smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(-c2ccc(NCc3ccc(N4CCC(CO)CC4)cc3)nc2)[n-]c(=O)c1C ZINC000301380113 970897386 /nfs/dbraw/zinc/89/73/86/970897386.db2.gz TWZDPTWSMZKHFC-UHFFFAOYSA-N -1 1 419.529 3.682 20 10 HHCDMM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1Br ZINC000323010236 972707531 /nfs/dbraw/zinc/70/75/31/972707531.db2.gz GCVNAGYFHAPFRO-UHFFFAOYSA-N -1 1 420.668 3.616 20 10 HHCDMM Cc1cc(Br)cn2cc(CN[C@H](C)c3cc([N+](=O)[O-])ccc3[O-])nc12 ZINC000760880424 1074478948 /nfs/dbraw/zinc/47/89/48/1074478948.db2.gz JSENJFABPFGBBD-LLVKDONJSA-N -1 1 405.252 3.870 20 10 HHCDMM CC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(N3CCC(C)CC3)c2)ccc1C ZINC000303784771 972025906 /nfs/dbraw/zinc/02/59/06/972025906.db2.gz HGWKMDLAXRBMRB-UHFFFAOYSA-N -1 1 401.532 3.991 20 10 HHCDMM CN(C)c1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000015539720 962785920 /nfs/dbraw/zinc/78/59/20/962785920.db2.gz INLRSHVAKBCXDT-UHFFFAOYSA-N -1 1 423.538 3.826 20 10 HHCDMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3O)c2)c1 ZINC000109677724 969547378 /nfs/dbraw/zinc/54/73/78/969547378.db2.gz SOMGWJHRYYGQDB-UHFFFAOYSA-N -1 1 410.495 3.740 20 10 HHCDMM Cc1c2ccccc2n(C)c1CNC(=O)CCc1c(C)nc(-c2cccnc2)[n-]c1=O ZINC000473277001 994126381 /nfs/dbraw/zinc/12/63/81/994126381.db2.gz APSKZUDSMIIVNG-UHFFFAOYSA-N -1 1 415.497 3.602 20 10 HHCDMM CC1CCN(c2cccc([N-]S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4)c2)CC1 ZINC000760317509 1072242234 /nfs/dbraw/zinc/24/22/34/1072242234.db2.gz GTNOAGQSOMCDNB-UHFFFAOYSA-N -1 1 413.543 3.953 20 10 HHCDMM [O-]c1cc(F)c(F)cc1CN1CCO[C@@H](c2ncn3c2cccc3Br)C1 ZINC001142512624 1072408849 /nfs/dbraw/zinc/40/88/49/1072408849.db2.gz GMNQFOXROMDVMQ-MRXNPFEDSA-N -1 1 424.245 3.654 20 10 HHCDMM CC(C)C(=O)Nc1cc2ccccc2cc1C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784103176 1073629864 /nfs/dbraw/zinc/62/98/64/1073629864.db2.gz JLJAJIMXGGEDDE-UHFFFAOYSA-N -1 1 407.422 3.885 20 10 HHCDMM COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(N3CCC(C)CC3)c2)c(C)c1 ZINC000303765528 972015247 /nfs/dbraw/zinc/01/52/47/972015247.db2.gz DLPHRDPGMXDYMD-UHFFFAOYSA-N -1 1 402.516 3.819 20 10 HHCDMM Cc1nc(-c2ccc(NCc3ccc(N4CCC(O)CC4)c(F)c3)nc2)[n-]c(=O)c1C ZINC000301364635 970889076 /nfs/dbraw/zinc/88/90/76/970889076.db2.gz NFUQXBWIERXFLT-UHFFFAOYSA-N -1 1 423.492 3.573 20 10 HHCDMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000007155202 961040545 /nfs/dbraw/zinc/04/05/45/961040545.db2.gz AEGOFFGJQXONCJ-YVLHZVERSA-N -1 1 422.572 3.598 20 10 HHCDMM COc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1[N-]S(C)(=O)=O ZINC000025599776 964312424 /nfs/dbraw/zinc/31/24/24/964312424.db2.gz XDIVITQLBWMPQU-UHFFFAOYSA-N -1 1 413.499 3.727 20 10 HHCDMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000211368745 970028471 /nfs/dbraw/zinc/02/84/71/970028471.db2.gz HNQPOWZUTFVSHP-GZTJUZNOSA-N -1 1 414.508 3.592 20 10 HHCDMM O=C1CCCC(=O)N1Cc1ccc(NCc2cccc(Br)c2[O-])cc1 ZINC000761229697 1075674628 /nfs/dbraw/zinc/67/46/28/1075674628.db2.gz SQBHIQURPBHBDW-UHFFFAOYSA-N -1 1 403.276 3.806 20 10 HHCDMM CC(C)Cn1ccc2cc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])ccc21 ZINC000303191583 971551652 /nfs/dbraw/zinc/55/16/52/971551652.db2.gz MMLFSVHCTZFDMF-UHFFFAOYSA-N -1 1 401.488 3.627 20 10 HHCDMM CCCn1c(=O)c2c(nc1SCC(=O)c1ccc([O-])c(O)c1)sc1c2CCC1 ZINC000006097440 960834883 /nfs/dbraw/zinc/83/48/83/960834883.db2.gz WYQPRXZUGZSMBY-UHFFFAOYSA-N -1 1 416.524 3.743 20 10 HHCDMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)cc1 ZINC000008170770 961458391 /nfs/dbraw/zinc/45/83/91/961458391.db2.gz MYDWAXJUEZDPPV-UHFFFAOYSA-N -1 1 423.538 3.792 20 10 HHCDMM COc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCC3)c2)cc1Br ZINC000324799680 972725889 /nfs/dbraw/zinc/72/58/89/972725889.db2.gz QAYINOXSEHZWIN-UHFFFAOYSA-N -1 1 411.321 3.859 20 10 HHCDMM COC(=O)c1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1 ZINC000016406703 963035715 /nfs/dbraw/zinc/03/57/15/963035715.db2.gz WNEUMAGPWZQUBT-YVLHZVERSA-N -1 1 415.492 3.550 20 10 HHCDMM Cc1c2ccccc2n(C)c1CNC(=O)c1ccc(I)c([O-])c1 ZINC000473261189 994111822 /nfs/dbraw/zinc/11/18/22/994111822.db2.gz JICKYXQQJRGWSD-UHFFFAOYSA-N -1 1 420.250 3.727 20 10 HHCDMM Cc1nc(-c2ccc(N[C@H](C)c3ccc(N4CCOCC4)cc3)nc2)[n-]c(=O)c1C ZINC000301368713 970890779 /nfs/dbraw/zinc/89/07/79/970890779.db2.gz OQCJCKIZTQUDBJ-QGZVFWFLSA-N -1 1 405.502 3.871 20 10 HHCDMM Cc1nc(-c2ccc(N[C@@H](C)c3ccc(N4CCOCC4)cc3)nc2)[n-]c(=O)c1C ZINC000301368712 970891011 /nfs/dbraw/zinc/89/10/11/970891011.db2.gz OQCJCKIZTQUDBJ-KRWDZBQOSA-N -1 1 405.502 3.871 20 10 HHCDMM COc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2CC(C)C)cc1 ZINC000008232037 961483333 /nfs/dbraw/zinc/48/33/33/961483333.db2.gz RAKXAECAQGSJMU-UHFFFAOYSA-N -1 1 413.499 3.996 20 10 HHCDMM O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000023484271 963833178 /nfs/dbraw/zinc/83/31/78/963833178.db2.gz JPHRIBPXGQQTFL-UHFFFAOYSA-N -1 1 424.526 3.639 20 10 HHCDMM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(N3CCCCCC3)c2)c1 ZINC000760318808 1072243089 /nfs/dbraw/zinc/24/30/89/1072243089.db2.gz SUJSZYUZYCUCLW-UHFFFAOYSA-N -1 1 422.572 3.661 20 10 HHCDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)cc1C ZINC000760344367 1072267221 /nfs/dbraw/zinc/26/72/21/1072267221.db2.gz LSRPITYRBSAOLV-UHFFFAOYSA-N -1 1 420.915 3.658 20 10 HHCDMM CC(C)(c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1)C(F)(F)F ZINC000760667072 1072614277 /nfs/dbraw/zinc/61/42/77/1072614277.db2.gz NQOQJJQCEPIDDH-UHFFFAOYSA-N -1 1 416.421 3.856 20 10 HHCDMM Cc1cc(Br)cn2cc(CN[C@@H](C)c3cc([N+](=O)[O-])ccc3[O-])nc12 ZINC000760880426 1074479033 /nfs/dbraw/zinc/47/90/33/1074479033.db2.gz JSENJFABPFGBBD-NSHDSACASA-N -1 1 405.252 3.870 20 10 HHCDMM CCCN(Cc1ccccc1O)C(=O)c1ccc(I)c([O-])c1 ZINC000760910640 1074621353 /nfs/dbraw/zinc/62/13/53/1074621353.db2.gz GUFYWDHZBVWSMA-UHFFFAOYSA-N -1 1 411.239 3.755 20 10 HHCDMM O=C(CSc1nnc(-c2ccccc2Br)o1)c1ccc([O-])c(O)c1 ZINC000007205276 961066686 /nfs/dbraw/zinc/06/66/86/961066686.db2.gz UHZAYUSZAZIVIM-UHFFFAOYSA-N -1 1 407.245 3.885 20 10 HHCDMM COc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)SC2=S)cn1 ZINC000198436731 970003717 /nfs/dbraw/zinc/00/37/17/970003717.db2.gz AAACVLHNEFHVFI-NTUHNPAUSA-N -1 1 423.313 3.964 20 10 HHCDMM CCCC(=O)Nc1ccc(Cl)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000535710549 1007750160 /nfs/dbraw/zinc/75/01/60/1007750160.db2.gz SHVPVMRJWMBGNQ-UHFFFAOYSA-N -1 1 410.908 3.884 20 10 HHCDMM O=S(=O)([N-]c1cc(F)c(Br)cc1F)c1cccc2nsnc21 ZINC000389248936 972812747 /nfs/dbraw/zinc/81/27/47/972812747.db2.gz MJOSYMOONNMTNP-UHFFFAOYSA-N -1 1 406.233 3.533 20 10 HHCDMM CS(=O)(=O)Nc1ccc([O-])c(-c2nc(-c3ccsc3C(F)(F)F)no2)c1 ZINC000904922469 1071932965 /nfs/dbraw/zinc/93/29/65/1071932965.db2.gz FBDCEIZYOIUOSW-UHFFFAOYSA-N -1 1 405.379 3.561 20 10 HHCDMM CCCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000004788746 960613987 /nfs/dbraw/zinc/61/39/87/960613987.db2.gz ULADDUDODZMOPW-UHFFFAOYSA-N -1 1 404.875 3.846 20 10 HHCDMM Cn1c(-c2ccccc2)cnc1SCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000022267988 963621678 /nfs/dbraw/zinc/62/16/78/963621678.db2.gz RUBMHNRBJCGJAC-UHFFFAOYSA-N -1 1 417.437 3.737 20 10 HHCDMM O=S(=O)([N-]c1ccc(O)cc1)c1ccc(Br)cc1Br ZINC000048440715 968553718 /nfs/dbraw/zinc/55/37/18/968553718.db2.gz WGVQZBXSFYXSKM-UHFFFAOYSA-N -1 1 407.083 3.718 20 10 HHCDMM CS(=O)(=O)Nc1ccc([O-])c(-c2nc(-c3ccc(C(F)(F)F)s3)no2)c1 ZINC000904973656 1071945285 /nfs/dbraw/zinc/94/52/85/1071945285.db2.gz VAPWKUAXAACGTM-UHFFFAOYSA-N -1 1 405.379 3.561 20 10 HHCDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3O)cc2)cc1C ZINC000109678040 969547403 /nfs/dbraw/zinc/54/74/03/969547403.db2.gz CLIFMSNCAIWVRQ-UHFFFAOYSA-N -1 1 410.495 3.740 20 10 HHCDMM CCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C)c(F)cc2Cl)cc1 ZINC000760342583 1072265314 /nfs/dbraw/zinc/26/53/14/1072265314.db2.gz KTEGIRDQSNTBNV-UHFFFAOYSA-N -1 1 420.915 3.740 20 10 HHCDMM O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc21)c1ccc([O-])c(O)c1 ZINC000785417288 1074079233 /nfs/dbraw/zinc/07/92/33/1074079233.db2.gz CFVISNFJYBARBU-UHFFFAOYSA-N -1 1 400.390 3.748 20 10 HHCDMM CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(I)c([O-])c1 ZINC000760852375 1074452158 /nfs/dbraw/zinc/45/21/58/1074452158.db2.gz NSBXHAVYCYBCGU-UHFFFAOYSA-N -1 1 424.282 3.725 20 10 HHCDMM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c1Cl ZINC000023398162 963818173 /nfs/dbraw/zinc/81/81/73/963818173.db2.gz HDXIOTIJAAKOMN-UHFFFAOYSA-N -1 1 423.343 3.783 20 10 HHCDMM CN(Cc1ccccc1O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000302659786 971273377 /nfs/dbraw/zinc/27/33/77/971273377.db2.gz OSTSCCYHJOGWIL-UHFFFAOYSA-N -1 1 413.455 3.738 20 10 HHCDMM COC(=O)c1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1 ZINC000003570213 960553614 /nfs/dbraw/zinc/55/36/14/960553614.db2.gz WNEUMAGPWZQUBT-LICLKQGHSA-N -1 1 415.492 3.550 20 10 HHCDMM CCOc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(Cl)c1[O-] ZINC000216570061 970078904 /nfs/dbraw/zinc/07/89/04/970078904.db2.gz UBZOTDOCPHVJGM-UHFFFAOYSA-N -1 1 404.894 3.553 20 10 HHCDMM O=C(NCc1c(O)ccc2c1CCCC2)c1ccc(I)c([O-])c1 ZINC000760918373 1074653195 /nfs/dbraw/zinc/65/31/95/1074653195.db2.gz MFLQBUGBZFTTMI-UHFFFAOYSA-N -1 1 423.250 3.511 20 10 HHCDMM Cc1cc(=NNC=C2C(=O)[N-]C(=S)N(CC(C)C)C2=O)[nH]c2ccc(Cl)cc12 ZINC000029004129 965238410 /nfs/dbraw/zinc/23/84/10/965238410.db2.gz HLPIRWLUSIKBQL-ZSOIEALJSA-N -1 1 417.922 3.737 20 10 HHCDMM CN(Cc1ccccc1O)c1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cn1 ZINC000302613379 971264134 /nfs/dbraw/zinc/26/41/34/971264134.db2.gz FJRFKKHDRFAGLP-UHFFFAOYSA-N -1 1 405.426 3.503 20 10 HHCDMM O=C(CSc1n[nH]c(-c2ccccc2Br)n1)c1ccc([O-])c(O)c1 ZINC000007251987 961090529 /nfs/dbraw/zinc/09/05/29/961090529.db2.gz BUZDAENMXMKZRH-UHFFFAOYSA-N -1 1 406.261 3.620 20 10 HHCDMM O=S(=O)([N-]Cc1ccccc1O)c1c(Cl)cc(Br)cc1Cl ZINC000158577205 970445316 /nfs/dbraw/zinc/44/53/16/970445316.db2.gz FAPQQQKPMVZNOF-UHFFFAOYSA-N -1 1 411.104 3.940 20 10 HHCDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC000318012324 972659225 /nfs/dbraw/zinc/65/92/25/972659225.db2.gz WSDJMMDGVSQPCB-UHFFFAOYSA-N -1 1 407.629 3.517 20 10 HHCDMM O=C(COC(=O)c1cc(-c2cccnc2)nc2ccccc21)c1ccc([O-])c(O)c1 ZINC000785419054 1074091381 /nfs/dbraw/zinc/09/13/81/1074091381.db2.gz FYXHFEZDKVNDLS-UHFFFAOYSA-N -1 1 400.390 3.748 20 10 HHCDMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000007155194 961041190 /nfs/dbraw/zinc/04/11/90/961041190.db2.gz RAFHMCYWHCMIDR-YBEGLDIGSA-N -1 1 408.464 3.936 20 10 HHCDMM O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc([O-])c(O)c1 ZINC000023599358 963857773 /nfs/dbraw/zinc/85/77/73/963857773.db2.gz YQEZZFBERBDAGO-UHFFFAOYSA-N -1 1 418.478 3.775 20 10 HHCDMM O=S(=O)([N-]c1cc(F)c(F)cc1Br)c1cccc2nsnc21 ZINC000538938766 1007222677 /nfs/dbraw/zinc/22/26/77/1007222677.db2.gz JFNQIMAYACPLKL-UHFFFAOYSA-N -1 1 406.233 3.533 20 10 HHCDMM O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccc([O-])c(O)c1 ZINC000002643276 960473006 /nfs/dbraw/zinc/47/30/06/960473006.db2.gz BDYCJPAOHVKTCS-UHFFFAOYSA-N -1 1 422.437 3.911 20 10 HHCDMM CCN(Cc1ccc(N(C)C)cc1)C(=O)Cn1c(=S)[n-]nc1-c1cccs1 ZINC000115344113 969836807 /nfs/dbraw/zinc/83/68/07/969836807.db2.gz NPDLQKBASPVHRO-UHFFFAOYSA-N -1 1 401.561 3.784 20 10 HHCDMM Nc1ccc(CC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000237922377 970395821 /nfs/dbraw/zinc/39/58/21/970395821.db2.gz JMEKVTUFZWMJGF-UHFFFAOYSA-N -1 1 417.437 3.529 20 10 HHCDMM O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cc(F)c(F)cc2[O-])CC1 ZINC001142527400 1072420418 /nfs/dbraw/zinc/42/04/18/1072420418.db2.gz TUFKVYBKNITBNX-UHFFFAOYSA-N -1 1 401.240 3.935 20 10 HHCDMM O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(I)c([O-])c1 ZINC000760846867 1074445219 /nfs/dbraw/zinc/44/52/19/1074445219.db2.gz SQMLWVZODUECFW-UHFFFAOYSA-N -1 1 422.266 3.527 20 10 HHCDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(NC3CCCCC3)cc2)c1 ZINC000116615157 969909257 /nfs/dbraw/zinc/90/92/57/969909257.db2.gz RDXPYBXMPKAKJG-UHFFFAOYSA-N -1 1 403.504 3.761 20 10 HHCDMM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(N3CCC(C)CC3)c2)c1 ZINC000760317595 1072242121 /nfs/dbraw/zinc/24/21/21/1072242121.db2.gz JYSCUVBCJZPOFH-UHFFFAOYSA-N -1 1 422.572 3.517 20 10 HHCDMM O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc([O-])c(O)c1 ZINC000004309015 960577338 /nfs/dbraw/zinc/57/73/38/960577338.db2.gz SIAAPCFCEYRKLG-UHFFFAOYSA-N -1 1 407.451 3.973 20 10 HHCDMM O=S(=O)([N-]c1ccc(Br)cc1Cl)c1cccc2nsnc21 ZINC000014256585 962454235 /nfs/dbraw/zinc/45/42/35/962454235.db2.gz FRDYOLFDIAOUNF-UHFFFAOYSA-N -1 1 404.698 3.908 20 10 HHCDMM CN(C)c1ccc(CNC(=O)Cn2c(=S)[n-]nc2-c2ccc(Cl)cc2)cc1 ZINC000018215397 963288876 /nfs/dbraw/zinc/28/88/76/963288876.db2.gz PXYTZNWSSSKKLN-UHFFFAOYSA-N -1 1 401.923 3.643 20 10 HHCDMM O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccc([O-])c(O)c1 ZINC000028848991 965200677 /nfs/dbraw/zinc/20/06/77/965200677.db2.gz JKABSRALFPXJQC-ZDUSSCGKSA-N -1 1 417.512 3.572 20 10 HHCDMM CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1C ZINC000393078451 972860176 /nfs/dbraw/zinc/86/01/76/972860176.db2.gz KPWLGYRVTYQNQQ-UHFFFAOYSA-N -1 1 407.275 3.621 20 10 HHCDMM CC(C)(C)Cc1nc(-c2ccc(C(=O)OCC(=O)c3ccc([O-])c(O)c3)cc2)no1 ZINC000783860058 1072461665 /nfs/dbraw/zinc/46/16/65/1072461665.db2.gz XNUFMKLJYNJMJT-UHFFFAOYSA-N -1 1 410.426 3.776 20 10 HHCDMM O=C(Nc1cccc(N2CCCC2)c1)c1ccc(I)c([O-])c1 ZINC000760849647 1074447847 /nfs/dbraw/zinc/44/78/47/1074447847.db2.gz NNWJVEOAHKZBFA-UHFFFAOYSA-N -1 1 408.239 3.849 20 10 HHCDMM CN(C)c1ccc(CN(C)C(=O)Cn2c(=S)[n-]nc2-c2ccc(Cl)cc2)cc1 ZINC000018150687 963279180 /nfs/dbraw/zinc/27/91/80/963279180.db2.gz VIMIMFPMJOXYPH-UHFFFAOYSA-N -1 1 415.950 3.986 20 10 HHCDMM Nc1ccc(CC[N-]S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cc1 ZINC000385909181 972796979 /nfs/dbraw/zinc/79/69/79/972796979.db2.gz VEUMJHUJGWTKFO-UHFFFAOYSA-N -1 1 424.147 3.859 20 10 HHCDMM [O-]c1cc(F)c(F)cc1CN1CCO[C@H](c2ncn3c2cccc3Br)C1 ZINC001142512623 1072408799 /nfs/dbraw/zinc/40/87/99/1072408799.db2.gz GMNQFOXROMDVMQ-INIZCTEOSA-N -1 1 424.245 3.654 20 10 HHCDMM Cc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2N2CCCCC2)cc1 ZINC000019420698 963364747 /nfs/dbraw/zinc/36/47/47/963364747.db2.gz CKDIPEJTBZSBEF-UHFFFAOYSA-N -1 1 424.526 3.952 20 10 HHCDMM Cc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2N2CCCC2)cc1 ZINC000019488329 963366738 /nfs/dbraw/zinc/36/67/38/963366738.db2.gz FUQNOYIGDLWPOV-UHFFFAOYSA-N -1 1 410.499 3.562 20 10 HHCDMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000211368815 970028311 /nfs/dbraw/zinc/02/83/11/970028311.db2.gz AEGOFFGJQXONCJ-LICLKQGHSA-N -1 1 422.572 3.598 20 10 HHCDMM Cc1oc2c(ccc([O-])c2CN2CCC3(COC(=O)N3)CC2)c(=O)c1-c1ccccc1 ZINC000784020603 1072019297 /nfs/dbraw/zinc/01/92/97/1072019297.db2.gz IFYDTDFSDMQURN-UHFFFAOYSA-N -1 1 420.465 3.548 20 10 HHCDMM CC(C)N(C)C(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000523399533 1011879032 /nfs/dbraw/zinc/87/90/32/1011879032.db2.gz XWYWRYZPMRSDBR-UHFFFAOYSA-N -1 1 424.935 3.626 20 10 HHCDMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000008171029 961458314 /nfs/dbraw/zinc/45/83/14/961458314.db2.gz ILQKEVUBJADCTP-UHFFFAOYSA-N -1 1 423.538 3.792 20 10 HHCDMM O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccc([O-])c(O)c1 ZINC000010442961 961822768 /nfs/dbraw/zinc/82/27/68/961822768.db2.gz HYIOFKQVSJXKOA-UHFFFAOYSA-N -1 1 422.437 3.911 20 10 HHCDMM O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccc([O-])c(O)c1 ZINC000028848994 965200462 /nfs/dbraw/zinc/20/04/62/965200462.db2.gz JKABSRALFPXJQC-CYBMUJFWSA-N -1 1 417.512 3.572 20 10 HHCDMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3O)ccc2C)cc1 ZINC000116289521 969884412 /nfs/dbraw/zinc/88/44/12/969884412.db2.gz OWXXYXVCUKKXEF-UHFFFAOYSA-N -1 1 410.495 3.740 20 10 HHCDMM O=C1[N-]C(=S)S/C1=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000211368597 970028511 /nfs/dbraw/zinc/02/85/11/970028511.db2.gz RAFHMCYWHCMIDR-MHWRWJLKSA-N -1 1 408.464 3.936 20 10 HHCDMM COc1cc(Br)cc(S(=O)(=O)[N-]c2cccc(N3CCCC3)c2)c1 ZINC000760603847 1071979260 /nfs/dbraw/zinc/97/92/60/1071979260.db2.gz ZROHYHRVYZGWAG-UHFFFAOYSA-N -1 1 411.321 3.859 20 10 HHCDMM O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000007072076 961003456 /nfs/dbraw/zinc/00/34/56/961003456.db2.gz MZFKTUZTNDVCIP-UHFFFAOYSA-N -1 1 410.499 3.644 20 10 HHCDMM O=C(NCc1ccc(N2CCSCC2)cc1)c1cc(Br)ccc1[O-] ZINC000108195347 969364217 /nfs/dbraw/zinc/36/42/17/969364217.db2.gz CHFDDMZPGBYSEV-UHFFFAOYSA-N -1 1 407.333 3.638 20 10 HHCDMM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1Cl ZINC000028257016 965064578 /nfs/dbraw/zinc/06/45/78/965064578.db2.gz ZZRJCRCZIIIDJT-UHFFFAOYSA-N -1 1 410.904 3.666 20 10 HHCDMM