFAOYSA-N 0 1 609.815 3.150 20 0 KGADMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)CSc3nnnn3C3CCCC3)ccc2OC)cc1 ZINC000514403482 1059464389 /nfs/dbraw/zinc/46/43/89/1059464389.db2.gz ZCVKDIKZXHLNPD-UHFFFAOYSA-N 0 1 518.621 3.337 20 0 KGADMN COc1ccccc1[C@H](CNC(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)N1CCCC1 ZINC000514403521 1059464972 /nfs/dbraw/zinc/46/49/72/1059464972.db2.gz LXEIUDUXEJKPTN-DEOSSOPVSA-N 0 1 501.649 3.252 20 0 KGADMN COc1ccccc1[C@@H](CNC(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)N1CCCC1 ZINC000514403522 1059465136 /nfs/dbraw/zinc/46/51/36/1059465136.db2.gz LXEIUDUXEJKPTN-XMMPIXPASA-N 0 1 501.649 3.252 20 0 KGADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1 ZINC000514404318 1059467091 /nfs/dbraw/zinc/46/70/91/1059467091.db2.gz BQJLIHOAKINFNU-UHFFFAOYSA-N 0 1 537.582 3.253 20 0 KGADMN CCc1cccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514404431 1059530494 /nfs/dbraw/zinc/53/04/94/1059530494.db2.gz HDOVKQZWYBQXHW-INIZCTEOSA-N 0 1 528.674 3.231 20 0 KGADMN CCc1cccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514404432 1059530394 /nfs/dbraw/zinc/53/03/94/1059530394.db2.gz HDOVKQZWYBQXHW-MRXNPFEDSA-N 0 1 528.674 3.231 20 0 KGADMN COc1ccc([C@@H](CNC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCCC2)cc1 ZINC000514404673 1059527089 /nfs/dbraw/zinc/52/70/89/1059527089.db2.gz IDLGQCPNGNMLTA-HHHXNRCGSA-N 0 1 521.706 3.212 20 0 KGADMN COc1ccc([C@H](CNC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCCC2)cc1 ZINC000514404674 1059526868 /nfs/dbraw/zinc/52/68/68/1059526868.db2.gz IDLGQCPNGNMLTA-MHZLTWQESA-N 0 1 521.706 3.212 20 0 KGADMN COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N2CCCCC2)cc1 ZINC000514405258 1059522545 /nfs/dbraw/zinc/52/25/45/1059522545.db2.gz UQBVTKVYOCRKMA-RUZDIDTESA-N 0 1 545.702 3.457 20 0 KGADMN COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N2CCCCC2)cc1 ZINC000514405259 1059522991 /nfs/dbraw/zinc/52/29/91/1059522991.db2.gz UQBVTKVYOCRKMA-VWLOTQADSA-N 0 1 545.702 3.457 20 0 KGADMN CC(C)(C)OC(=O)NC1CCN([C@H]2CCN(C(=O)c3nc4c(Cl)nc5ccccc5n4n3)C2)CC1 ZINC001149978543 1060026518 /nfs/dbraw/zinc/02/65/18/1060026518.db2.gz XLNXALZGCPDMEL-INIZCTEOSA-N 0 1 500.003 3.135 20 0 KGADMN CC(C)(C)OC(=O)NC1CCN([C@@H]2CCN(C(=O)c3nc4c(Cl)nc5ccccc5n4n3)C2)CC1 ZINC001149978544 1060026338 /nfs/dbraw/zinc/02/63/38/1060026338.db2.gz XLNXALZGCPDMEL-MRXNPFEDSA-N 0 1 500.003 3.135 20 0 KGADMN CCOC(=O)N1CCC(N(CCNC(=O)c2ccccc2C)c2nc(Cl)nc3[nH]c(C)nc32)CC1 ZINC001155728119 1060026941 /nfs/dbraw/zinc/02/69/41/1060026941.db2.gz WTEQRFWGPBIWJA-UHFFFAOYSA-N 0 1 500.003 3.480 20 0 KGADMN O=S(=O)(c1c(Cl)nc2sccn21)n1cc(CCNc2ncc3c(n2)CNC3)c2ccccc21 ZINC001159626479 1060027113 /nfs/dbraw/zinc/02/71/13/1060027113.db2.gz XJAGKPUZRNVMJO-UHFFFAOYSA-N 0 1 500.009 3.289 20 0 KGADMN O=S(=O)(c1c(Cl)nc2sccn21)n1cc(CCNc2cc3c(nn2)CNC3)c2ccccc21 ZINC001170713035 1059578249 /nfs/dbraw/zinc/57/82/49/1059578249.db2.gz OETQMHIYRJFYKP-UHFFFAOYSA-N 0 1 500.009 3.289 20 0 KGADMN CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)NCCCc3nc4ccc(Cl)cc4[nH]3)cn2)CC1 ZINC001194826330 1059655549 /nfs/dbraw/zinc/65/55/49/1059655549.db2.gz WIRDNMAZHWGPGG-UHFFFAOYSA-N 0 1 500.003 3.426 20 0 KGADMN