smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c(C)s1 ZINC000024069904 202112411 /nfs/dbraw/zinc/11/24/11/202112411.db2.gz XGHNDVMGLWWEKH-UHFFFAOYSA-N -1 1 325.411 2.937 40 0 EFABMM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(OC)c2)c1 ZINC000028195768 202165044 /nfs/dbraw/zinc/16/50/44/202165044.db2.gz DBBTYCGFSFHNNM-UHFFFAOYSA-N -1 1 335.381 2.591 40 0 EFABMM Cc1nn(-c2ccccc2)c(C)c1[N-]S(=O)(=O)[C@H]1CCCC[C@H]1O ZINC000072096115 202365589 /nfs/dbraw/zinc/36/55/89/202365589.db2.gz MBEQGQCEDJMGMB-CVEARBPZSA-N -1 1 349.456 2.534 40 0 EFABMM CCc1n[n-]c(=S)n1CCNC(=O)C(C)(C)c1ccc(F)cc1 ZINC000073997554 202367145 /nfs/dbraw/zinc/36/71/45/202367145.db2.gz UQLYMRILGVKVOI-UHFFFAOYSA-N -1 1 336.436 2.736 40 0 EFABMM COc1ccccc1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000005132712 201057196 /nfs/dbraw/zinc/05/71/96/201057196.db2.gz JTYGUBCFWHIYST-UHFFFAOYSA-N -1 1 335.381 2.513 40 0 EFABMM COc1cc(S(=O)(=O)[N-]c2ccccc2)cc2c(C)cc(=O)[nH]c12 ZINC000217435296 241250336 /nfs/dbraw/zinc/25/03/36/241250336.db2.gz RRFMOMYVWLGQBN-UHFFFAOYSA-N -1 1 344.392 2.646 40 0 EFABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN1Cc1ccc2[nH]ccc2c1 ZINC000072366185 203207533 /nfs/dbraw/zinc/20/75/33/203207533.db2.gz RGWMUWUQJFJZMR-OAHLLOKOSA-N -1 1 344.440 2.632 40 0 EFABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN1Cc1ccc2[nH]ccc2c1 ZINC000072366185 203207537 /nfs/dbraw/zinc/20/75/37/203207537.db2.gz RGWMUWUQJFJZMR-OAHLLOKOSA-N -1 1 344.440 2.632 40 0 EFABMM Cc1nn(C)cc1CN1CCC[C@H]1c1cc(CCC(=O)[O-])cc(C)n1 ZINC000072367177 203208067 /nfs/dbraw/zinc/20/80/67/203208067.db2.gz OVHBAQQMIRPSNP-SFHVURJKSA-N -1 1 342.443 2.786 40 0 EFABMM COc1ccccc1CN1CCCC[C@@H]1c1[n-]ncc1S(C)(=O)=O ZINC000257270903 244375458 /nfs/dbraw/zinc/37/54/58/244375458.db2.gz MWCNDKIGYLDFRY-CQSZACIVSA-N -1 1 349.456 2.549 40 0 EFABMM COc1ccccc1CN1CCCC[C@@H]1c1n[n-]cc1S(C)(=O)=O ZINC000257270903 244375463 /nfs/dbraw/zinc/37/54/63/244375463.db2.gz MWCNDKIGYLDFRY-CQSZACIVSA-N -1 1 349.456 2.549 40 0 EFABMM COc1ccccc1CN1CCCC[C@H]1c1[n-]ncc1S(C)(=O)=O ZINC000257270902 244377118 /nfs/dbraw/zinc/37/71/18/244377118.db2.gz MWCNDKIGYLDFRY-AWEZNQCLSA-N -1 1 349.456 2.549 40 0 EFABMM COc1ccccc1CN1CCCC[C@H]1c1n[n-]cc1S(C)(=O)=O ZINC000257270902 244377124 /nfs/dbraw/zinc/37/71/24/244377124.db2.gz MWCNDKIGYLDFRY-AWEZNQCLSA-N -1 1 349.456 2.549 40 0 EFABMM O=C([O-])CCCc1ccc(NS(=O)(=O)c2ccsc2)cc1 ZINC000349088038 146050928 /nfs/dbraw/zinc/05/09/28/146050928.db2.gz WXTOCSGOQJXUQC-UHFFFAOYSA-N -1 1 325.411 2.956 40 0 EFABMM Cc1cccc(C)c1[N-]S(=O)(=O)c1cc2oc(=O)n(C)c2cc1C ZINC000223333699 278918026 /nfs/dbraw/zinc/91/80/26/278918026.db2.gz KOKFZWHGFYSECI-UHFFFAOYSA-N -1 1 346.408 2.858 40 0 EFABMM CN(C)Cc1ccnc([C@@H]2CCCN2Cc2ccccc2C(=O)[O-])n1 ZINC000257221659 289226800 /nfs/dbraw/zinc/22/68/00/289226800.db2.gz DQAFRCPZYIEPJW-KRWDZBQOSA-N -1 1 340.427 2.574 40 0 EFABMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)NCc1csc(C(C)(C)C)n1 ZINC000081628694 473234264 /nfs/dbraw/zinc/23/42/64/473234264.db2.gz JKTAZRQMQPNGGK-UHFFFAOYSA-N -1 1 348.472 2.886 40 0 EFABMM CCOc1ccc(NC(=O)CSc2nc(C)c(C)c(=O)[n-]2)cc1 ZINC000005045341 471484093 /nfs/dbraw/zinc/48/40/93/471484093.db2.gz JOILGJQSFHODCS-UHFFFAOYSA-N -1 1 333.413 2.516 40 0 EFABMM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)c1 ZINC000005126722 471488440 /nfs/dbraw/zinc/48/84/40/471488440.db2.gz MMCKTZUUHQHLAY-UHFFFAOYSA-N -1 1 347.314 2.922 40 0 EFABMM O=C1[N-]C(=S)NC1=Cc1cccc(OCc2ccccc2F)c1 ZINC000005201277 471491482 /nfs/dbraw/zinc/49/14/82/471491482.db2.gz TXVUFROYAPOVEU-OQLLNIDSSA-N -1 1 328.368 2.750 40 0 EFABMM O=C1Cc2cc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)ccc2N1 ZINC000007927746 471648333 /nfs/dbraw/zinc/64/83/33/471648333.db2.gz URTJIBAJYUSRDL-UHFFFAOYSA-N -1 1 340.763 2.775 40 0 EFABMM COc1cccc(CNn2c(=S)[n-]nc2-c2ccncc2)c1OC ZINC000008495214 471690845 /nfs/dbraw/zinc/69/08/45/471690845.db2.gz JASZUWKCURROJA-UHFFFAOYSA-N -1 1 343.412 2.764 40 0 EFABMM CCCc1cc(=O)[n-]c(S[C@@H](C(=O)NC2CC2)c2ccccc2)n1 ZINC000008943060 471707797 /nfs/dbraw/zinc/70/77/97/471707797.db2.gz CPUZKBATENMNDY-MRXNPFEDSA-N -1 1 343.452 2.834 40 0 EFABMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cc(C)ccc2C)s1 ZINC000008935684 471708027 /nfs/dbraw/zinc/70/80/27/471708027.db2.gz JSSPLSNGUOLEGH-CQSZACIVSA-N -1 1 333.457 2.972 40 0 EFABMM Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)[N-]c3ccccc3)cc12 ZINC000010274238 471732279 /nfs/dbraw/zinc/73/22/79/471732279.db2.gz QXJQDUTYCOKRAN-UHFFFAOYSA-N -1 1 328.393 2.946 40 0 EFABMM O=c1c2c([n-]n1-c1ccc(F)cc1)[nH]c(Cc1ccccc1)cc2=O ZINC000017070582 471955034 /nfs/dbraw/zinc/95/50/34/471955034.db2.gz NXHJYTVMYROJCV-UHFFFAOYSA-N -1 1 335.338 2.737 40 0 EFABMM O=c1cc(Cc2ccccc2)[nH]c2nn(-c3ccc(F)cc3)c([O-])c21 ZINC000017070582 471955039 /nfs/dbraw/zinc/95/50/39/471955039.db2.gz NXHJYTVMYROJCV-UHFFFAOYSA-N -1 1 335.338 2.737 40 0 EFABMM O=c1c2c([O-])cc(Cc3ccccc3)[nH]c-2nn1-c1ccc(F)cc1 ZINC000017070582 471955046 /nfs/dbraw/zinc/95/50/46/471955046.db2.gz NXHJYTVMYROJCV-UHFFFAOYSA-N -1 1 335.338 2.737 40 0 EFABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2)cc1 ZINC000017395860 471963013 /nfs/dbraw/zinc/96/30/13/471963013.db2.gz HBNBNOOPWKDCDU-UHFFFAOYSA-N -1 1 348.424 2.588 40 0 EFABMM CC(C)(C)C(=O)N1CC[C@H](c2cc(=O)[n-]c(-c3ccccn3)n2)C1 ZINC000019081043 471976909 /nfs/dbraw/zinc/97/69/09/471976909.db2.gz AKMQLBMGKHBWDX-LBPRGKRZSA-N -1 1 326.400 2.606 40 0 EFABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1C ZINC000036309955 472001836 /nfs/dbraw/zinc/00/18/36/472001836.db2.gz DJJFHPCKIZIDMM-UHFFFAOYSA-N -1 1 336.388 2.685 40 0 EFABMM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cccc3c[nH]nc32)c1C ZINC000025463909 472098295 /nfs/dbraw/zinc/09/82/95/472098295.db2.gz YICSNTOIFSKBAX-UHFFFAOYSA-N -1 1 345.380 2.679 40 0 EFABMM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000055546987 472201460 /nfs/dbraw/zinc/20/14/60/472201460.db2.gz XMVQHQMPLJKPSK-UHFFFAOYSA-N -1 1 346.452 2.783 40 0 EFABMM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000028776097 472236256 /nfs/dbraw/zinc/23/62/56/472236256.db2.gz FCTQGPLKOBBZOK-UHFFFAOYSA-N -1 1 332.425 2.740 40 0 EFABMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000032081090 472412600 /nfs/dbraw/zinc/41/26/00/472412600.db2.gz GYFJYPXEMDUKAK-UHFFFAOYSA-N -1 1 332.425 2.766 40 0 EFABMM O=C(c1ncccc1[O-])N(Cc1ccccc1)CC1CCOCC1 ZINC000097377893 472494741 /nfs/dbraw/zinc/49/47/41/472494741.db2.gz YLBANDDJVYFZLF-UHFFFAOYSA-N -1 1 326.396 2.856 40 0 EFABMM COc1ccc([C@H](O)CC(O)=CC(=O)C=C([O-])c2ccccc2)cc1 ZINC000100406474 472527135 /nfs/dbraw/zinc/52/71/35/472527135.db2.gz DXGNRFVZFNUEIZ-HXUWFJFHSA-N -1 1 340.375 2.920 40 0 EFABMM CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000047080913 472653002 /nfs/dbraw/zinc/65/30/02/472653002.db2.gz SMGBCOKZHUGXPD-UHFFFAOYSA-N -1 1 332.425 2.936 40 0 EFABMM CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1nc3ccccc3c(=O)[n-]1)C2 ZINC000078405558 472711565 /nfs/dbraw/zinc/71/15/65/472711565.db2.gz IVNYFJXQTQNLOM-GEDNVKPRSA-N -1 1 325.412 2.868 40 0 EFABMM O=C(NCc1n[n-]c(=S)n1C1CC1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000078502640 472724956 /nfs/dbraw/zinc/72/49/56/472724956.db2.gz JMUAGMPIGZCPAM-STQMWFEESA-N -1 1 332.404 2.835 40 0 EFABMM COc1cc(C(=O)N2CCC(c3cnn(C)c3)CC2)cc(Cl)c1[O-] ZINC000135128128 473024826 /nfs/dbraw/zinc/02/48/26/473024826.db2.gz LTLVOJFIWJKAJR-UHFFFAOYSA-N -1 1 349.818 2.808 40 0 EFABMM Cc1n[n-]c(=S)n1CCNC(=O)c1ncoc1-c1ccc(C)cc1 ZINC000096437419 473417065 /nfs/dbraw/zinc/41/70/65/473417065.db2.gz ATAQDVTYIRHYKE-UHFFFAOYSA-N -1 1 343.412 2.643 40 0 EFABMM CCc1n[n-]c(=S)n1CCNC(=O)CC(C)(C)c1ccccc1 ZINC000096440898 473418819 /nfs/dbraw/zinc/41/88/19/473418819.db2.gz XHHPZWCPUYMGLV-UHFFFAOYSA-N -1 1 332.473 2.987 40 0 EFABMM Cc1cc(S(=O)(=O)[N-]c2cc(C3CCOCC3)n[nH]2)c(C)s1 ZINC000096474377 473438755 /nfs/dbraw/zinc/43/87/55/473438755.db2.gz GBZRJAAPYAKYEB-UHFFFAOYSA-N -1 1 341.458 2.783 40 0 EFABMM Cc1cc(S(=O)(=O)[N-]c2cc(-c3ccncc3)n[nH]2)c(C)s1 ZINC000096484233 473443849 /nfs/dbraw/zinc/44/38/49/473443849.db2.gz HKUTZGOPJCTWGT-UHFFFAOYSA-N -1 1 334.426 2.951 40 0 EFABMM Cn1cc(-c2cc(CSc3nc(C4CC4)cc(=O)[n-]3)on2)cn1 ZINC000195085363 474002953 /nfs/dbraw/zinc/00/29/53/474002953.db2.gz LJWHEZYTPCSIOI-UHFFFAOYSA-N -1 1 329.385 2.740 40 0 EFABMM O=C(Nc1ccccc1CN1CCC(O)CC1)c1ccc(F)cc1[O-] ZINC000195550147 474094155 /nfs/dbraw/zinc/09/41/55/474094155.db2.gz JSRQNQFMIKWBCG-UHFFFAOYSA-N -1 1 344.386 2.740 40 0 EFABMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)NC)cc1 ZINC000223287594 474182535 /nfs/dbraw/zinc/18/25/35/474182535.db2.gz WVFVBYXCGTXWDM-JLHYYAGUSA-N -1 1 344.436 2.809 40 0 EFABMM Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000223316596 474183191 /nfs/dbraw/zinc/18/31/91/474183191.db2.gz DAYSFAJDNHFGPK-UHFFFAOYSA-N -1 1 338.772 2.884 40 0 EFABMM CCOc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)c1 ZINC000223821776 474189866 /nfs/dbraw/zinc/18/98/66/474189866.db2.gz LOFXYACSZLQHBO-UHFFFAOYSA-N -1 1 349.408 2.981 40 0 EFABMM COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(OC)c2)ccc1C ZINC000223796611 474190245 /nfs/dbraw/zinc/19/02/45/474190245.db2.gz UOBJQHYQSLSFQZ-UHFFFAOYSA-N -1 1 335.381 2.591 40 0 EFABMM c1csc([N-]c2nccnc2[C@@H]2CCCN2c2ncccn2)n1 ZINC000257294522 474936525 /nfs/dbraw/zinc/93/65/25/474936525.db2.gz QUNQGWDSEJAWBH-NSHDSACASA-N -1 1 325.401 2.808 40 0 EFABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1Cc1cccc(F)c1 ZINC000257301101 474939965 /nfs/dbraw/zinc/93/99/65/474939965.db2.gz RWZUJZHGNXZWFD-AWEZNQCLSA-N -1 1 337.420 2.680 40 0 EFABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1Cc1cccc(F)c1 ZINC000257301101 474939975 /nfs/dbraw/zinc/93/99/75/474939975.db2.gz RWZUJZHGNXZWFD-AWEZNQCLSA-N -1 1 337.420 2.680 40 0 EFABMM CCOc1cc([C@H]2NC[C@H](C(=O)[O-])S2)ccc1OCC(C)C ZINC000408980021 476975503 /nfs/dbraw/zinc/97/55/03/476975503.db2.gz TUMLCAZRAKWWDF-CABCVRRESA-N -1 1 325.430 2.908 40 0 EFABMM NC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1 ZINC000409393385 476982639 /nfs/dbraw/zinc/98/26/39/476982639.db2.gz VZNGDBFLQMGARS-UHFFFAOYSA-N -1 1 325.777 2.631 40 0 EFABMM CC(=O)N1CCN(Cc2cccc(C(=O)[O-])c2)C[C@H]1c1ccccc1 ZINC000585182484 479301903 /nfs/dbraw/zinc/30/19/03/479301903.db2.gz UGKWXEZZZOYEDK-IBGZPJMESA-N -1 1 338.407 2.790 40 0 EFABMM CC(C)(C)OC(=O)N[C@H]1CCCN([C@@H](C(=O)[O-])c2ccsc2)C1 ZINC000256005470 534899175 /nfs/dbraw/zinc/89/91/75/534899175.db2.gz UWJSDDUYQJBMEL-QWHCGFSZSA-N -1 1 340.445 2.863 40 0 EFABMM Cc1nc(Br)sc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000225769251 526631898 /nfs/dbraw/zinc/63/18/98/526631898.db2.gz UCZUUFVHCYYABE-UHFFFAOYSA-N -1 1 347.259 2.693 40 0 EFABMM CNC(=O)c1cc(S(=O)(=O)[N-]c2c(C)cccc2C)ccc1C ZINC000408592295 536406971 /nfs/dbraw/zinc/40/69/71/536406971.db2.gz JWCYPNCOYQROQW-UHFFFAOYSA-N -1 1 332.425 2.772 40 0 EFABMM COc1cc2c(cc1O)[C@H](C1=CC(=O)O[C@@H]1CC(=O)[O-])[C@H](C)[C@H](C)C2 ZINC001772591796 1248934893 /nfs/dbraw/zinc/93/48/93/1248934893.db2.gz PYALVKROKQGABJ-QUASGXKMSA-N -1 1 346.379 2.639 40 0 EFABMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)O3)c1 ZINC000027530693 1099443354 /nfs/dbraw/zinc/44/33/54/1099443354.db2.gz HVXLVPGOCUVAHL-UHFFFAOYSA-N -1 1 331.393 2.956 40 0 EFABMM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000055547126 214328933 /nfs/dbraw/zinc/32/89/33/214328933.db2.gz YHODXRZMVAVYMG-UHFFFAOYSA-N -1 1 346.452 2.783 40 0 EFABMM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000055555597 214329915 /nfs/dbraw/zinc/32/99/15/214329915.db2.gz OLWPJCFTTPFQPR-UHFFFAOYSA-N -1 1 346.452 2.783 40 0 EFABMM O=C1[N-]C(=S)NC1=Cc1ccccc1OCc1ccc(F)cc1 ZINC000100415294 219098525 /nfs/dbraw/zinc/09/85/25/219098525.db2.gz MWRZCZGWZVJEQB-NTEUORMPSA-N -1 1 328.368 2.750 40 0 EFABMM CC(C)n1c(CNC(=O)CCC(=O)c2cccs2)n[n-]c1=S ZINC000066640102 215062888 /nfs/dbraw/zinc/06/28/88/215062888.db2.gz URNNTHXDBNOJHF-UHFFFAOYSA-N -1 1 338.458 2.862 40 0 EFABMM O=C([O-])c1ccc(CN2CCCCC2)c(I)c1 ZINC000039951822 213243197 /nfs/dbraw/zinc/24/31/97/213243197.db2.gz ZYPGVRYZSLQUJP-UHFFFAOYSA-N -1 1 345.180 2.975 40 0 EFABMM 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/nfs/dbraw/zinc/55/28/22/471552822.db2.gz AFIFDPPKLUKGRZ-DAXSKMNVSA-N -1 1 330.163 2.686 40 0 EFABMM CCCc1n[n-]c(=S)n1NCc1cc(OC)c(OC)cc1OC ZINC000007601381 471623444 /nfs/dbraw/zinc/62/34/44/471623444.db2.gz JECSZSBNPPSPAN-UHFFFAOYSA-N -1 1 338.433 2.663 40 0 EFABMM CCCc1n[n-]c(=S)n1NCc1cc(OC)c(OC)c(OC)c1 ZINC000007601377 471623631 /nfs/dbraw/zinc/62/36/31/471623631.db2.gz DVPMATAVINJNCU-UHFFFAOYSA-N -1 1 338.433 2.663 40 0 EFABMM Cc1nnc(SC(=Cc2cc3c(cc2Cl)OCO3)C(=O)[O-])[nH]1 ZINC000008272241 471676457 /nfs/dbraw/zinc/67/64/57/471676457.db2.gz RTMWPTKFEYBRJN-JYOAFUTRSA-N -1 1 339.760 2.713 40 0 EFABMM Cc1nc(SC(=Cc2cc3c(cc2Cl)OCO3)C(=O)[O-])n[nH]1 ZINC000008272241 471676460 /nfs/dbraw/zinc/67/64/60/471676460.db2.gz RTMWPTKFEYBRJN-JYOAFUTRSA-N -1 1 339.760 2.713 40 0 EFABMM COc1cccc([C@H](NCc2ccccc2F)[P@](=O)([O-])O)c1 ZINC000012949539 471808665 /nfs/dbraw/zinc/80/86/65/471808665.db2.gz SZASGUDOLASNDQ-OAHLLOKOSA-N -1 1 325.276 2.800 40 0 EFABMM CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000013349109 471827303 /nfs/dbraw/zinc/82/73/03/471827303.db2.gz WJIGDXRRXMJPCA-UHFFFAOYSA-N -1 1 335.381 2.893 40 0 EFABMM CCc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000013359471 471827979 /nfs/dbraw/zinc/82/79/79/471827979.db2.gz AIXQYGDPFLXECR-UHFFFAOYSA-N -1 1 335.381 2.757 40 0 EFABMM Cc1ccc(S(=O)(=O)[N-]c2cc(S(C)(=O)=O)ccc2C)cc1 ZINC000014867613 471880187 /nfs/dbraw/zinc/88/01/87/471880187.db2.gz ICNXXSWVGOVCFR-UHFFFAOYSA-N -1 1 339.438 2.508 40 0 EFABMM CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1 ZINC000015755990 471916134 /nfs/dbraw/zinc/91/61/34/471916134.db2.gz FKZFEPGYMQJWGL-UHFFFAOYSA-N -1 1 338.816 2.809 40 0 EFABMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)cc1 ZINC000017122709 471957905 /nfs/dbraw/zinc/95/79/05/471957905.db2.gz BAZYSNNVGMLSCT-UHFFFAOYSA-N -1 1 330.409 2.688 40 0 EFABMM COc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCCC2)cc1 ZINC000017356390 471961671 /nfs/dbraw/zinc/96/16/71/471961671.db2.gz VBWRFOUCAVZQIS-UHFFFAOYSA-N -1 1 332.429 2.629 40 0 EFABMM NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cl ZINC000034794359 471992184 /nfs/dbraw/zinc/99/21/84/471992184.db2.gz INPQUPRZRUWQNT-WTKPLQERSA-N -1 1 328.802 2.533 40 0 EFABMM O=c1[n-]c(N2CCCC2)nc2ncn(-c3ccccc3)c(=S)c12 ZINC000040385815 472030412 /nfs/dbraw/zinc/03/04/12/472030412.db2.gz CMBSITQLHZQPRU-UHFFFAOYSA-N -1 1 325.397 2.851 40 0 EFABMM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1 ZINC000028195852 472217635 /nfs/dbraw/zinc/21/76/35/472217635.db2.gz QKZXKUPCWGDMLD-UHFFFAOYSA-N -1 1 349.408 2.981 40 0 EFABMM COc1ccc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)c([O-])c1 ZINC000028642724 472230818 /nfs/dbraw/zinc/23/08/18/472230818.db2.gz GMAUOXQUMSXGSM-UHFFFAOYSA-N -1 1 326.352 2.562 40 0 EFABMM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000028776475 472235821 /nfs/dbraw/zinc/23/58/21/472235821.db2.gz GCFQHKBQAUJMDK-UHFFFAOYSA-N -1 1 332.425 2.740 40 0 EFABMM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2C)cc1 ZINC000028776335 472236222 /nfs/dbraw/zinc/23/62/22/472236222.db2.gz OLQNKSQXWCSUHN-UHFFFAOYSA-N -1 1 336.388 2.571 40 0 EFABMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000045866091 472478057 /nfs/dbraw/zinc/47/80/57/472478057.db2.gz CJZYAGFPGZLQPE-UHFFFAOYSA-N -1 1 339.438 2.508 40 0 EFABMM Cc1ccc(CN2CCOCC2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000096416295 473395576 /nfs/dbraw/zinc/39/55/76/473395576.db2.gz QHUNCKZHHJRNPQ-UHFFFAOYSA-N -1 1 346.452 2.628 40 0 EFABMM Cc1cc(C(=O)NCCn2c(=S)[n-]nc2C2CC2)nn1C(C)(C)C ZINC000096437024 473416210 /nfs/dbraw/zinc/41/62/10/473416210.db2.gz JFGOUQJOXLYEEL-UHFFFAOYSA-N -1 1 348.476 2.508 40 0 EFABMM CCc1cc(=O)[n-]c(S[C@H]2CCCN(c3ccccc3F)C2=O)n1 ZINC000195074310 474000998 /nfs/dbraw/zinc/00/09/98/474000998.db2.gz HOUHCSFMZWMMBS-AWEZNQCLSA-N -1 1 347.415 2.759 40 0 EFABMM O=C([N-]N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1Cl ZINC000225152398 474204682 /nfs/dbraw/zinc/20/46/82/474204682.db2.gz VSOCZSJNXFQCTG-UWVGGRQHSA-N -1 1 341.194 2.813 40 0 EFABMM C[C@H](c1ccc(-c2ccccc2)cc1)N(C)CC(=O)NCC(=O)[O-] ZINC000225569086 474224970 /nfs/dbraw/zinc/22/49/70/474224970.db2.gz ICISWZCYFQBNEI-CQSZACIVSA-N -1 1 326.396 2.547 40 0 EFABMM C[C@@H](c1ccc(-c2ccccc2)cc1)N(C)CC(=O)NCC(=O)[O-] ZINC000225569062 474225922 /nfs/dbraw/zinc/22/59/22/474225922.db2.gz ICISWZCYFQBNEI-AWEZNQCLSA-N -1 1 326.396 2.547 40 0 EFABMM CC(=O)N1CCN(Cc2cccc(C(=O)[O-])c2)C[C@@H]1c1ccccc1 ZINC000585182485 479302087 /nfs/dbraw/zinc/30/20/87/479302087.db2.gz UGKWXEZZZOYEDK-LJQANCHMSA-N -1 1 338.407 2.790 40 0 EFABMM CO[C@H]1CCCN(C(=O)c2ncccc2[O-])[C@H]1Cc1ccccc1 ZINC000585276431 479305742 /nfs/dbraw/zinc/30/57/42/479305742.db2.gz JVDMNKWQRISJLK-RDJZCZTQSA-N -1 1 326.396 2.650 40 0 EFABMM O=C(c1cncc([O-])c1)N1CC[C@H](O)[C@H](Cc2ccc(Cl)cc2)C1 ZINC000585279268 479307062 /nfs/dbraw/zinc/30/70/62/479307062.db2.gz YRZZOFSXLSWAOE-PBHICJAKSA-N -1 1 346.814 2.506 40 0 EFABMM CN(C)Cc1ccnc([C@H]2CCCN2Cc2ccccc2C(=O)[O-])n1 ZINC000257221660 536051579 /nfs/dbraw/zinc/05/15/79/536051579.db2.gz DQAFRCPZYIEPJW-QGZVFWFLSA-N -1 1 340.427 2.574 40 0 EFABMM COc1cc2c(cc1O)[C@H](C1=CC(=O)O[C@@H]1CC(=O)[O-])[C@@H](C)[C@@H](C)C2 ZINC001772591795 1248935250 /nfs/dbraw/zinc/93/52/50/1248935250.db2.gz PYALVKROKQGABJ-JONCCRPOSA-N -1 1 346.379 2.639 40 0 EFABMM C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000033233551 1424073075 /nfs/dbraw/zinc/07/30/75/1424073075.db2.gz BAGARDWUDBUJDE-LLVKDONJSA-N -1 1 325.347 2.839 40 0 EFABMM C[C@@H](CN(C)C(=O)CC1CCC(C(F)(F)F)CC1)c1nnn[n-]1 ZINC000124176179 1424483964 /nfs/dbraw/zinc/48/39/64/1424483964.db2.gz HNEFWGOCMNQVMN-WHXUTIOJSA-N -1 1 333.358 2.520 40 0 EFABMM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000055546061 214328299 /nfs/dbraw/zinc/32/82/99/214328299.db2.gz ZSEUGSHJJIPYDR-UHFFFAOYSA-N -1 1 346.452 2.783 40 0 EFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC(C)C)cc2)cc1 ZINC000055651593 214336716 /nfs/dbraw/zinc/33/67/16/214336716.db2.gz DSTCKYFAHWQYRQ-UHFFFAOYSA-N -1 1 348.424 2.634 40 0 EFABMM CC(C)OC(=O)Cn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000004414016 210188482 /nfs/dbraw/zinc/18/84/82/210188482.db2.gz RBUIAMXBYYJNGQ-VGOFMYFVSA-N -1 1 344.392 2.917 40 0 EFABMM CCOc1ccc(S(=O)(=O)[N-]c2cc(-c3ccncc3)n[nH]2)cc1 ZINC000072255949 216084378 /nfs/dbraw/zinc/08/43/78/216084378.db2.gz RSDZUHAYQWYBEF-UHFFFAOYSA-N -1 1 344.396 2.671 40 0 EFABMM CCC(=O)N1CCC(c2nccnc2[N-]c2nc(C)cc(C)n2)CC1 ZINC000072363584 216169905 /nfs/dbraw/zinc/16/99/05/216169905.db2.gz GLXILHWOXYWWIY-UHFFFAOYSA-N -1 1 340.431 2.743 40 0 EFABMM Cc1nn(C)cc1CN1CCC[C@@H]1c1cc(CCC(=O)[O-])cc(C)n1 ZINC000072367178 216172711 /nfs/dbraw/zinc/17/27/11/216172711.db2.gz OVHBAQQMIRPSNP-GOSISDBHSA-N -1 1 342.443 2.786 40 0 EFABMM O=C(c1ncccc1[O-])N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000132587829 223345013 /nfs/dbraw/zinc/34/50/13/223345013.db2.gz UTRBCFWZFDZGIT-GDBMZVCRSA-N -1 1 330.359 2.655 40 0 EFABMM O=C(c1ncccc1[O-])N1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000132588014 223345054 /nfs/dbraw/zinc/34/50/54/223345054.db2.gz UTRBCFWZFDZGIT-GOEBONIOSA-N -1 1 330.359 2.655 40 0 EFABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCCN1Cc1ccc(F)cc1 ZINC000257211175 244149484 /nfs/dbraw/zinc/14/94/84/244149484.db2.gz BXTSNABCXZVYNU-CQSZACIVSA-N -1 1 337.420 2.680 40 0 EFABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCCN1Cc1ccc(F)cc1 ZINC000257211175 244149489 /nfs/dbraw/zinc/14/94/89/244149489.db2.gz BXTSNABCXZVYNU-CQSZACIVSA-N -1 1 337.420 2.680 40 0 EFABMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc(F)c3)cc2oc1=O ZINC000019936759 212087889 /nfs/dbraw/zinc/08/78/89/212087889.db2.gz RNJSOSDKRIWJKD-UHFFFAOYSA-N -1 1 336.344 2.554 40 0 EFABMM CCn1c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2oc1=O ZINC000019936746 212087621 /nfs/dbraw/zinc/08/76/21/212087621.db2.gz JAUAAKRCSGTSBL-UHFFFAOYSA-N -1 1 332.381 2.724 40 0 EFABMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)c1 ZINC000078234830 217032827 /nfs/dbraw/zinc/03/28/27/217032827.db2.gz GMROTJDFXQRHEK-UHFFFAOYSA-N -1 1 346.408 2.673 40 0 EFABMM Cc1ccc(C=CC(=O)N2CCC(c3n[n-]c(=S)n3C)CC2)o1 ZINC000078535978 217070216 /nfs/dbraw/zinc/07/02/16/217070216.db2.gz GUPDWIBGDZOZOR-AATRIKPKSA-N -1 1 332.429 2.799 40 0 EFABMM Cc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)CC2CCCC2)n1 ZINC000012123025 211300326 /nfs/dbraw/zinc/30/03/26/211300326.db2.gz RHDAGUFOMXFMAH-UHFFFAOYSA-N -1 1 341.415 2.660 40 0 EFABMM Cc1nc([C@@H](NC(=O)c2cncc([O-])c2)c2ccc(Cl)cc2)no1 ZINC000092772875 218167475 /nfs/dbraw/zinc/16/74/75/218167475.db2.gz IXBDSVFPZJKEHK-AWEZNQCLSA-N -1 1 344.758 2.651 40 0 EFABMM Cc1ccc(-c2nnc([C@H](C)Sc3nc(N)cc(=O)[n-]3)o2)cc1 ZINC000009877330 211130396 /nfs/dbraw/zinc/13/03/96/211130396.db2.gz FUFISCKVACPNIM-VIFPVBQESA-N -1 1 329.385 2.564 40 0 EFABMM Cc1cc(=O)n(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)[n-]1 ZINC000009376819 211077275 /nfs/dbraw/zinc/07/72/75/211077275.db2.gz YARKUBHCMDEIAQ-UHFFFAOYSA-N -1 1 325.343 2.868 40 0 EFABMM Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(Br)c([O-])c1 ZINC000096486607 218863368 /nfs/dbraw/zinc/86/33/68/218863368.db2.gz LDNUEMCNEAJSGM-MRVPVSSYSA-N -1 1 338.205 2.688 40 0 EFABMM COc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\[O-])cc1 ZINC000005045806 210372841 /nfs/dbraw/zinc/37/28/41/210372841.db2.gz MICKFILEHZWQCP-ZPHPHTNESA-N -1 1 326.308 2.689 40 0 EFABMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)c(N)c2)c1 ZINC000005003089 210357413 /nfs/dbraw/zinc/35/74/13/210357413.db2.gz UKOOSHZIYCCEPX-UHFFFAOYSA-N -1 1 340.788 2.510 40 0 EFABMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)N1 ZINC000005067315 280071739 /nfs/dbraw/zinc/07/17/39/280071739.db2.gz ZUCZYMAASPVBTI-WDEREUQCSA-N -1 1 345.708 2.770 40 0 EFABMM COc1ccc(-n2c([O-])cc(=O)n(-c3ccccc3)c2=S)cc1 ZINC000003148103 295155369 /nfs/dbraw/zinc/15/53/69/295155369.db2.gz ICIOBPHDYXTPIJ-UHFFFAOYSA-N -1 1 326.377 2.750 40 0 EFABMM Cc1cc(C)c(S(=O)(=O)[N-]c2c(C)nc(N(C)C)nc2C)c(C)c1 ZINC000224295689 301200080 /nfs/dbraw/zinc/20/00/80/301200080.db2.gz RCACMCWIFMMAPF-UHFFFAOYSA-N -1 1 348.472 2.886 40 0 EFABMM Cc1n[nH]c(C(F)F)c1[N-]S(=O)(=O)Cc1cc(C(C)(C)C)on1 ZINC000330596431 311323369 /nfs/dbraw/zinc/32/33/69/311323369.db2.gz ROTCKXVZVZEDJX-UHFFFAOYSA-N -1 1 348.375 2.883 40 0 EFABMM Cc1cccc(OC[C@H](C)NC(=O)c2c(C)nc(C(C)C)[n-]c2=O)c1 ZINC000081584465 473226502 /nfs/dbraw/zinc/22/65/02/473226502.db2.gz IRFHFYLHZPYFIS-ZDUSSCGKSA-N -1 1 343.427 2.707 40 0 EFABMM Cc1ccccc1[C@@H]1C[C@H]1NC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O ZINC000081825036 473261038 /nfs/dbraw/zinc/26/10/38/473261038.db2.gz KSIWSCRCJNBCRK-LSDHHAIUSA-N -1 1 339.439 2.970 40 0 EFABMM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000145530514 473293458 /nfs/dbraw/zinc/29/34/58/473293458.db2.gz MQUDCVKRTVIAJV-UHFFFAOYSA-N -1 1 327.308 2.552 40 0 EFABMM CCN(CCOS(=O)(=O)[O-])C1c2ccccc2-c2ccccc21 ZINC000001670031 471396958 /nfs/dbraw/zinc/39/69/58/471396958.db2.gz JYJIBNIVPROCIB-UHFFFAOYSA-N -1 1 333.409 2.898 40 0 EFABMM CCc1c(C)nc(SCC(=O)Nc2ccc(F)cc2F)[n-]c1=O ZINC000005155390 471488466 /nfs/dbraw/zinc/48/84/66/471488466.db2.gz RBCONUBHGIAUGB-UHFFFAOYSA-N -1 1 339.367 2.650 40 0 EFABMM C/C=C/C=C/C(=O)OCC(=O)[N-]C(=O)c1ccc(C(C)(C)C)cc1 ZINC000005703112 471517493 /nfs/dbraw/zinc/51/74/93/471517493.db2.gz 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/nfs/dbraw/zinc/23/85/52/526238552.db2.gz OBYDVNZPJHPRSU-UHFFFAOYSA-N -1 1 327.384 2.511 40 0 EFABMM C[C@@H](CCCc1ccccc1)C(=O)N1CCC[C@@H](c2nnn[n-]2)C1 ZINC000096492969 1424253458 /nfs/dbraw/zinc/25/34/58/1424253458.db2.gz CVEQBENTWRGQBT-GOEBONIOSA-N -1 1 327.432 2.565 40 0 EFABMM O=C1[C@@H](Cc2ccccc2)S[C@@H](c2ccccc2)N1c1nn[n-]n1 ZINC000257173821 1424511153 /nfs/dbraw/zinc/51/11/53/1424511153.db2.gz YEIQGEBANQUJOU-ZBFHGGJFSA-N -1 1 337.408 2.590 40 0 EFABMM NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])cc1 ZINC000000000103 1024376098 /nfs/dbraw/zinc/37/60/98/1024376098.db2.gz LODGIKWNLDQZBM-LBPRGKRZSA-N -1 1 325.364 2.882 40 0 in-vivo EFABMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(CCNC(C)=O)cc1 ZINC000055563867 214330735 /nfs/dbraw/zinc/33/07/35/214330735.db2.gz SUZJHRMFQRHOIU-UHFFFAOYSA-N -1 1 346.452 2.728 40 0 EFABMM O=C1C(=Cc2ccc([O-])c(Cl)c2)NC(=S)N1Cc1ccco1 ZINC000103917725 219329047 /nfs/dbraw/zinc/32/90/47/219329047.db2.gz XJAJRRXEWMEESJ-GHXNOFRVSA-N -1 1 334.784 2.896 40 0 EFABMM 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Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nc(N)cc(=O)[n-]1 ZINC000009198008 211051956 /nfs/dbraw/zinc/05/19/56/211051956.db2.gz YFKZIRUSCGKWQF-SECBINFHSA-N -1 1 328.397 2.505 40 0 EFABMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cc(C)ccc2C)s1 ZINC000008935681 211019604 /nfs/dbraw/zinc/01/96/04/211019604.db2.gz JSSPLSNGUOLEGH-AWEZNQCLSA-N -1 1 333.457 2.972 40 0 EFABMM O=C(c1ccc(Cl)cc1[O-])N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000096487060 218864794 /nfs/dbraw/zinc/86/47/94/218864794.db2.gz KMRXOTOGUDNKSZ-ABAIWWIYSA-N -1 1 348.830 2.661 40 0 EFABMM COc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1 ZINC000004999453 210356136 /nfs/dbraw/zinc/35/61/36/210356136.db2.gz HUXCEQLXWFUYOV-QMMMGPOBSA-N -1 1 339.804 2.551 40 0 EFABMM CCn1c2ccc([N-]S(=O)(=O)c3ccccc3)cc2n(CC)c1=O ZINC000004756738 210272153 /nfs/dbraw/zinc/27/21/53/210272153.db2.gz LFTXBSJVXCGGGX-UHFFFAOYSA-N -1 1 345.424 2.644 40 0 EFABMM CCc1cc2c(COC(=O)c3ccccn3)cc(=O)oc2cc1[O-] ZINC000007785299 258053387 /nfs/dbraw/zinc/05/33/87/258053387.db2.gz 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471317368 /nfs/dbraw/zinc/31/73/68/471317368.db2.gz VONKEOUDVKUKBY-UHFFFAOYSA-N -1 1 332.425 2.654 40 0 EFABMM COc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1OCc1ccccc1 ZINC000000439321 471359835 /nfs/dbraw/zinc/35/98/35/471359835.db2.gz GTLXVZPTUYNCMY-NTEUORMPSA-N -1 1 340.404 2.619 40 0 EFABMM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3cccc(F)c3)ccc21 ZINC000000429541 471360023 /nfs/dbraw/zinc/36/00/23/471360023.db2.gz UJLHXXRCILJCJQ-UHFFFAOYSA-N -1 1 348.399 2.926 40 0 EFABMM Cc1cc(-c2ccc(/C=C3\NC(=S)[N-]C3=O)o2)ccc1[N+](=O)[O-] ZINC000002933051 471429196 /nfs/dbraw/zinc/42/91/96/471429196.db2.gz HRTRTYMTUXKKCT-XFFZJAGNSA-N -1 1 329.337 2.508 40 0 EFABMM O=C([O-])[C@@H]1Cc2[nH]cnc2[C@H](c2ccc(OCc3ccccc3)cc2)N1 ZINC000005323646 471499711 /nfs/dbraw/zinc/49/97/11/471499711.db2.gz HTAQDIXJJZMJEG-ROUUACIJSA-N -1 1 349.390 2.677 40 0 EFABMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc(OCc3ccccc3)cc2)N1 ZINC000005323646 471499716 /nfs/dbraw/zinc/49/97/16/471499716.db2.gz HTAQDIXJJZMJEG-ROUUACIJSA-N -1 1 349.390 2.677 40 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536864435 /nfs/dbraw/zinc/86/44/35/536864435.db2.gz YCTGJFMKERXZHN-ZDUSSCGKSA-N -1 1 349.387 2.623 40 0 EFABMM CCOC(=O)CN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000205691612 568422517 /nfs/dbraw/zinc/42/25/17/568422517.db2.gz UNWKYTKGMZQVRF-IZZDOVSWSA-N -1 1 341.772 2.645 40 0 EFABMM Brc1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)cc1 ZINC000005864146 1423694125 /nfs/dbraw/zinc/69/41/25/1423694125.db2.gz GTVBXWOPIMYWIN-VGOFMYFVSA-N -1 1 333.149 2.668 40 0 EFABMM