smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2Cl)c1 ZINC000000855876 551550329 /nfs/dbraw/zinc/55/03/29/551550329.db2.gz CLCLADVTSRTGNO-UHFFFAOYSA-N -2 1 509.765 4.854 50 0 KJAAML Cc1cccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)c3cccc4c3c2NC4=O)c1 ZINC000000944113 551588237 /nfs/dbraw/zinc/58/82/37/551588237.db2.gz AVPWPRKDGMSVDH-UHFFFAOYSA-N -2 1 507.593 4.624 50 0 KJAAML Cc1ccccc1[N-]S(=O)(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C)c2cccc3c2c1NC3=O ZINC000000944137 551588222 /nfs/dbraw/zinc/58/82/22/551588222.db2.gz RSSFJZOUGBAVCQ-UHFFFAOYSA-N -2 1 507.593 4.624 50 0 KJAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)c1 ZINC000001196853 551622683 /nfs/dbraw/zinc/62/26/83/551622683.db2.gz UNKLNNQQSKDLRL-UHFFFAOYSA-N -2 1 509.765 4.854 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002238429 551798612 /nfs/dbraw/zinc/79/86/12/551798612.db2.gz GUWYFFAPQPDOCT-UHFFFAOYSA-N -2 1 514.654 4.665 50 0 KJAAML O=S(=O)([N-]c1ccccc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000002468945 552124647 /nfs/dbraw/zinc/12/46/47/552124647.db2.gz DWXXUBWWFOORDN-UHFFFAOYSA-N -2 1 563.078 4.774 50 0 KJAAML O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl ZINC000003080242 552285543 /nfs/dbraw/zinc/28/55/43/552285543.db2.gz PRXNSTRKHASWEE-UHFFFAOYSA-N -2 1 509.765 4.854 50 0 KJAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)cc1 ZINC000003114894 1066221514 /nfs/dbraw/zinc/22/15/14/1066221514.db2.gz JDOIUWPXDDXJLS-UHFFFAOYSA-N -2 1 509.765 4.854 50 0 KJAAML Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(F)cc4)ccc3Cl)cc2)c1C ZINC000003251916 552322816 /nfs/dbraw/zinc/32/28/16/552322816.db2.gz XDCMLNIHOHENEH-UHFFFAOYSA-N -2 1 579.031 4.938 50 0 KJAAML Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccccc3[N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000003292903 552341564 /nfs/dbraw/zinc/34/15/64/552341564.db2.gz BRWJGTMUCXFWKW-UHFFFAOYSA-N -2 1 527.649 4.910 50 0 KJAAML CCCCOC(=O)NC([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F ZINC000003832823 1066371703 /nfs/dbraw/zinc/37/17/03/1066371703.db2.gz QEMGDBNHWRZHTP-UHFFFAOYSA-N -2 1 518.436 4.543 50 0 KJAAML CCCCOC(=O)NC([N-]c1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)(C(F)(F)F)C(F)(F)F ZINC000008702602 553125812 /nfs/dbraw/zinc/12/58/12/553125812.db2.gz JIKMLWGLTAERQR-UHFFFAOYSA-N -2 1 532.463 4.851 50 0 KJAAML Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000009597279 553283766 /nfs/dbraw/zinc/28/37/66/553283766.db2.gz FOKPEFDCZSHNFV-ZEQRLZLVSA-N -2 1 512.591 4.871 50 0 KJAAML Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000009597280 553283713 /nfs/dbraw/zinc/28/37/13/553283713.db2.gz FOKPEFDCZSHNFV-RPWUZVMVSA-N -2 1 512.591 4.871 50 0 KJAAML Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000009597281 553283786 /nfs/dbraw/zinc/28/37/86/553283786.db2.gz FOKPEFDCZSHNFV-BJKOFHAPSA-N -2 1 512.591 4.871 50 0 KJAAML Cc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000009597282 553283797 /nfs/dbraw/zinc/28/37/97/553283797.db2.gz FOKPEFDCZSHNFV-DNQXCXABSA-N -2 1 512.591 4.871 50 0 KJAAML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012546632 553391544 /nfs/dbraw/zinc/39/15/44/553391544.db2.gz STVWPTYLJNGVHM-UHFFFAOYSA-N -2 1 524.668 4.546 50 0 KJAAML O=C([O-])c1cc(N2CCN(c3ccccc3Cl)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3)cc21 ZINC000032985156 553885492 /nfs/dbraw/zinc/88/54/92/553885492.db2.gz XBUIJILNMHSJOB-UHFFFAOYSA-N -2 1 523.014 4.714 50 0 KJAAML Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5)ccc4n3)CC2)c1C ZINC000032985157 553885534 /nfs/dbraw/zinc/88/55/34/553885534.db2.gz QGVNBBVAYWYMBU-UHFFFAOYSA-N -2 1 516.623 4.677 50 0 KJAAML Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5)ccc4n3)CC2)c1 ZINC000032985158 553885581 /nfs/dbraw/zinc/88/55/81/553885581.db2.gz FYULNQCIJLLCLC-UHFFFAOYSA-N -2 1 516.623 4.677 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985176 553885516 /nfs/dbraw/zinc/88/55/16/553885516.db2.gz WNJDPUBTFVLKDT-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985178 553885557 /nfs/dbraw/zinc/88/55/57/553885557.db2.gz VEWCBTYBVKUVKM-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985201 553885593 /nfs/dbraw/zinc/88/55/93/553885593.db2.gz ZPRANXIAPPHBQM-UHFFFAOYSA-N -2 1 516.623 4.677 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000032985223 553885953 /nfs/dbraw/zinc/88/59/53/553885953.db2.gz DGVYPEWDFBEDFT-UHFFFAOYSA-N -2 1 516.623 4.677 50 0 KJAAML CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985237 553885913 /nfs/dbraw/zinc/88/59/13/553885913.db2.gz JXVKQVQYKYHREW-UHFFFAOYSA-N -2 1 516.623 4.623 50 0 KJAAML Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000032985248 553886244 /nfs/dbraw/zinc/88/62/44/553886244.db2.gz PWUKVBRTXVICPI-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)[O-])c2c1 ZINC000032985250 553886165 /nfs/dbraw/zinc/88/61/65/553886165.db2.gz VEOVUOOZVHVCQZ-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccccc4)CC3)cc(C(=O)[O-])c2c1 ZINC000032985261 553886179 /nfs/dbraw/zinc/88/61/79/553886179.db2.gz HSQDLIDLCUFRCZ-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985275 553886251 /nfs/dbraw/zinc/88/62/51/553886251.db2.gz HUQXWPAQRABMJY-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985277 553886314 /nfs/dbraw/zinc/88/63/14/553886314.db2.gz YMYGSUQPCHEKFY-UHFFFAOYSA-N -2 1 520.586 4.508 50 0 KJAAML COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c1 ZINC000059630850 554416411 /nfs/dbraw/zinc/41/64/11/554416411.db2.gz IRHHOMAWESLTMU-UHFFFAOYSA-N -2 1 581.672 4.866 50 0 KJAAML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)c1ccc(Br)s1 ZINC000059651111 554417947 /nfs/dbraw/zinc/41/79/47/554417947.db2.gz PFAIBFFUKUIFKG-UHFFFAOYSA-N -2 1 552.291 4.875 50 0 KJAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000064622047 554513430 /nfs/dbraw/zinc/51/34/30/554513430.db2.gz VTRZTJQFXGPULB-UHFFFAOYSA-N -3 1 590.271 4.511 50 0 KJAAML COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000097982900 554006073 /nfs/dbraw/zinc/00/60/73/554006073.db2.gz KDYWEODZLKBFRD-UHFFFAOYSA-N -2 1 658.705 4.664 50 0 KJAAML CC(=O)c1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C(C)=O)c2)c1 ZINC000101031009 554565148 /nfs/dbraw/zinc/56/51/48/554565148.db2.gz DRRJGBIQJDGMJQ-UHFFFAOYSA-N -2 1 522.604 4.847 50 0 KJAAML COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000101155945 554658623 /nfs/dbraw/zinc/65/86/23/554658623.db2.gz WTAOFKRLBUJZJI-ZEQRLZLVSA-N -2 1 528.590 4.571 50 0 KJAAML COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000101155947 554658556 /nfs/dbraw/zinc/65/85/56/554658556.db2.gz WTAOFKRLBUJZJI-RPWUZVMVSA-N -2 1 528.590 4.571 50 0 KJAAML COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000101155948 554658603 /nfs/dbraw/zinc/65/86/03/554658603.db2.gz WTAOFKRLBUJZJI-BJKOFHAPSA-N -2 1 528.590 4.571 50 0 KJAAML COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(C(=O)[O-])cc4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000101155949 554658666 /nfs/dbraw/zinc/65/86/66/554658666.db2.gz WTAOFKRLBUJZJI-DNQXCXABSA-N -2 1 528.590 4.571 50 0 KJAAML COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1 ZINC000101294732 554711576 /nfs/dbraw/zinc/71/15/76/554711576.db2.gz GBVMDCBNJHTGNU-DQEYMECFSA-N -2 1 542.617 4.880 50 0 KJAAML COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1 ZINC000101294734 554711525 /nfs/dbraw/zinc/71/15/25/554711525.db2.gz GBVMDCBNJHTGNU-RPBOFIJWSA-N -2 1 542.617 4.880 50 0 KJAAML COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1 ZINC000101294738 554711556 /nfs/dbraw/zinc/71/15/56/554711556.db2.gz GBVMDCBNJHTGNU-LOSJGSFVSA-N -2 1 542.617 4.880 50 0 KJAAML COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1 ZINC000101294744 554711537 /nfs/dbraw/zinc/71/15/37/554711537.db2.gz GBVMDCBNJHTGNU-JWQCQUIFSA-N -2 1 542.617 4.880 50 0 KJAAML CC(=O)c1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccc(C)c5)ccc4n3)CC2)cc1 ZINC000101622491 554809886 /nfs/dbraw/zinc/80/98/86/554809886.db2.gz UXCIYNVRDIHSBO-UHFFFAOYSA-N -2 1 544.633 4.571 50 0 KJAAML CC(=O)c1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(C)cc5)ccc4n3)CC2)cc1 ZINC000101622502 554809909 /nfs/dbraw/zinc/80/99/09/554809909.db2.gz YVVGGRNKBHYSDR-UHFFFAOYSA-N -2 1 544.633 4.571 50 0 KJAAML CC(=O)c1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5C)ccc4n3)CC2)cc1 ZINC000101622525 554809966 /nfs/dbraw/zinc/80/99/66/554809966.db2.gz AHAQSEZHYCYGMP-UHFFFAOYSA-N -2 1 544.633 4.571 50 0 KJAAML CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCSC4CCCCC4)c(=O)c3c2)cc1 ZINC000101630569 554811723 /nfs/dbraw/zinc/81/17/23/554811723.db2.gz PUGGZSDPGKBWHW-UHFFFAOYSA-N -2 1 543.711 4.913 50 0 KJAAML Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(F)cc5)ccc4n3)CC2)c1C ZINC000102314028 554910237 /nfs/dbraw/zinc/91/02/37/554910237.db2.gz QVUCJNMXKTXUCT-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(F)cc5)ccc4n3)CC2)c1 ZINC000102314032 554910230 /nfs/dbraw/zinc/91/02/30/554910230.db2.gz ATWNWFWEGGKASH-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314188 554910535 /nfs/dbraw/zinc/91/05/35/554910535.db2.gz XSDFQLVOWXQSDF-UHFFFAOYSA-N -2 1 530.650 4.986 50 0 KJAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314254 554910523 /nfs/dbraw/zinc/91/05/23/554910523.db2.gz DQENBKNRZJWRMJ-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)ccc4C)ccc3n2)CC1 ZINC000102314261 554910609 /nfs/dbraw/zinc/91/06/09/554910609.db2.gz IZBVKEARDKLFKL-UHFFFAOYSA-N -2 1 546.649 4.686 50 0 KJAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314275 554910606 /nfs/dbraw/zinc/91/06/06/554910606.db2.gz VUXAOCQWEVQAAU-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314408 554910790 /nfs/dbraw/zinc/91/07/90/554910790.db2.gz VMEFEBMRMUPNRS-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1 ZINC000102314411 554910752 /nfs/dbraw/zinc/91/07/52/554910752.db2.gz MTHMFPLIZVKOLT-UHFFFAOYSA-N -2 1 546.649 4.686 50 0 KJAAML Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000102314420 554910756 /nfs/dbraw/zinc/91/07/56/554910756.db2.gz PUZMASXRHYFEDQ-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314487 554910772 /nfs/dbraw/zinc/91/07/72/554910772.db2.gz NCERUSLOMBPLEP-UHFFFAOYSA-N -2 1 534.613 4.762 50 0 KJAAML CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5OC)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314493 554910767 /nfs/dbraw/zinc/91/07/67/554910767.db2.gz BQKYEXFOEQUAFC-UHFFFAOYSA-N -2 1 546.649 4.631 50 0 KJAAML CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314505 554910721 /nfs/dbraw/zinc/91/07/21/554910721.db2.gz BFNZOQJTBYBWHL-UHFFFAOYSA-N -2 1 534.613 4.762 50 0 KJAAML Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)c1C ZINC000102314527 554910884 /nfs/dbraw/zinc/91/08/84/554910884.db2.gz CECQLNIIRCBFNC-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)c1 ZINC000102314530 554910861 /nfs/dbraw/zinc/91/08/61/554910861.db2.gz IOIJRUQGOWBACF-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5C)ccc4n3)CC2)c1C ZINC000102314582 554911024 /nfs/dbraw/zinc/91/10/24/554911024.db2.gz ZPWHYOQSKXMDGW-UHFFFAOYSA-N -2 1 530.650 4.986 50 0 KJAAML Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccccc5C)ccc4n3)CC2)c1 ZINC000102314588 554911043 /nfs/dbraw/zinc/91/10/43/554911043.db2.gz ZFOQUBAEXQARMV-UHFFFAOYSA-N -2 1 530.650 4.986 50 0 KJAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000102314683 554911053 /nfs/dbraw/zinc/91/10/53/554911053.db2.gz XPLROSWMYSZTQM-UHFFFAOYSA-N -2 1 538.576 4.647 50 0 KJAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)[O-])c2c1 ZINC000102314688 554911022 /nfs/dbraw/zinc/91/10/22/554911022.db2.gz QYUXRBMEEMIHJH-UHFFFAOYSA-N -2 1 538.576 4.647 50 0 KJAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314791 554911377 /nfs/dbraw/zinc/91/13/77/554911377.db2.gz SVQACKWJRLPPBI-UHFFFAOYSA-N -2 1 530.650 4.986 50 0 KJAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314794 554911389 /nfs/dbraw/zinc/91/13/89/554911389.db2.gz UFEAHAWRTUBWKV-UHFFFAOYSA-N -2 1 530.650 4.986 50 0 KJAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314864 554911362 /nfs/dbraw/zinc/91/13/62/554911362.db2.gz WPZFTIHCFVYCLP-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML COc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)cc(C)c4)ccc3n2)CC1 ZINC000102314870 554911345 /nfs/dbraw/zinc/91/13/45/554911345.db2.gz WESHMWAFLCGKST-UHFFFAOYSA-N -2 1 546.649 4.686 50 0 KJAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314884 554911422 /nfs/dbraw/zinc/91/14/22/554911422.db2.gz VDLYWYKFTXZDLH-UHFFFAOYSA-N -2 1 534.613 4.816 50 0 KJAAML COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)ccc1Cl ZINC000102972741 555182430 /nfs/dbraw/zinc/18/24/30/555182430.db2.gz OWEOQLVFMMQCAQ-UHFFFAOYSA-N -2 1 545.422 4.610 50 0 KJAAML COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4OC)ccc3C)c2)cc1 ZINC000102974729 555184387 /nfs/dbraw/zinc/18/43/87/555184387.db2.gz KXUHUEAHADVCIL-UHFFFAOYSA-N -2 1 581.672 4.866 50 0 KJAAML COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3OC)c2)c1 ZINC000150448337 571501550 /nfs/dbraw/zinc/50/15/50/571501550.db2.gz CYMBITFAGXDDGK-UHFFFAOYSA-N -2 1 666.778 4.703 50 0 KJAAML COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2C)c1 ZINC000150448373 571501578 /nfs/dbraw/zinc/50/15/78/571501578.db2.gz UIZKIRZSIFJATB-UHFFFAOYSA-N -2 1 666.778 4.703 50 0 KJAAML COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)ccc1Cl ZINC000150449169 571501821 /nfs/dbraw/zinc/50/18/21/571501821.db2.gz NDJSOTSPJXZRRT-UHFFFAOYSA-N -2 1 630.100 4.974 50 0 KJAAML CC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000150669260 571528746 /nfs/dbraw/zinc/52/87/46/571528746.db2.gz NERGVJCCFAPEMR-AWEZNQCLSA-N -2 1 818.909 4.735 50 0 KJAAML COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000226989768 572146681 /nfs/dbraw/zinc/14/66/81/572146681.db2.gz AOSMQUGFTDUVIK-QZNHQXDQSA-N -2 1 543.359 4.760 50 0 KJAAML COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(O)cc(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C2=O ZINC000263583844 572114888 /nfs/dbraw/zinc/11/48/88/572114888.db2.gz BZOQTGADCSFWHV-GGIUAXQJSA-N -2 1 697.778 4.612 50 0 KJAAML