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(NCC(F)(F)C(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000791405597 1077400925 /nfs/dbraw/zinc/40/09/25/1077400925.db2.gz SDTRCXXCQGVAFB-UHFFFAOYSA-N -2 1 412.386 2.885 20 10 HFCDML C[C@@H]1COCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804618074 1078667533 /nfs/dbraw/zinc/66/75/33/1078667533.db2.gz MHSNFSJKUZCYOE-CHWSQXEVSA-N -2 1 410.517 2.657 20 10 HFCDML O=C(NCc1cccnc1F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000794007296 1078361266 /nfs/dbraw/zinc/36/12/66/1078361266.db2.gz OQTGPEDLYMABKY-UHFFFAOYSA-N -2 1 407.448 2.719 20 10 HFCDML CCC[C@@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCOC1 ZINC000804537631 1078585481 /nfs/dbraw/zinc/58/54/81/1078585481.db2.gz ZWXSYOUSXCTVIM-GOSISDBHSA-N -2 1 410.517 2.944 20 10 HFCDML C[C@@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@H](C2CC2)O1 ZINC000792494139 1077866014 /nfs/dbraw/zinc/86/60/14/1077866014.db2.gz QACPRBPBRFITNG-SJKOYZFVSA-N -2 1 422.528 2.894 20 10 HFCDML CO[C@]1(C)CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000792504289 1077869447 /nfs/dbraw/zinc/86/94/47/1077869447.db2.gz HMYJEDOJLXMBSS-GOSISDBHSA-N -2 1 410.517 2.896 20 10 HFCDML C[C@]1(O)CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000792593013 1077927693 /nfs/dbraw/zinc/92/76/93/1077927693.db2.gz FJJSJUXKBWBLGB-SFHVURJKSA-N -2 1 410.517 2.632 20 10 HFCDML CCC[C@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCOC1 ZINC000804537632 1078585422 /nfs/dbraw/zinc/58/54/22/1078585422.db2.gz ZWXSYOUSXCTVIM-SFHVURJKSA-N -2 1 410.517 2.944 20 10 HFCDML C[C@H]1COCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804618077 1078667509 /nfs/dbraw/zinc/66/75/09/1078667509.db2.gz MHSNFSJKUZCYOE-STQMWFEESA-N -2 1 410.517 2.657 20 10 HFCDML C[C@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@H](C2CC2)O1 ZINC000792494140 1077865976 /nfs/dbraw/zinc/86/59/76/1077865976.db2.gz QACPRBPBRFITNG-YVEFUNNKSA-N -2 1 422.528 2.894 20 10 HFCDML CCC(O)(CC)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000788569766 1077209017 /nfs/dbraw/zinc/20/90/17/1077209017.db2.gz JXYCIWWTTGQJKX-UHFFFAOYSA-N -2 1 412.533 2.926 20 10 HFCDML C[C@@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@@H](C2CC2)O1 ZINC000792494137 1077865961 /nfs/dbraw/zinc/86/59/61/1077865961.db2.gz QACPRBPBRFITNG-PXAZEXFGSA-N -2 1 422.528 2.894 20 10 HFCDML C[C@@]1(O)CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1 ZINC000792593012 1077927449 /nfs/dbraw/zinc/92/74/49/1077927449.db2.gz FJJSJUXKBWBLGB-GOSISDBHSA-N -2 1 410.517 2.632 20 10 HFCDML O=C(N[C@@H](CO)CC1CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000794121182 1078374429 /nfs/dbraw/zinc/37/44/29/1078374429.db2.gz FUEHUYGRGSJBJQ-CQSZACIVSA-N -2 1 410.517 2.535 20 10 HFCDML C[C@H]1CN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C[C@@H](C2CC2)O1 ZINC000792494138 1077865910 /nfs/dbraw/zinc/86/59/10/1077865910.db2.gz QACPRBPBRFITNG-SJCJKPOMSA-N -2 1 422.528 2.894 20 10 HFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(OC)cc1[N-]S(=O)(=O)CC ZINC000790415707 1078021416 /nfs/dbraw/zinc/02/14/16/1078021416.db2.gz IIYIIPQGKVYLPS-UHFFFAOYSA-N -2 1 414.505 2.526 20 10 HFCDML CCOC(=O)c1cc(Cl)cc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000793409011 1078158223 /nfs/dbraw/zinc/15/82/23/1078158223.db2.gz MRFDIFHAONMGMS-UHFFFAOYSA-N -2 1 400.796 2.931 20 10 HFCDML O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])N1CCCc2n[nH]cc21 ZINC000790070862 1077921380 /nfs/dbraw/zinc/92/13/80/1077921380.db2.gz PSXWDFKZXNVZIC-UHFFFAOYSA-N -2 1 404.473 2.571 20 10 HFCDML Cc1nnc(N(C)C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])s1 ZINC000794002675 1078360029 /nfs/dbraw/zinc/36/00/29/1078360029.db2.gz OZOKXRKMPXJVTB-UHFFFAOYSA-N -2 1 410.502 2.691 20 10 HFCDML Cc1c(CN(C)C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])cnn1C ZINC000791084476 1077281145 /nfs/dbraw/zinc/28/11/45/1077281145.db2.gz WDBGSTUILPRRHX-UHFFFAOYSA-N -2 1 420.516 2.569 20 10 HFCDML C[C@@H]1COCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804618075 1078667453 /nfs/dbraw/zinc/66/74/53/1078667453.db2.gz MHSNFSJKUZCYOE-OLZOCXBDSA-N -2 1 410.517 2.657 20 10 HFCDML CC(C)[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(C)(C)O ZINC000791050045 1077283589 /nfs/dbraw/zinc/28/35/89/1077283589.db2.gz KGUVXUBXGASKJM-INIZCTEOSA-N -2 1 412.533 2.780 20 10 HFCDML Cc1ccc(S(=O)(=O)[N-]c2ccc(NCC(=O)c3ccc([O-])c(O)c3)cn2)cc1 ZINC001170316651 1077941557 /nfs/dbraw/zinc/94/15/57/1077941557.db2.gz WKLMUAQXACXMII-UHFFFAOYSA-N -2 1 413.455 2.897 20 10 HFCDML COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1C(F)(F)F ZINC000790068147 1077920869 /nfs/dbraw/zinc/92/08/69/1077920869.db2.gz NENPSZMDBVMSGG-UHFFFAOYSA-N -2 1 420.321 2.907 20 10 HFCDML COCCC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCC1 ZINC000794164528 1078379317 /nfs/dbraw/zinc/37/93/17/1078379317.db2.gz VPPIYOCSRJZRNN-UHFFFAOYSA-N -2 1 410.517 2.944 20 10 HFCDML CCc1cnc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])o1 ZINC000788150643 1077065456 /nfs/dbraw/zinc/06/54/56/1077065456.db2.gz VSIYMLHYIXSASU-UHFFFAOYSA-N -2 1 407.473 2.735 20 10 HFCDML CO[C@@]1(C)CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000792504290 1077869782 /nfs/dbraw/zinc/86/97/82/1077869782.db2.gz HMYJEDOJLXMBSS-SFHVURJKSA-N -2 1 410.517 2.896 20 10 HFCDML COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1C(F)(F)F ZINC000790068556 1077920608 /nfs/dbraw/zinc/92/06/08/1077920608.db2.gz NRGVYEPYQIZUFV-UHFFFAOYSA-N -2 1 419.333 2.697 20 10 HFCDML O=C(NCCOC(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000789856429 1077840191 /nfs/dbraw/zinc/84/01/91/1077840191.db2.gz BTLBLZUNEXFBMB-UHFFFAOYSA-N -2 1 410.395 2.521 20 10 HFCDML Cc1cccc(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])n1 ZINC000792495232 1077866163 /nfs/dbraw/zinc/86/61/63/1077866163.db2.gz LHLRMGHEJYWAPD-UHFFFAOYSA-N -2 1 417.512 2.930 20 10 HFCDML C[C@H]1COCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000804618076 1078667406 /nfs/dbraw/zinc/66/74/06/1078667406.db2.gz MHSNFSJKUZCYOE-QWHCGFSZSA-N -2 1 410.517 2.657 20 10 HFCDML O=C(N[C@H](CO)CC1CCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000794121179 1078374496 /nfs/dbraw/zinc/37/44/96/1078374496.db2.gz FUEHUYGRGSJBJQ-AWEZNQCLSA-N -2 1 410.517 2.535 20 10 HFCDML