smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000035397220 521375716 /nfs/dbraw/zinc/37/57/16/521375716.db2.gz BEYJUWWMBDDEKM-UHFFFAOYSA-N -2 1 429.473 3.746 50 0 IHAAML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1 ZINC000006141464 556076947 /nfs/dbraw/zinc/07/69/47/556076947.db2.gz BADFKMASZGUKLB-UXHICEINSA-N -2 1 430.526 3.934 50 0 IHAAML CC(=O)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1 ZINC000064843426 568970452 /nfs/dbraw/zinc/97/04/52/568970452.db2.gz HQCYAPSZJRDISE-UHFFFAOYSA-N -2 1 431.514 3.554 50 0 IHAAML CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000252492352 569187874 /nfs/dbraw/zinc/18/78/74/569187874.db2.gz MJQAFDCFWMUFLY-VQTJNVASSA-N -2 1 437.521 3.881 50 0 IHAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3cn4ccsc4n3)cc2)cc1 ZINC000020627829 527601961 /nfs/dbraw/zinc/60/19/61/527601961.db2.gz DITIQALVWMRXOE-UHFFFAOYSA-N -2 1 427.507 3.881 50 0 IHAAML O=C([O-])CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000017097368 556661698 /nfs/dbraw/zinc/66/16/98/556661698.db2.gz VXNBFYZQFYAUFL-UHFFFAOYSA-N -2 1 431.297 3.988 50 0 IHAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1 ZINC000002850412 132257623 /nfs/dbraw/zinc/25/76/23/132257623.db2.gz LSTFKHGSLWUCCH-UHFFFAOYSA-N -2 1 436.489 3.779 50 0 IHAAML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000012740747 526237051 /nfs/dbraw/zinc/23/70/51/526237051.db2.gz ZARWEZGHKGKGMG-UHFFFAOYSA-N -2 1 444.488 3.618 50 0 IHAAML CC(C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1 ZINC000016122047 556584338 /nfs/dbraw/zinc/58/43/38/556584338.db2.gz WLRVHXGIEYEJAW-UHFFFAOYSA-N -2 1 441.303 3.543 50 0 IHAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NC[C@@H](CC(=O)[O-])c1ccc(Cl)cc1 ZINC000013569438 556521547 /nfs/dbraw/zinc/52/15/47/556521547.db2.gz JKNPJCOVCGNUOV-OAHLLOKOSA-N -2 1 443.883 3.768 50 0 IHAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(C)Cc2ccccc2)cc1 ZINC000033253901 556894216 /nfs/dbraw/zinc/89/42/16/556894216.db2.gz QZVJWXNLWXRTPO-UHFFFAOYSA-N -2 1 426.494 3.831 50 0 IHAAML CS[C@@H]1CCC[C@@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000078814764 569319306 /nfs/dbraw/zinc/31/93/06/569319306.db2.gz ZUOSSOYNHKRFCR-TZMCWYRMSA-N -2 1 426.585 3.659 50 0 IHAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000035397359 524018100 /nfs/dbraw/zinc/01/81/00/524018100.db2.gz FQAXHGLDRWMWPO-UHFFFAOYSA-N -2 1 425.510 3.779 50 0 IHAAML Cc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000003117294 555888463 /nfs/dbraw/zinc/88/84/63/555888463.db2.gz ZYNOMPBRQZTNCK-UHFFFAOYSA-N -2 1 428.441 3.885 50 0 IHAAML Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1C ZINC000009493200 562972132 /nfs/dbraw/zinc/97/21/32/562972132.db2.gz AIPQAOIGPSXHOW-UHFFFAOYSA-N -2 1 441.918 3.546 50 0 IHAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccc(F)cc2F)o1 ZINC000002789958 556139318 /nfs/dbraw/zinc/13/93/18/556139318.db2.gz VZSLGLPWQHDYNU-UHFFFAOYSA-N -2 1 429.404 3.519 50 0 IHAAML Cc1ccc(S(=O)(=O)[N-]c2cccc(NC(=O)N3CCCCCC3)c2)cc1C(=O)[O-] ZINC000058162115 556765758 /nfs/dbraw/zinc/76/57/58/556765758.db2.gz CAOPIDWKZGVAED-UHFFFAOYSA-N -2 1 431.514 3.902 50 0 IHAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Br ZINC000016100034 557469283 /nfs/dbraw/zinc/46/92/83/557469283.db2.gz UHQVDLPQKBSPCC-UHFFFAOYSA-N -2 1 435.093 3.711 50 0 IHAAML CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])c(F)cc1F ZINC000065515875 569139026 /nfs/dbraw/zinc/13/90/26/569139026.db2.gz PRYRRRKNYTVPQZ-UHFFFAOYSA-N -2 1 436.230 3.625 50 0 IHAAML Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000095950226 569376647 /nfs/dbraw/zinc/37/66/47/569376647.db2.gz OUBZDBWTVGXPHO-UHFFFAOYSA-N -2 1 441.918 3.546 50 0 IHAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)cc1C(=O)[O-] ZINC000012552511 525594519 /nfs/dbraw/zinc/59/45/19/525594519.db2.gz RWVZYTKHARXEIB-UHFFFAOYSA-N -2 1 425.388 3.699 50 0 IHAAML Cc1nnc([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)o2)s1 ZINC000035597514 526368427 /nfs/dbraw/zinc/36/84/27/526368427.db2.gz GNTWIGWPAIYVMD-UHFFFAOYSA-N -2 1 432.405 3.511 50 0 IHAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCCC4)sc3c2)cc1 ZINC000012560830 527601235 /nfs/dbraw/zinc/60/12/35/527601235.db2.gz SFIMJQRSCGZLKR-UHFFFAOYSA-N -2 1 431.539 3.715 50 0 IHAAML Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)no1 ZINC000003274059 556807817 /nfs/dbraw/zinc/80/78/17/556807817.db2.gz BHRWTFQNLKVJOP-UHFFFAOYSA-N -2 1 443.506 3.738 50 0 IHAAML CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n(CCC2=CCCCC2)c1=O ZINC000009043160 569497835 /nfs/dbraw/zinc/49/78/35/569497835.db2.gz PHGNPIHHGDQPKR-QFIPXVFZSA-N -2 1 434.540 3.994 50 0 biogenic IHAAML CC(C)CN(CC(C)C)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000009292084 569519933 /nfs/dbraw/zinc/51/99/33/569519933.db2.gz VDUZFPUOYWUTHJ-UHFFFAOYSA-N -2 1 432.542 3.940 50 0 IHAAML O=S(=O)([N-]c1nccs1)c1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000072312998 556688426 /nfs/dbraw/zinc/68/84/26/556688426.db2.gz HMIJJADELVJFTN-UHFFFAOYSA-N -2 1 445.547 3.898 50 0 IHAAML O=C([O-])c1cc2c(c(S(=O)(=O)[N-]c3cc(Cl)c(Cl)c(C(=O)[O-])c3)c1)CCC2 ZINC000072312994 557334188 /nfs/dbraw/zinc/33/41/88/557334188.db2.gz WTKMVXKAYKEGLO-UHFFFAOYSA-N -3 1 430.265 3.679 50 0 IHAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000035397225 521376815 /nfs/dbraw/zinc/37/68/15/521376815.db2.gz PZVVTPFCNNPAHB-UHFFFAOYSA-N -2 1 425.510 3.916 50 0 IHAAML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1 ZINC000006141467 556077026 /nfs/dbraw/zinc/07/70/26/556077026.db2.gz BADFKMASZGUKLB-PMACEKPBSA-N -2 1 430.526 3.934 50 0 IHAAML NC(=O)c1cc(-c2nc3ccc(Cl)cn3c2-c2c([O-])c3ccccc3oc2=O)ccc1[O-] ZINC000604419526 557251484 /nfs/dbraw/zinc/25/14/84/557251484.db2.gz IRVPNVGSHCRZHX-UHFFFAOYSA-N -2 1 447.834 3.938 50 0 IHAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccccc2Cl)o1 ZINC000102443055 557325837 /nfs/dbraw/zinc/32/58/37/557325837.db2.gz GXXNHWFZCZXWMF-UHFFFAOYSA-N -2 1 427.869 3.895 50 0 IHAAML COc1cc(Br)c(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1C(=O)[O-] ZINC000084187891 568796026 /nfs/dbraw/zinc/79/60/26/568796026.db2.gz KRUQVFYPCLZGPD-UHFFFAOYSA-N -2 1 434.695 3.919 50 0 IHAAML CN(C)c1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000071798577 569581505 /nfs/dbraw/zinc/58/15/05/569581505.db2.gz INBYJFJSWCBZOJ-UHFFFAOYSA-N -2 1 433.711 3.668 50 0 IHAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cnc1N1CCCCCC1 ZINC000035397428 526353920 /nfs/dbraw/zinc/35/39/20/526353920.db2.gz GNBWMAMAKISTLP-UHFFFAOYSA-N -2 1 429.542 3.840 50 0 IHAAML O=C([N-]n1c(=O)c2c3c(sc2[n-]c1=S)CCC3)c1cc(Br)cs1 ZINC000017095732 556659277 /nfs/dbraw/zinc/65/92/77/556659277.db2.gz GFMLHIRNEDRFGN-UHFFFAOYSA-N -2 1 428.358 3.817 50 0 IHAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccc3c(c2)CCC3)o1 ZINC000002789669 556139296 /nfs/dbraw/zinc/13/92/96/556139296.db2.gz CKVXHFKYUWACNT-UHFFFAOYSA-N -2 1 433.489 3.730 50 0 IHAAML CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC(C)C)c(=O)c3c2)cc1 ZINC000006181490 568868969 /nfs/dbraw/zinc/86/89/69/568868969.db2.gz SXPSPKLWMVGVEF-UHFFFAOYSA-N -2 1 441.553 3.667 50 0 IHAAML COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1OC(F)F ZINC000040115194 569489154 /nfs/dbraw/zinc/48/91/54/569489154.db2.gz ZOUQBKVIHICGRA-UHFFFAOYSA-N -2 1 427.425 3.674 50 0 IHAAML Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1C(=O)[O-] ZINC000012583697 525608937 /nfs/dbraw/zinc/60/89/37/525608937.db2.gz CRHGQFGCLJOOKC-UHFFFAOYSA-N -2 1 442.415 3.861 50 0 IHAAML O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000012926803 527658050 /nfs/dbraw/zinc/65/80/50/527658050.db2.gz SDWGBSQMFXTECB-QZTJIDSGSA-N -2 1 434.901 3.746 50 0 IHAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1C ZINC000064843285 568971038 /nfs/dbraw/zinc/97/10/38/568971038.db2.gz XYPVYGFGZCTNDV-UHFFFAOYSA-N -2 1 425.510 3.834 50 0 IHAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c1 ZINC000064843299 568971233 /nfs/dbraw/zinc/97/12/33/568971233.db2.gz OOVIAJQKYSVHEP-UHFFFAOYSA-N -2 1 425.510 3.834 50 0 IHAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000035397221 521375641 /nfs/dbraw/zinc/37/56/41/521375641.db2.gz KBJKUHPQXOBVIF-UHFFFAOYSA-N -2 1 441.509 3.616 50 0 IHAAML O=C([N-]n1c(=O)c2c3c(sc2[n-]c1=S)CCC3)c1ccc(Br)s1 ZINC000017095731 556659271 /nfs/dbraw/zinc/65/92/71/556659271.db2.gz QMXDUTVYKHWXFO-UHFFFAOYSA-N -2 1 428.358 3.817 50 0 IHAAML CCc1c(C(=O)[O-])nnn1-c1cccc([N-]S(=O)(=O)c2ccc(CCC(C)C)cc2)c1 ZINC000040146645 569492290 /nfs/dbraw/zinc/49/22/90/569492290.db2.gz RMEUKTHFIDPHCL-UHFFFAOYSA-N -2 1 442.541 3.917 50 0 IHAAML CCOc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1 ZINC000064472345 568930086 /nfs/dbraw/zinc/93/00/86/568930086.db2.gz LFJXAKQAIQCQGL-UHFFFAOYSA-N -2 1 441.509 3.616 50 0 IHAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c1 ZINC000064843275 568971087 /nfs/dbraw/zinc/97/10/87/568971087.db2.gz SCNYSCUECKORJR-UHFFFAOYSA-N -2 1 425.510 3.834 50 0 IHAAML CC(=O)c1cc(Br)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C ZINC000096009477 569379624 /nfs/dbraw/zinc/37/96/24/569379624.db2.gz PTQNIAMSHGBOBG-UHFFFAOYSA-N -2 1 426.288 3.768 50 0 IHAAML COc1ccc(S(=O)(=O)[N-]c2cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000035397509 525088463 /nfs/dbraw/zinc/08/84/63/525088463.db2.gz ZLAHFWRCMBTLLN-UHFFFAOYSA-N -2 1 435.546 3.708 50 0 IHAAML O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000012926798 526316807 /nfs/dbraw/zinc/31/68/07/526316807.db2.gz SDWGBSQMFXTECB-ROUUACIJSA-N -2 1 434.901 3.746 50 0 IHAAML CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1 ZINC000000787695 555556699 /nfs/dbraw/zinc/55/66/99/555556699.db2.gz ALDSAVIFZRCZTI-UHFFFAOYSA-N -2 1 438.461 3.641 50 0 IHAAML Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(F)c1 ZINC000001196481 555676926 /nfs/dbraw/zinc/67/69/26/555676926.db2.gz KQXBEIPUXJBKPB-UHFFFAOYSA-N -2 1 428.441 3.885 50 0 IHAAML Cc1cc(N2CCSCC2)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC000060266398 556601024 /nfs/dbraw/zinc/60/10/24/556601024.db2.gz MMXUJVAIPUPJMT-UHFFFAOYSA-N -2 1 444.937 3.840 50 0 IHAAML O=C([N-]n1c(=O)c2c3c(sc2[n-]c1=S)CCCC3)c1ccc(Br)o1 ZINC000017094741 556657859 /nfs/dbraw/zinc/65/78/59/556657859.db2.gz MXGATOAASQQXMD-UHFFFAOYSA-N -2 1 426.317 3.739 50 0 IHAAML CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000252492350 569187849 /nfs/dbraw/zinc/18/78/49/569187849.db2.gz MJQAFDCFWMUFLY-PMACEKPBSA-N -2 1 437.521 3.881 50 0 IHAAML O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000012926807 526318041 /nfs/dbraw/zinc/31/80/41/526318041.db2.gz SDWGBSQMFXTECB-MSOLQXFVSA-N -2 1 434.901 3.746 50 0 IHAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1 ZINC000009335490 562969367 /nfs/dbraw/zinc/96/93/67/562969367.db2.gz FEVKOYDOEFRIDM-UHFFFAOYSA-N -2 1 426.475 3.551 50 0 IHAAML CS[C@H]1CCC[C@@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000078814770 569319338 /nfs/dbraw/zinc/31/93/38/569319338.db2.gz ZUOSSOYNHKRFCR-OCCSQVGLSA-N -2 1 426.585 3.659 50 0 IHAAML O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000008824909 569477307 /nfs/dbraw/zinc/47/73/07/569477307.db2.gz WOGPPHBOKXXXBF-UHFFFAOYSA-N -2 1 430.526 3.740 50 0 IHAAML COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Br)cc1Cl ZINC000089457561 568925620 /nfs/dbraw/zinc/92/56/20/568925620.db2.gz JVCZDKAWYYETSU-UHFFFAOYSA-N -2 1 438.658 3.749 50 0 IHAAML CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1CC ZINC000095995707 569584840 /nfs/dbraw/zinc/58/48/40/569584840.db2.gz QABZCJGCUGOKGF-UHFFFAOYSA-N -2 1 445.566 3.808 50 0 IHAAML Cc1c(C(=O)[O-])sc2[n-]c(=S)n(NC(=O)c3cc4c(s3)CCCCC4)c(=O)c12 ZINC000017099647 556664958 /nfs/dbraw/zinc/66/49/58/556664958.db2.gz CZDKFROFCJSILK-UHFFFAOYSA-N -2 1 435.552 3.842 50 0 IHAAML COc1cc(S(=O)(=O)[N-]c2cccc(Nc3nc(C)cs3)c2)cc(C(=O)[O-])c1OC ZINC000048302011 557063052 /nfs/dbraw/zinc/06/30/52/557063052.db2.gz WFFKWZMMSMHLHR-UHFFFAOYSA-N -2 1 449.510 3.711 50 0 IHAAML COc1ccc(Br)c(C(=O)[O-])c1[N-]S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000072301092 557221204 /nfs/dbraw/zinc/22/12/04/557221204.db2.gz XQGTYOGYOHIWBB-MDZDMXLPSA-N -2 1 426.288 3.877 50 0 IHAAML CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)c1 ZINC000001023801 568653262 /nfs/dbraw/zinc/65/32/62/568653262.db2.gz YUKZNKQZLKDRST-UHFFFAOYSA-N -2 1 438.461 3.641 50 0 IHAAML CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)cc1 ZINC000096580776 569401710 /nfs/dbraw/zinc/40/17/10/569401710.db2.gz VKWBOQPNBPZZKP-UHFFFAOYSA-N -2 1 440.477 3.837 50 0 IHAAML CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-] ZINC000035397496 520485082 /nfs/dbraw/zinc/48/50/82/520485082.db2.gz NKTACTGWESXLKX-UHFFFAOYSA-N -2 1 441.937 3.869 50 0 IHAAML Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2)no1 ZINC000012521114 525288200 /nfs/dbraw/zinc/28/82/00/525288200.db2.gz PVCWIHYOEQMZJS-UHFFFAOYSA-N -2 1 435.527 3.708 50 0 IHAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Br)c2)ccc1Br ZINC000013345382 557306584 /nfs/dbraw/zinc/30/65/84/557306584.db2.gz OMHXGDXMVXYLRW-UHFFFAOYSA-N -2 1 435.093 3.711 50 0 IHAAML CC(=O)Oc1c(SCC(=O)[O-])cc([N-]S(=O)(=O)c2ccc(F)cc2)c2ccccc21 ZINC000008439342 562949451 /nfs/dbraw/zinc/94/94/51/562949451.db2.gz XXWGOUBBDOVCOB-UHFFFAOYSA-N -2 1 449.481 3.882 50 0 IHAAML CCc1ccc([C@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000252492351 569187888 /nfs/dbraw/zinc/18/78/88/569187888.db2.gz MJQAFDCFWMUFLY-UXHICEINSA-N -2 1 437.521 3.881 50 0 IHAAML Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)[nH]n1 ZINC000170658275 569192521 /nfs/dbraw/zinc/19/25/21/569192521.db2.gz QPUVGNQIRANJMR-UHFFFAOYSA-N -2 1 436.287 3.647 50 0 IHAAML COc1ccc(Br)c(C(=O)[O-])c1[N-]S(=O)(=O)/C=C\c1ccc(C)cc1 ZINC000096035246 569380860 /nfs/dbraw/zinc/38/08/60/569380860.db2.gz XQGTYOGYOHIWBB-KTKRTIGZSA-N -2 1 426.288 3.877 50 0 IHAAML CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000003448188 569451447 /nfs/dbraw/zinc/45/14/47/569451447.db2.gz ZLWNLSRSVYJWJN-UHFFFAOYSA-N -2 1 437.568 3.868 50 0 IHAAML CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n([C@@H](C)c2ccccc2)c1=O ZINC000009042223 569497778 /nfs/dbraw/zinc/49/77/78/569497778.db2.gz OAWQTLWJWDGFMD-OYHNWAKOSA-N -2 1 430.508 3.713 50 0 biogenic IHAAML COc1ccc(S(=O)(=O)[N-]c2cc(F)c(OC(C)(C)C)cc2C(=O)[O-])cc1OC ZINC000072301089 556524079 /nfs/dbraw/zinc/52/40/79/556524079.db2.gz USSHXFSIJQWXIC-UHFFFAOYSA-N -2 1 427.450 3.519 50 0 IHAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000035397236 521377088 /nfs/dbraw/zinc/37/70/88/521377088.db2.gz ZVPLCEDPROKVQN-UHFFFAOYSA-N -2 1 447.463 3.885 50 0 IHAAML Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1cccc(F)c1 ZINC000001195972 555676719 /nfs/dbraw/zinc/67/67/19/555676719.db2.gz LCSHIWSDLPRDQT-UHFFFAOYSA-N -2 1 428.441 3.885 50 0 IHAAML O=C([O-])CCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1 ZINC000009670126 569558240 /nfs/dbraw/zinc/55/82/40/569558240.db2.gz ZXXNWXGSYRVRGR-UHFFFAOYSA-N -2 1 444.481 3.996 50 0 IHAAML CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)c1 ZINC000000797257 555558359 /nfs/dbraw/zinc/55/83/59/555558359.db2.gz MGYJWWMJBPSBDO-UHFFFAOYSA-N -2 1 438.461 3.641 50 0 IHAAML Cc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c(S(=O)(=O)c2ccccc2)c1 ZINC000001196507 555676994 /nfs/dbraw/zinc/67/69/94/555676994.db2.gz MWNFJTMJWDVDBS-UHFFFAOYSA-N -2 1 445.518 3.635 50 0 IHAAML CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)c1 ZINC000001196250 568736774 /nfs/dbraw/zinc/73/67/74/568736774.db2.gz PUBUOTFILXLRAK-UHFFFAOYSA-N -2 1 438.461 3.641 50 0 IHAAML CS[C@H]1CCC[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000078814760 569319344 /nfs/dbraw/zinc/31/93/44/569319344.db2.gz ZUOSSOYNHKRFCR-JSGCOSHPSA-N -2 1 426.585 3.659 50 0 IHAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccc(Cl)cc2)o1 ZINC000002790798 556140266 /nfs/dbraw/zinc/14/02/66/556140266.db2.gz RBYSMYOHAJHASN-UHFFFAOYSA-N -2 1 427.869 3.895 50 0 IHAAML CCc1ccc([C@H]2CC(c3ccc(OC)cc3)=NN2c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000252492353 569187868 /nfs/dbraw/zinc/18/78/68/569187868.db2.gz MJQAFDCFWMUFLY-WOJBJXKFSA-N -2 1 437.521 3.881 50 0 IHAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000035397238 521376483 /nfs/dbraw/zinc/37/64/83/521376483.db2.gz KWAGUVKWUAFCHN-UHFFFAOYSA-N -2 1 425.510 3.916 50 0 IHAAML CCN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])nc([O-])n([C@@H](C)c2ccccc2)c1=O ZINC000009042220 569497759 /nfs/dbraw/zinc/49/77/59/569497759.db2.gz OAWQTLWJWDGFMD-NYHFZMIOSA-N -2 1 430.508 3.713 50 0 biogenic IHAAML COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCCCCC3)c(C(=O)[O-])c2)cc1Cl ZINC000035397432 525090651 /nfs/dbraw/zinc/09/06/51/525090651.db2.gz WFNVQDFZTNWZPM-UHFFFAOYSA-N -2 1 439.921 3.623 50 0 IHAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cnc1N1CCCCCCC1 ZINC000035397613 526352812 /nfs/dbraw/zinc/35/28/12/526352812.db2.gz HZYXHJIETTYSAG-UHFFFAOYSA-N -2 1 425.457 3.629 50 0 IHAAML O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000012926794 527657830 /nfs/dbraw/zinc/65/78/30/527657830.db2.gz SDWGBSQMFXTECB-ZWKOTPCHSA-N -2 1 434.901 3.746 50 0 IHAAML CS[C@@H]1CCC[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000078814754 556736618 /nfs/dbraw/zinc/73/66/18/556736618.db2.gz ZUOSSOYNHKRFCR-GXTWGEPZSA-N -2 1 426.585 3.659 50 0 IHAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)c(C)c1 ZINC000064843283 568970945 /nfs/dbraw/zinc/97/09/45/568970945.db2.gz OLUYVYZDUTVOMD-UHFFFAOYSA-N -2 1 425.510 3.834 50 0 IHAAML O=S(=O)([N-]c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1O)c1cccs1 ZINC000009493774 569540783 /nfs/dbraw/zinc/54/07/83/569540783.db2.gz ADOQXHQUQDVOBJ-UHFFFAOYSA-N -2 1 444.943 3.709 50 0 IHAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NC[C@H](CC(=O)[O-])c1ccc(Cl)cc1 ZINC000042711665 525966192 /nfs/dbraw/zinc/96/61/92/525966192.db2.gz JKNPJCOVCGNUOV-HNNXBMFYSA-N -2 1 443.883 3.768 50 0 IHAAML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)c1 ZINC000006141468 193881469 /nfs/dbraw/zinc/88/14/69/193881469.db2.gz BADFKMASZGUKLB-WOJBJXKFSA-N -2 1 430.526 3.934 50 0 IHAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000035397231 521376494 /nfs/dbraw/zinc/37/64/94/521376494.db2.gz IRSRTKCVJJZUJG-UHFFFAOYSA-N -2 1 425.510 3.916 50 0 IHAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1cnc(N(C)Cc2ccccc2)c(C(=O)[O-])c1 ZINC000035397363 524874398 /nfs/dbraw/zinc/87/43/98/524874398.db2.gz DTHTWAJEDFEDFX-UHFFFAOYSA-N -2 1 429.473 3.665 50 0 IHAAML Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1C ZINC000021883442 526488914 /nfs/dbraw/zinc/48/89/14/526488914.db2.gz FYJSEYULGFFHNH-UHFFFAOYSA-N -2 1 443.525 3.778 50 0 IHAAML O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000002679561 556118749 /nfs/dbraw/zinc/11/87/49/556118749.db2.gz HTCHXGROXFOVSO-UHFFFAOYSA-N -2 1 445.547 3.898 50 0 IHAAML Cc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(C(=O)CCC(=O)[O-])c1 ZINC000079054848 556738089 /nfs/dbraw/zinc/73/80/89/556738089.db2.gz AWJCIZJUKZQQTA-UHFFFAOYSA-N -2 1 426.288 3.606 50 0 IHAAML CCCCCn1c2ccccc2c([O-])c(C(=O)Nc2c([O-])c3ccccc3[nH]c2=O)c1=O ZINC000101441906 557285634 /nfs/dbraw/zinc/28/56/34/557285634.db2.gz WIHOBHBNMHZUMO-UHFFFAOYSA-N -2 1 433.464 3.697 50 0 IHAAML Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)c1C ZINC000002636140 562929025 /nfs/dbraw/zinc/92/90/25/562929025.db2.gz CJHZAHXBFRCAFO-UHFFFAOYSA-N -2 1 435.527 3.510 50 0 IHAAML Cc1cc([N-]S(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)ccc1C(=O)[O-] ZINC000096011307 569379756 /nfs/dbraw/zinc/37/97/56/569379756.db2.gz WDDFZTDTQVTSCV-UHFFFAOYSA-N -3 1 448.678 3.608 50 0 IHAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCCCC4)c2)c1C ZINC000013078967 556455994 /nfs/dbraw/zinc/45/59/94/556455994.db2.gz GBXQKZRADYOBPF-UHFFFAOYSA-N -2 1 440.525 3.787 50 0 IHAAML CCCCN(C)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2NC(C)=O)c(C(=O)[O-])c1 ZINC000033007402 556655598 /nfs/dbraw/zinc/65/55/98/556655598.db2.gz SPQOBSCWLGHCFI-UHFFFAOYSA-N -2 1 433.530 3.689 50 0 IHAAML Cc1nc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)[n-]c(=O)c1Cc1ccccc1Cl ZINC000018191180 557246262 /nfs/dbraw/zinc/24/62/62/557246262.db2.gz YTTMNNBZWNJHOK-UHFFFAOYSA-N -2 1 443.912 3.752 50 0 IHAAML CC1CCN(c2ncc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1 ZINC000035397332 521048190 /nfs/dbraw/zinc/04/81/90/521048190.db2.gz AGMRDOOQQQGSPE-UHFFFAOYSA-N -2 1 429.542 3.696 50 0 IHAAML CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-] ZINC000035397386 521650998 /nfs/dbraw/zinc/65/09/98/521650998.db2.gz XVBYOGCHUONVBJ-UHFFFAOYSA-N -2 1 441.937 3.869 50 0 IHAAML Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)no1 ZINC000016130425 556584848 /nfs/dbraw/zinc/58/48/48/556584848.db2.gz KJRQQSAPVYPOSF-UHFFFAOYSA-N -2 1 449.554 3.818 50 0 IHAAML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)c1 ZINC000006029242 562945959 /nfs/dbraw/zinc/94/59/59/562945959.db2.gz BADFKMASZGUKLB-VQTJNVASSA-N -2 1 430.526 3.934 50 0 IHAAML